diff --git a/examples/USER/atc/cauchy_born/cb_biaxial.screen b/examples/USER/atc/cauchy_born/cb_biaxial.screen index 0d1e6a220a..f6d0116eab 100644 --- a/examples/USER/atc/cauchy_born/cb_biaxial.screen +++ b/examples/USER/atc/cauchy_born/cb_biaxial.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 @@ -74,7 +74,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 0 0 -4.8909909e-07 -4.8909886e-07 -4.8910238e-07 3.8880943e-13 -1.7762988e-12 -1.6027127e-12 0 -871.99483 1 1 0 -4.8909976e-07 -4.8909976e-07 -4.8910453e-07 5.2088849e-13 -1.9469417e-12 -1.714206e-12 0 -871.99483 1 -Loop time of 0.00493699 on 4 procs for 1 steps with 432 atoms +Loop time of 0.00487196 on 4 procs for 1 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -85,11 +85,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.59178e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00400245 (81.0706) +Pair time (%) = 0.00400937 (82.2946) Neigh time (%) = 0 (0) -Comm time (%) = 0.00063026 (12.7661) +Comm time (%) = 0.000626504 (12.8594) Outpt time (%) = 0 (0) -Other time (%) = 0.000304282 (6.1633) +Other time (%) = 0.000236094 (4.84597) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -111,13 +111,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 1 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 2 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1 -Loop time of 0.109179 on 4 procs for 1 steps with 432 atoms +Loop time of 0.103781 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00135243 (1.23872) +Pair time (%) = 0.00134903 (1.29988) Neigh time (%) = 0 (0) -Comm time (%) = 0.000175953 (0.161159) -Outpt time (%) = 0.000232399 (0.212859) -Other time (%) = 0.107419 (98.3873) +Comm time (%) = 0.000217974 (0.210033) +Outpt time (%) = 0.000301063 (0.290095) +Other time (%) = 0.101913 (98.2) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -158,7 +158,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 2 1 -91.357902 91.748981 5.9495117 4.4461448e-13 -1.151199e-12 -1.6213907e-12 0.005 -871.8904 1 4 1 -91.357902 91.748981 5.9495117 1.1843442e-13 -1.1753736e-12 2.0631862e-13 0.005 -871.8904 1 -Loop time of 0.00749826 on 4 procs for 2 steps with 432 atoms +Loop time of 0.00772023 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -169,11 +169,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.97412e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.00628054 (83.7599) +Pair time (%) = 0.00637615 (82.5901) Neigh time (%) = 0 (0) -Comm time (%) = 0.000852108 (11.3641) +Comm time (%) = 0.000853419 (11.0543) Outpt time (%) = 0 (0) -Other time (%) = 0.000365615 (4.87599) +Other time (%) = 0.000490665 (6.35558) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -195,13 +195,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 4 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 5 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1 -Loop time of 0.112613 on 4 procs for 1 steps with 432 atoms +Loop time of 0.107659 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00136155 (1.20905) +Pair time (%) = 0.00135696 (1.26042) Neigh time (%) = 0 (0) -Comm time (%) = 0.000247359 (0.219654) -Outpt time (%) = 0.00382805 (3.39929) -Other time (%) = 0.107176 (95.172) +Comm time (%) = 0.000223637 (0.207726) +Outpt time (%) = 0.00361413 (3.357) +Other time (%) = 0.102465 (95.1749) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -242,7 +242,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 5 2 -171.87971 184.21354 24.007425 2.4269349e-13 3.1283039e-12 2.293625e-12 0.010025 -871.15868 1 7 2 -171.87971 184.21354 24.007425 -1.0629975e-12 1.690591e-12 2.2967994e-12 0.010025 -871.15868 1 -Loop time of 0.00739127 on 4 procs for 2 steps with 432 atoms +Loop time of 0.00760603 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -253,11 +253,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.52853e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.00619501 (83.8152) +Pair time (%) = 0.00624537 (82.1108) Neigh time (%) = 0 (0) -Comm time (%) = 0.000802398 (10.856) +Comm time (%) = 0.000924885 (12.1599) Outpt time (%) = 0 (0) -Other time (%) = 0.000393867 (5.32882) +Other time (%) = 0.00043577 (5.72926) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -279,13 +279,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 7 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 8 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1 -Loop time of 0.112138 on 4 procs for 1 steps with 432 atoms +Loop time of 0.106776 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00134319 (1.1978) +Pair time (%) = 0.00135279 (1.26694) Neigh time (%) = 0 (0) -Comm time (%) = 0.000202775 (0.180826) -Outpt time (%) = 0.0036608 (3.26454) -Other time (%) = 0.106932 (95.3568) +Comm time (%) = 0.00023371 (0.218878) +Outpt time (%) = 0.00372851 (3.49189) +Other time (%) = 0.101461 (95.0223) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -326,7 +326,7 @@ Memory usage per processor = 23.7277 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 8 3 -256.21626 277.50951 57.50796 -1.4695091e-13 4.1657011e-13 7.7445306e-13 0.015075125 -870.22745 1 11 3 -256.21626 277.50951 57.50796 -7.7055184e-13 3.5561707e-14 -1.2297109e-12 0.015075125 -870.22745 1 -Loop time of 0.0100762 on 4 procs for 3 steps with 432 atoms +Loop time of 0.0100781 on 4 procs for 3 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -337,11 +337,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.3731e-14 Iterations, force evaluations = 3 6 -Pair time (%) = 0.00842237 (83.5866) +Pair time (%) = 0.00844342 (83.7796) Neigh time (%) = 0 (0) -Comm time (%) = 0.00119847 (11.894) +Comm time (%) = 0.00117421 (11.6511) Outpt time (%) = 0 (0) -Other time (%) = 0.000455379 (4.51935) +Other time (%) = 0.000460505 (4.56935) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -363,13 +363,13 @@ Memory usage per processor = 23.0409 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv 11 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 12 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1 -Loop time of 0.163245 on 4 procs for 1 steps with 432 atoms +Loop time of 0.110126 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00132376 (0.810903) +Pair time (%) = 0.00132722 (1.20518) Neigh time (%) = 0 (0) -Comm time (%) = 0.000195086 (0.119505) -Outpt time (%) = 0.0115035 (7.04678) -Other time (%) = 0.150223 (92.0228) +Comm time (%) = 0.000204682 (0.185863) +Outpt time (%) = 0.00370532 (3.36463) +Other time (%) = 0.104888 (95.2443) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/cb_shear.screen b/examples/USER/atc/cauchy_born/cb_shear.screen index 09140d43e5..f34a463536 100644 --- a/examples/USER/atc/cauchy_born/cb_shear.screen +++ b/examples/USER/atc/cauchy_born/cb_shear.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic variable lattice_constant equal 4.08 @@ -78,7 +78,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 0 0 8.2990138e-10 8.090598e-10 1.2401824e-09 -2.047237e-10 -1.675329e-10 -2.052466e-10 0 -1697.76 0 0 0 2 0 1.4564068e-09 1.4626573e-09 1.5311855e-09 1.91865e-11 2.9536813e-11 -6.2429255e-12 0 -1697.76 0 0 0 -Loop time of 0.0331877 on 4 procs for 2 steps with 432 atoms +Loop time of 0.00196111 on 4 procs for 2 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -89,11 +89,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.59344e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.00367767 (11.0814) +Pair time (%) = 0.00122106 (62.2637) Neigh time (%) = 0 (0) -Comm time (%) = 0.0172022 (51.8331) +Comm time (%) = 0.000472903 (24.114) Outpt time (%) = 0 (0) -Other time (%) = 0.0123078 (37.0855) +Other time (%) = 0.000267148 (13.6223) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -115,13 +115,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 2 0 1.1686684e-09 1.1704144e-09 1.1818848e-09 -7.0034742e-11 -2.0734576e-10 -2.246665e-10 0 -1697.76 0 0 0 3 0 1.3913827e-09 1.417767e-09 1.507396e-09 1.3580144e-11 6.6948897e-11 3.137377e-13 0 -1697.76 0 0 0 -Loop time of 0.0194613 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0195831 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.000263691 (1.35495) +Pair time (%) = 0.000263453 (1.34531) Neigh time (%) = 0 (0) -Comm time (%) = 8.98838e-05 (0.461858) -Outpt time (%) = 0.000126779 (0.651441) -Other time (%) = 0.018981 (97.5318) +Comm time (%) = 0.000127554 (0.651347) +Outpt time (%) = 0.000147462 (0.753006) +Other time (%) = 0.0190446 (97.2503) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -157,7 +157,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 3 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.2571381e-10 -2.3527902e-10 0.00020424837 -1697.7555 0.0204 0 0 8 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.9823269e-11 1.6162796e-11 0.00020424837 -1697.7555 0.0204 0 0 -Loop time of 0.00386053 on 4 procs for 5 steps with 432 atoms +Loop time of 0.00527811 on 4 procs for 5 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -168,11 +168,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.33382e-14 Iterations, force evaluations = 5 10 -Pair time (%) = 0.00253791 (65.7398) +Pair time (%) = 0.00253195 (47.9707) Neigh time (%) = 0 (0) -Comm time (%) = 0.000785768 (20.3539) +Comm time (%) = 0.000792146 (15.0081) Outpt time (%) = 0 (0) -Other time (%) = 0.000536859 (13.9063) +Other time (%) = 0.00195402 (37.0212) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -194,13 +194,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 8 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.3329305e-10 -1.817966e-10 0.00020424837 -1697.7555 0.0204 0 0 9 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.153706e-11 6.5233191e-11 0.00020424837 -1697.7555 0.0204 0 0 -Loop time of 0.0218393 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0221498 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.000262439 (1.20168) +Pair time (%) = 0.000262737 (1.18618) Neigh time (%) = 0 (0) -Comm time (%) = 8.62479e-05 (0.39492) -Outpt time (%) = 0.00235128 (10.7663) -Other time (%) = 0.0191393 (87.6371) +Comm time (%) = 8.57711e-05 (0.387232) +Outpt time (%) = 0.00226408 (10.2217) +Other time (%) = 0.0195372 (88.2049) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -236,7 +236,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 9 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.3165313e-10 -1.7366821e-10 0.00040849673 -1697.7421 0.0408 0 0 13 2 27.545381 40.190743 -4.6066242 -4693.1379 -2.0177729e-11 5.6927478e-11 0.00040849673 -1697.7421 0.0408 0 0 -Loop time of 0.00320125 on 4 procs for 4 steps with 432 atoms +Loop time of 0.00313926 on 4 procs for 4 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -247,11 +247,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.87297e-14 Iterations, force evaluations = 4 8 -Pair time (%) = 0.00207806 (64.914) +Pair time (%) = 0.00208008 (66.2603) Neigh time (%) = 0 (0) -Comm time (%) = 0.000690341 (21.5648) +Comm time (%) = 0.000633419 (20.1773) Outpt time (%) = 0 (0) -Other time (%) = 0.000432849 (13.5213) +Other time (%) = 0.000425756 (13.5623) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -273,13 +273,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 13 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.1765618e-10 -1.586376e-10 0.00040849673 -1697.7421 0.0408 0 0 14 2 27.545381 40.190743 -4.6066242 -4693.1379 -3.767429e-11 6.1228867e-11 0.00040849673 -1697.7421 0.0408 0 0 -Loop time of 0.240252 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0225627 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.00276661 (1.15155) +Pair time (%) = 0.000272751 (1.20886) Neigh time (%) = 0 (0) -Comm time (%) = 0.0216646 (9.01744) -Outpt time (%) = 0.05042 (20.9863) -Other time (%) = 0.165401 (68.8447) +Comm time (%) = 0.000102282 (0.453322) +Outpt time (%) = 0.00245351 (10.8742) +Other time (%) = 0.0197341 (87.4636) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -315,7 +315,7 @@ Memory usage per processor = 23.608 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 14 3 61.977233 90.430962 -10.364808 -7039.9591 -1.4718693e-10 -1.6595966e-10 0.0006127451 -1697.7197 0.0612 0 0 18 3 61.977233 90.430962 -10.364808 -7039.9591 -9.9031986e-12 6.1389525e-11 0.0006127451 -1697.7197 0.0612 0 0 -Loop time of 0.0030961 on 4 procs for 4 steps with 432 atoms +Loop time of 0.00311947 on 4 procs for 4 steps with 432 atoms Minimization stats: Stopping criterion = energy tolerance @@ -326,11 +326,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.86812e-14 Iterations, force evaluations = 4 8 -Pair time (%) = 0.00208038 (67.1935) +Pair time (%) = 0.00208604 (66.8718) Neigh time (%) = 0 (0) -Comm time (%) = 0.000579238 (18.7086) +Comm time (%) = 0.000576317 (18.4749) Outpt time (%) = 0 (0) -Other time (%) = 0.000436485 (14.0979) +Other time (%) = 0.000457108 (14.6534) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -352,13 +352,13 @@ Memory usage per processor = 22.9213 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz 18 3 61.977233 90.430962 -10.364808 -7039.9591 -5.2551822e-11 -1.5970613e-10 0.0006127451 -1697.7197 0.0612 0 0 19 3 61.977233 90.430962 -10.364808 -7039.9591 -1.697518e-12 6.6900396e-11 0.0006127451 -1697.7197 0.0612 0 0 -Loop time of 0.0218921 on 4 procs for 1 steps with 432 atoms +Loop time of 0.0221996 on 4 procs for 1 steps with 432 atoms -Pair time (%) = 0.000263453 (1.20342) +Pair time (%) = 0.00026077 (1.17466) Neigh time (%) = 0 (0) -Comm time (%) = 8.04663e-05 (0.367559) -Outpt time (%) = 0.00220877 (10.0894) -Other time (%) = 0.0193394 (88.3397) +Comm time (%) = 9.17912e-05 (0.413482) +Outpt time (%) = 0.0023787 (10.7151) +Other time (%) = 0.0194683 (87.6968) Nlocal: 108 ave 108 max 108 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain.screen b/examples/USER/atc/cauchy_born/cb_unistrain.screen index bc4855f9ea..d2acb30f52 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic # create domain @@ -8,6 +8,21 @@ region BOX block -8 8 -2 2 -2 2 boundary f p p create_box 1 BOX Created orthogonal box = (-42.0498 -10.5125 -10.5125) to (42.0498 10.5125 10.5125) +terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:33578] *** Process received signal *** +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:33579] *** Process received signal *** +[pharsalus:33579] Signal: Aborted (6) +[pharsalus:33579] Signal code: (-6) +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:33580] *** Process received signal *** +[pharsalus:33580] Signal: Aborted (6) +[pharsalus:33580] Signal code: (-6) +[pharsalus:33578] Signal: Aborted (6) +[pharsalus:33578] Signal code: (-6) + ATC: P1, ERROR: elastic_deformation_gradient is not a valid field + ATC: P2, ERROR: elastic_deformation_gradient is not a valid field + ATC: P3, ERROR: elastic_deformation_gradient is not a valid field 4 by 1 by 1 MPI processor grid # create atoms region MD block -7 7 -2 2 -2 2 @@ -33,8 +48,6 @@ ATC: constructing shape function field estimate with parameter file Ar_CauchyBor ATC: version 2.0 ATC: peratom PE compute created with ID: 3 fix_modify AtC mesh create 8 1 1 BOX f p p - ATC: P1, ERROR: elastic_deformation_gradient is not a valid field - ATC: P3, ERROR: elastic_deformation_gradient is not a valid field ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements fix_modify AtC fields none fix_modify AtC fields add displacement @@ -42,83 +55,70 @@ fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_bor fix_modify AtC gradients add displacement fix_modify AtC fields add elastic_deformation_gradient ATC: P0, ERROR: elastic_deformation_gradient is not a valid field -terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10446] *** Process received signal *** - ATC: P2, ERROR: elastic_deformation_gradient is not a valid field -[pharsalus:10446] Signal: Aborted (6) -[pharsalus:10446] Signal code: (-6) ATC::ATC_Error' -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10444] *** Process received signal *** -[pharsalus:10444] Signal: Aborted (6) -[pharsalus:10444] Signal code: (-6) -terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10445] *** Process received signal *** -[pharsalus:10443] *** Process received signal *** -[pharsalus:10443] Signal: Aborted (6) -[pharsalus:10443] Signal code: (-6) -[pharsalus:10445] Signal: Aborted (6) -[pharsalus:10445] Signal code: (-6) -[pharsalus:10446] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10446] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10446] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10446] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10446] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10446] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10446] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10446] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10446] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10446] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10446] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10446] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10446] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10446] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10446] *** End of error message *** -[pharsalus:10444] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10444] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10444] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10444] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10444] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10444] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10444] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10444] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10444] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10444] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10444] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10444] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10444] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10444] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10444] *** End of error message *** -[pharsalus:10445] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10445] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10445] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10445] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10445] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10445] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10445] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10445] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10445] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10445] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10445] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10445] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10445] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10445] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10445] *** End of error message *** -[pharsalus:10443] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10443] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10443] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10443] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10443] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10443] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10443] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10443] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10443] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10443] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10443] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10443] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10443] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10443] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10443] *** End of error message *** +[pharsalus:33577] *** Process received signal *** +[pharsalus:33577] Signal: Aborted (6) +[pharsalus:33577] Signal code: (-6) +[pharsalus:33579] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33580] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33580] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33580] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33580] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33580] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33580] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33580] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33580] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33580] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33580] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33580] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33580] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33580] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33580] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33580] *** End of error message *** +[pharsalus:33578] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33578] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33578] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33578] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33578] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33578] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33578] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33578] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33578] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33578] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33578] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33578] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33578] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33578] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33578] *** End of error message *** +[pharsalus:33579] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33579] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33579] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33579] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33579] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33579] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33579] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33579] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33579] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33579] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33579] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33579] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33579] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33579] *** End of error message *** +[pharsalus:33577] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33577] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33577] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33577] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33577] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33577] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33577] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33577] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33577] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33577] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33577] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33577] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33577] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33577] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33577] *** End of error message *** -------------------------------------------------------------------------- -mpirun noticed that process rank 3 with PID 10446 on node pharsalus exited on signal 6 (Aborted). +mpirun noticed that process rank 1 with PID 33578 on node pharsalus exited on signal 6 (Aborted). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen b/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen index c81fb83fdc..3ae144342b 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic # create domain @@ -59,13 +59,13 @@ Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46 -Loop time of 0.0118909 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0115304 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000975728 (8.20564) +Pair time (%) = 0.000958979 (8.31696) Neigh time (%) = 0 (0) -Comm time (%) = 0.000169992 (1.4296) -Outpt time (%) = 0.000121474 (1.02157) -Other time (%) = 0.0106238 (89.3432) +Comm time (%) = 0.000143528 (1.24478) +Outpt time (%) = 0.000153244 (1.32904) +Other time (%) = 0.0102746 (89.1092) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -91,13 +91,13 @@ Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46 -Loop time of 0.0149563 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0143714 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000985682 (6.59042) +Pair time (%) = 0.000925481 (6.43975) Neigh time (%) = 0 (0) -Comm time (%) = 0.000138521 (0.926173) -Outpt time (%) = 0.00134301 (8.97958) -Other time (%) = 0.0124891 (83.5038) +Comm time (%) = 0.000151753 (1.05594) +Outpt time (%) = 0.00112426 (7.82292) +Other time (%) = 0.0121699 (84.6814) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -123,13 +123,13 @@ Memory usage per processor = 22.7644 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46 -Loop time of 0.014312 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0142109 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000921488 (6.43858) +Pair time (%) = 0.000919223 (6.46842) Neigh time (%) = 0 (0) -Comm time (%) = 0.000142694 (0.997022) -Outpt time (%) = 0.00125045 (8.73706) -Other time (%) = 0.0119973 (83.8273) +Comm time (%) = 0.000149786 (1.05402) +Outpt time (%) = 0.00112605 (7.92383) +Other time (%) = 0.0120159 (84.5537) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen b/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen index 34acd61308..422c80eab0 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic # create domain @@ -73,13 +73,13 @@ Memory usage per processor = 44.055 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3488.8211 0 -387.61198 65.28 16.32 16.32 1 0 -3488.8211 0 -387.61198 65.28 16.32 16.32 -Loop time of 0.0118712 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0123403 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000949979 (8.00241) +Pair time (%) = 0.000936925 (7.5924) Neigh time (%) = 0 (0) -Comm time (%) = 0.000117362 (0.988628) -Outpt time (%) = 9.75132e-05 (0.821429) -Other time (%) = 0.0107063 (90.1875) +Comm time (%) = 0.000136614 (1.10705) +Outpt time (%) = 0.00010848 (0.879074) +Other time (%) = 0.0111583 (90.4215) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -105,13 +105,13 @@ Memory usage per processor = 44.055 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3488.7472 0 -447.10849 65.28 16.32 16.32 2 1 -3488.7472 0 -447.10849 65.28 16.32 16.32 -Loop time of 0.0162004 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0299562 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.00097096 (5.99342) +Pair time (%) = 0.00594449 (19.844) Neigh time (%) = 0 (0) -Comm time (%) = 0.000199258 (1.22996) -Outpt time (%) = 0.00033772 (2.08464) -Other time (%) = 0.0146925 (90.692) +Comm time (%) = 0.00265878 (8.87558) +Outpt time (%) = 0.00029248 (0.97636) +Other time (%) = 0.0210604 (70.3041) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -137,13 +137,13 @@ Memory usage per processor = 44.055 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3488.6569 0 -506.40727 65.28 16.32 16.32 3 2 -3488.6569 0 -506.40727 65.28 16.32 16.32 -Loop time of 0.016175 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0164179 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000927985 (5.73716) +Pair time (%) = 0.000935555 (5.69837) Neigh time (%) = 0 (0) -Comm time (%) = 0.000153363 (0.948148) -Outpt time (%) = 0.000373006 (2.30607) -Other time (%) = 0.0147206 (91.0086) +Comm time (%) = 0.000143349 (0.873126) +Outpt time (%) = 0.000288785 (1.75896) +Other time (%) = 0.0150502 (91.6695) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen b/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen index b00fb1abed..641988a466 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic # create domain @@ -76,13 +76,13 @@ Memory usage per processor = 43.9024 Mbytes Step step PotEng KinEng Press Lx Ly Lz 0 0 -3435.8868 0 50.003991 65.28 16.32 16.32 1 0 -3435.8868 0 50.003991 65.28 16.32 16.32 -Loop time of 0.00991845 on 4 procs for 1 steps with 896 atoms +Loop time of 0.00907576 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000431955 (4.35506) +Pair time (%) = 0.000409544 (4.5125) Neigh time (%) = 0 (0) -Comm time (%) = 0.000183165 (1.84671) -Outpt time (%) = 7.67112e-05 (0.773419) -Other time (%) = 0.00922662 (93.0248) +Comm time (%) = 0.000166595 (1.8356) +Outpt time (%) = 0.000163734 (1.80408) +Other time (%) = 0.00833589 (91.8478) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -108,13 +108,13 @@ Memory usage per processor = 43.9024 Mbytes Step step PotEng KinEng Press Lx Ly Lz 1 1 -3435.904 0 -77.521908 65.28 16.32 16.32 2 1 -3435.904 0 -77.521908 65.28 16.32 16.32 -Loop time of 0.0137113 on 4 procs for 1 steps with 896 atoms +Loop time of 0.0131203 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000457823 (3.33903) +Pair time (%) = 0.000410676 (3.13008) Neigh time (%) = 0 (0) -Comm time (%) = 0.000109017 (0.795089) -Outpt time (%) = 0.000366211 (2.67087) -Other time (%) = 0.0127782 (93.195) +Comm time (%) = 0.000128627 (0.980365) +Outpt time (%) = 0.000374734 (2.85614) +Other time (%) = 0.0122063 (93.0334) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -140,13 +140,13 @@ Memory usage per processor = 43.9024 Mbytes Step step PotEng KinEng Press Lx Ly Lz 2 2 -3435.8757 0 -203.99195 65.28 16.32 16.32 3 2 -3435.8757 0 -203.99195 65.28 16.32 16.32 -Loop time of 0.0138195 on 4 procs for 1 steps with 896 atoms +Loop time of 0.013119 on 4 procs for 1 steps with 896 atoms -Pair time (%) = 0.000415981 (3.01011) +Pair time (%) = 0.000416636 (3.17583) Neigh time (%) = 0 (0) -Comm time (%) = 0.000124633 (0.901868) -Outpt time (%) = 0.000336647 (2.43604) -Other time (%) = 0.0129422 (93.652) +Comm time (%) = 0.000141144 (1.07587) +Outpt time (%) = 0.000354707 (2.70377) +Other time (%) = 0.0122065 (93.0445) Nlocal: 224 ave 256 max 192 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/cauchy_born/cb_volumetric.screen b/examples/USER/atc/cauchy_born/cb_volumetric.screen index ffb54d4359..cde6315e1f 100644 --- a/examples/USER/atc/cauchy_born/cb_volumetric.screen +++ b/examples/USER/atc/cauchy_born/cb_volumetric.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 @@ -71,7 +71,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 0 0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13 0 -1743.9897 1 0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13 0 -1743.9897 -Loop time of 0.00986111 on 4 procs for 1 steps with 864 atoms +Loop time of 0.010337 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -82,11 +82,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.80689e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00795078 (80.6277) +Pair time (%) = 0.00803959 (77.775) Neigh time (%) = 0 (0) -Comm time (%) = 0.00155658 (15.785) +Comm time (%) = 0.00185275 (17.9235) Outpt time (%) = 0 (0) -Other time (%) = 0.000353754 (3.58736) +Other time (%) = 0.000444651 (4.30155) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -108,13 +108,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 1 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 2 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897 -Loop time of 0.589029 on 4 procs for 1 steps with 864 atoms +Loop time of 0.570597 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00269467 (0.457476) +Pair time (%) = 0.00268507 (0.470572) Neigh time (%) = 0 (0) -Comm time (%) = 0.000495553 (0.0841305) -Outpt time (%) = 0.000582933 (0.0989652) -Other time (%) = 0.585256 (99.3594) +Comm time (%) = 0.00057584 (0.100919) +Outpt time (%) = 0.036393 (6.37806) +Other time (%) = 0.530943 (93.0504) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -153,7 +153,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 2 1 -429.84615 -429.84615 -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13 0.005 -1742.4738 4 1 -429.84615 -429.84615 -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 -Loop time of 0.0154624 on 4 procs for 2 steps with 864 atoms +Loop time of 0.0152799 on 4 procs for 2 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -164,11 +164,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.42178e-14 Iterations, force evaluations = 2 4 -Pair time (%) = 0.0126531 (81.8311) +Pair time (%) = 0.0125178 (81.9227) Neigh time (%) = 0 (0) -Comm time (%) = 0.00235188 (15.2103) +Comm time (%) = 0.0022862 (14.9621) Outpt time (%) = 0 (0) -Other time (%) = 0.000457466 (2.95857) +Other time (%) = 0.000476003 (3.11521) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -190,13 +190,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 4 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 5 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738 -Loop time of 0.584488 on 4 procs for 1 steps with 864 atoms +Loop time of 0.576928 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00271827 (0.465068) +Pair time (%) = 0.00271755 (0.471039) Neigh time (%) = 0 (0) -Comm time (%) = 0.000644147 (0.110207) -Outpt time (%) = 0.0140409 (2.40226) -Other time (%) = 0.567085 (97.0225) +Comm time (%) = 0.000766218 (0.13281) +Outpt time (%) = 0.0155602 (2.69708) +Other time (%) = 0.557884 (96.6991) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -235,7 +235,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 5 2 -778.0092 -778.0092 -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13 0.010025 -1730.6001 6 2 -778.0092 -778.0092 -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 -Loop time of 0.00881428 on 4 procs for 1 steps with 864 atoms +Loop time of 0.0082739 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -246,11 +246,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.4759e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00673956 (76.4618) +Pair time (%) = 0.00652492 (78.8615) Neigh time (%) = 0 (0) -Comm time (%) = 0.00156629 (17.7699) +Comm time (%) = 0.00144571 (17.4731) Outpt time (%) = 0 (0) -Other time (%) = 0.000508428 (5.76823) +Other time (%) = 0.000303268 (3.66536) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -272,13 +272,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 6 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 7 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001 -Loop time of 0.608097 on 4 procs for 1 steps with 864 atoms +Loop time of 0.542856 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00230396 (0.37888) +Pair time (%) = 0.00224203 (0.413006) Neigh time (%) = 0 (0) -Comm time (%) = 0.000505984 (0.0832078) -Outpt time (%) = 0.0128615 (2.11504) -Other time (%) = 0.592426 (97.4229) +Comm time (%) = 0.000526428 (0.0969739) +Outpt time (%) = 0.0148385 (2.73342) +Other time (%) = 0.525249 (96.7566) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -317,7 +317,7 @@ Memory usage per processor = 23.7542 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 7 3 -1113.9681 -1113.9681 -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12 0.015075125 -1723.8495 8 3 -1113.9681 -1113.9681 -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12 0.015075125 -1723.8495 -Loop time of 0.00839263 on 4 procs for 1 steps with 864 atoms +Loop time of 0.00829887 on 4 procs for 1 steps with 864 atoms Minimization stats: Stopping criterion = energy tolerance @@ -328,11 +328,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.31482e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00648439 (77.2629) +Pair time (%) = 0.00640553 (77.1856) Neigh time (%) = 0 (0) -Comm time (%) = 0.00149041 (17.7586) +Comm time (%) = 0.00148505 (17.8946) Outpt time (%) = 0 (0) -Other time (%) = 0.000417829 (4.97852) +Other time (%) = 0.000408292 (4.91985) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -354,13 +354,13 @@ Memory usage per processor = 23.0675 Mbytes Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng 8 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 9 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495 -Loop time of 0.545379 on 4 procs for 1 steps with 864 atoms +Loop time of 0.504394 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.00224721 (0.412046) +Pair time (%) = 0.00218529 (0.43325) Neigh time (%) = 0 (0) -Comm time (%) = 0.000599265 (0.109881) -Outpt time (%) = 0.0199156 (3.6517) -Other time (%) = 0.522617 (95.8264) +Comm time (%) = 0.000523269 (0.103742) +Outpt time (%) = 0.013922 (2.76014) +Other time (%) = 0.487763 (96.7029) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/flying_cube.screen b/examples/USER/atc/cauchy_born/flying_cube.screen index e511ddb0c9..d8a39fa3ca 100644 --- a/examples/USER/atc/cauchy_born/flying_cube.screen +++ b/examples/USER/atc/cauchy_born/flying_cube.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) log log.flying_cube units real atom_style atomic @@ -106,7 +106,7 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz 480 0 -4.8910054e-07 -4.8910048e-07 -4.8910165e-07 -1743.9897 31.537365 31.537365 31.537365 490 0 -4.8910103e-07 -4.8910094e-07 -4.8910185e-07 -1743.9897 31.537365 31.537365 31.537365 500 0 -4.8910081e-07 -4.8910044e-07 -4.891017e-07 -1743.9897 31.537365 31.537365 31.537365 -Loop time of 2.69771 on 4 procs for 500 steps with 864 atoms +Loop time of 3.60006 on 4 procs for 500 steps with 864 atoms Minimization stats: Stopping criterion = max force evaluations @@ -117,11 +117,11 @@ Minimization stats: Final line search alpha, max atom move = 1 1.74791e-14 Iterations, force evaluations = 500 1000 -Pair time (%) = 2.22068 (82.3173) +Pair time (%) = 2.31732 (64.369) Neigh time (%) = 0 (0) -Comm time (%) = 0.424106 (15.7209) -Outpt time (%) = 0.00369722 (0.13705) -Other time (%) = 0.0492265 (1.82475) +Comm time (%) = 1.02401 (28.4441) +Outpt time (%) = 0.00411642 (0.114343) +Other time (%) = 0.254617 (7.07256) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -538,13 +538,13 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz 3480 160162.49 1803377.9 -4.8910193e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365 3490 160162.49 1803377.9 -4.8910055e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365 3500 160162.49 1803377.9 -4.8910204e-07 -4.8910346e-07 410741.67 31.537365 31.537365 31.537365 -Loop time of 91.2456 on 4 procs for 3500 steps with 864 atoms +Loop time of 88.8638 on 4 procs for 3500 steps with 864 atoms -Pair time (%) = 5.3465 (5.85946) -Neigh time (%) = 0.100766 (0.110434) -Comm time (%) = 1.96247 (2.15075) -Outpt time (%) = 1.30759 (1.43305) -Other time (%) = 82.5282 (90.4463) +Pair time (%) = 5.32526 (5.99261) +Neigh time (%) = 0.100294 (0.112863) +Comm time (%) = 3.46178 (3.8956) +Outpt time (%) = 1.13803 (1.28064) +Other time (%) = 78.8384 (88.7183) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/cauchy_born/ftcb_constV.screen b/examples/USER/atc/cauchy_born/ftcb_constV.screen index 491d6a23c5..74a8249451 100644 --- a/examples/USER/atc/cauchy_born/ftcb_constV.screen +++ b/examples/USER/atc/cauchy_born/ftcb_constV.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) log ftcb_constV.log units real atom_style atomic @@ -181,13 +181,13 @@ Step Temp Press TotEng Lx Ly Lz ATC: computing bond matrix ...........done ATC: computing bond matrix ...........done 10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365 -Loop time of 65.0533 on 4 procs for 10000 steps with 864 atoms +Loop time of 64.3348 on 4 procs for 10000 steps with 864 atoms -Pair time (%) = 14.401 (22.1372) -Neigh time (%) = 0.0566635 (0.0871031) -Comm time (%) = 6.05715 (9.31105) -Outpt time (%) = 0.00306785 (0.0047159) -Other time (%) = 44.5355 (68.46) +Pair time (%) = 14.2409 (22.1356) +Neigh time (%) = 0.0580876 (0.0902895) +Comm time (%) = 4.87182 (7.57261) +Outpt time (%) = 0.0800281 (0.124393) +Other time (%) = 45.084 (70.0771) Nlocal: 216 ave 223 max 212 min Histogram: 2 0 0 0 1 0 0 0 0 1 @@ -274,13 +274,13 @@ Step Temp Press TotEng Lx Ly Lz ATC: computing bond matrix ...........done ATC: computing bond matrix ...........done 20000 0.19726939 5.6206257 -1743.0501 31.537365 31.537365 31.537365 -Loop time of 62.9814 on 4 procs for 10000 steps with 864 atoms +Loop time of 66.0806 on 4 procs for 10000 steps with 864 atoms -Pair time (%) = 14.1598 (22.4825) -Neigh time (%) = 0.0564907 (0.0896943) -Comm time (%) = 5.43685 (8.63246) -Outpt time (%) = 0.00284231 (0.00451293) -Other time (%) = 43.3254 (68.7908) +Pair time (%) = 14.5608 (22.035) +Neigh time (%) = 0.0682575 (0.103294) +Comm time (%) = 7.13521 (10.7977) +Outpt time (%) = 0.0594501 (0.0899661) +Other time (%) = 44.2569 (66.974) Nlocal: 216 ave 231 max 208 min Histogram: 1 1 1 0 0 0 0 0 0 1 diff --git a/examples/USER/atc/cauchy_born/read_xref.screen b/examples/USER/atc/cauchy_born/read_xref.screen index 1507184e5f..f6e7c0e417 100644 --- a/examples/USER/atc/cauchy_born/read_xref.screen +++ b/examples/USER/atc/cauchy_born/read_xref.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic variable lattice_constant equal 5.256227487 @@ -61,13 +61,13 @@ Memory usage per processor = 16.0674 Mbytes Step Volume TotEng 0 12370.307 -416.09102 1 12370.307 -416.09102 -Loop time of 0.00239301 on 4 procs for 1 steps with 256 atoms +Loop time of 0.0022338 on 4 procs for 1 steps with 256 atoms -Pair time (%) = 0.000487268 (20.3622) +Pair time (%) = 0.000480235 (21.4985) Neigh time (%) = 0 (0) -Comm time (%) = 0.000294685 (12.3144) -Outpt time (%) = 0.00147468 (61.6245) -Other time (%) = 0.000136375 (5.69891) +Comm time (%) = 0.00028491 (12.7545) +Outpt time (%) = 0.00137806 (61.6912) +Other time (%) = 9.05991e-05 (4.05582) Nlocal: 64 ave 64 max 64 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/convective_pulse.screen b/examples/USER/atc/drift_diffusion/convective_pulse.screen index d665e623cf..33b3385f21 100644 --- a/examples/USER/atc/drift_diffusion/convective_pulse.screen +++ b/examples/USER/atc/drift_diffusion/convective_pulse.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable V equal 5000.0 @@ -113,23 +113,23 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 0 0 0.65909742 300 0.0054411845 300 10.091586 - 10 4.2 0.65909742 300 0.0054411845 300 10.091586 - 20 7.3 0.65909742 300 0.0054411845 300 10.091586 - 30 10 0.65909742 300 0.0054411845 300 10.091586 - 40 13 0.65909742 300 0.0054411845 300 10.091586 - 50 16 0.65909742 300 0.0054411845 300 10.091586 - 60 20 0.65909742 300 0.0054411845 300 10.091586 - 70 24 0.65909742 300 0.0054411845 300 10.091586 - 80 27 0.65909742 300 0.0054411845 300 10.091586 - 90 30 0.65909742 300 0.0054411845 300 10.091586 - 100 33 0.65909742 300 0.0054411845 300 10.091586 -Loop time of 33.0967 on 4 procs for 100 steps with 0 atoms + 10 3.8 0.65909742 300 0.0054411845 300 10.091586 + 20 7.2 0.65909742 300 0.0054411845 300 10.091586 + 30 11 0.65909742 300 0.0054411845 300 10.091586 + 40 15 0.65909742 300 0.0054411845 300 10.091586 + 50 18 0.65909742 300 0.0054411845 300 10.091586 + 60 22 0.65909742 300 0.0054411845 300 10.091586 + 70 25 0.65909742 300 0.0054411845 300 10.091586 + 80 28 0.65909742 300 0.0054411845 300 10.091586 + 90 32 0.65909742 300 0.0054411845 300 10.091586 + 100 35 0.65909742 300 0.0054411845 300 10.091586 +Loop time of 35.4638 on 4 procs for 100 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000218093 (0.000658959) -Outpt time (%) = 0.13113 (0.396202) -Other time (%) = 32.9653 (99.6031) +Comm time (%) = 0.000321746 (0.000907251) +Outpt time (%) = 0.125478 (0.353818) +Other time (%) = 35.338 (99.6453) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen b/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen index bd4a94a71a..e02415e7d0 100644 --- a/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen +++ b/examples/USER/atc/drift_diffusion/ddm_schrodinger.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable dt equal 0.0000001 diff --git a/examples/USER/atc/drift_diffusion/finite_well.screen b/examples/USER/atc/drift_diffusion/finite_well.screen index d8a6812a99..56e917cf3c 100644 --- a/examples/USER/atc/drift_diffusion/finite_well.screen +++ b/examples/USER/atc/drift_diffusion/finite_well.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable E equal 0.1 diff --git a/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen b/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen index 829d019e6c..5d8b0c7ff5 100644 --- a/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen +++ b/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable E equal 10.0 @@ -78,17 +78,17 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 0 0 0.38734836 300 1.0987928e-07 300 0.011872454 - 10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454 - 20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453 - 30 3.5 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354 - 40 4.8 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 -Loop time of 4.76394 on 4 procs for 40 steps with 0 atoms + 10 1.7 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454 + 20 3.1 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453 + 30 4.7 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354 + 40 6.4 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 +Loop time of 6.38948 on 4 procs for 40 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 5.8949e-05 (0.0012374) -Outpt time (%) = 0.0348505 (0.731547) -Other time (%) = 4.72903 (99.2672) +Comm time (%) = 0.000100195 (0.00156813) +Outpt time (%) = 0.0434058 (0.679332) +Other time (%) = 6.34598 (99.3191) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -117,17 +117,17 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5] 40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471 - 50 6 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369 - 60 14 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417 - 70 20 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759 - 80 26 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742 -Loop time of 25.9575 on 4 procs for 40 steps with 0 atoms + 50 7.9 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369 + 60 15 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417 + 70 21 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759 + 80 27 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742 +Loop time of 27.0141 on 4 procs for 40 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 9.72152e-05 (0.000374517) -Outpt time (%) = 0.0571182 (0.220045) -Other time (%) = 25.9003 (99.7796) +Comm time (%) = 0.000104845 (0.000388111) +Outpt time (%) = 0.0349509 (0.12938) +Other time (%) = 26.979 (99.8702) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/null_material_ddm.screen b/examples/USER/atc/drift_diffusion/null_material_ddm.screen index 24c776f930..bab9025b32 100644 --- a/examples/USER/atc/drift_diffusion/null_material_ddm.screen +++ b/examples/USER/atc/drift_diffusion/null_material_ddm.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable s equal 100 @@ -126,23 +126,23 @@ Setting up run ... Memory usage per processor = 0.432121 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 0 0 94.264519 12 94.264519 20 - 100 1.081003 94.267978 12.000392 94.299245 20.003477 - 200 2.097888 94.276498 12.001352 94.329947 20.006513 - 300 3.1146338 94.289291 12.002784 94.363814 20.009841 - 400 4.785805 94.306379 12.004683 94.403041 20.013675 - 500 6.0687158 94.328129 12.007084 94.449527 20.018196 - 600 7.0753219 94.355216 12.010055 94.505534 20.023614 - 700 8.7087669 94.388659 12.0137 94.573962 20.030199 - 800 9.7218289 94.429901 12.01817 94.65867 20.03831 - 900 10.742246 94.480951 12.023673 94.764998 20.048448 - 1000 11.837452 94.544631 12.030506 94.900724 20.061365 -Loop time of 11.8385 on 4 procs for 1000 steps with 0 atoms + 100 1.0476799 94.267978 12.000392 94.299245 20.003477 + 200 2.0742629 94.276498 12.001352 94.329947 20.006513 + 300 3.0899909 94.289291 12.002784 94.363814 20.009841 + 400 4.114481 94.306379 12.004683 94.403041 20.013675 + 500 5.1216528 94.328129 12.007084 94.449527 20.018196 + 600 6.141402 94.355216 12.010055 94.505534 20.023614 + 700 7.1524339 94.388659 12.0137 94.573962 20.030199 + 800 8.1739099 94.429901 12.01817 94.65867 20.03831 + 900 9.1882098 94.480951 12.023673 94.764998 20.048448 + 1000 10.19322 94.544631 12.030506 94.900724 20.061365 +Loop time of 10.1943 on 4 procs for 1000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000854254 (0.00721588) -Outpt time (%) = 0.0268286 (0.226621) -Other time (%) = 11.8108 (99.7662) +Comm time (%) = 0.000998199 (0.00979178) +Outpt time (%) = 0.026822 (0.263109) +Other time (%) = 10.1664 (99.7271) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen b/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen index e0cd87a1db..5e6af059ff 100644 --- a/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 1 1 1 Created orthogonal box = (0 0 0) to (10 1 1) 4 by 1 by 1 MPI processor grid @@ -19,14 +19,14 @@ Setting up run ... Memory usage per processor = 0.416939 Mbytes Step CPU 0 0 - 1 0.14627099 -Loop time of 0.141169 on 4 procs for 1 steps with 0 atoms + 1 0.019987106 +Loop time of 0.020033 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 1.49012e-06 (0.00105555) -Outpt time (%) = 0.00115424 (0.81763) -Other time (%) = 0.140014 (99.1813) +Comm time (%) = 2.5034e-06 (0.0124964) +Outpt time (%) = 0.0085007 (42.4335) +Other time (%) = 0.0115298 (57.554) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen b/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen index 5d0ecf4830..a770016ddc 100644 --- a/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) variable nx equal 80 # 80 # 40 variable ny equal ${nx} variable ny equal 80 diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen index 7af1722be3..6a0f1aa31c 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) log schrodinger-poisson2d_Jconstraint.log #variable iter equal 2 # need two for potential to affect density variable iter1 equal 4 # NOTE <<<< diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen index a82790ad55..6fc2cc712a 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) #variable iter equal 2 # need two for potential to affect density variable iter1 equal 4 # NOTE <<<< variable iter2 equal 25 # NOTE <<<< diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen index 00b2834f1b..052ee5a1db 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) #variable iter equal 2 # need two for potential to affect density variable iter equal 1 # NOTE <<<< variable r equal 1 diff --git a/examples/USER/atc/elastic/bar1d.screen b/examples/USER/atc/elastic/bar1d.screen index 2644927a8b..975682666d 100644 --- a/examples/USER/atc/elastic/bar1d.screen +++ b/examples/USER/atc/elastic/bar1d.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press 800 9.9628095e-09 -4406.6663 0 -4406.6663 -1155.1871 900 1.1034555e-08 -4406.6659 0 -4406.6659 -1155.189 1000 1.2796459e-08 -4406.6655 0 -4406.6655 -1155.191 -Loop time of 20.1714 on 4 procs for 1000 steps with 2304 atoms +Loop time of 22.1659 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.04514 (29.9688) -Neigh time (%) = 2.61402 (12.959) -Comm time (%) = 6.37882 (31.6231) -Outpt time (%) = 0.0081374 (0.0403413) -Other time (%) = 5.12529 (25.4087) +Pair time (%) = 6.05674 (27.3246) +Neigh time (%) = 2.59036 (11.6863) +Comm time (%) = 7.33593 (33.0956) +Outpt time (%) = 0.0012911 (0.0058247) +Other time (%) = 6.18156 (27.8877) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -247,13 +247,13 @@ Step Temp E_pair E_mol TotEng Press 10800 2.0914266e-09 -4406.6645 0 -4406.6645 -1155.1951 10900 5.1353017e-10 -4406.6645 0 -4406.6645 -1155.1951 11000 5.470711e-10 -4406.6645 0 -4406.6645 -1155.195 -Loop time of 193.269 on 4 procs for 10000 steps with 2304 atoms +Loop time of 195.03 on 4 procs for 10000 steps with 2304 atoms -Pair time (%) = 58.9819 (30.518) -Neigh time (%) = 25.144 (13.0099) -Comm time (%) = 60.6274 (31.3695) -Outpt time (%) = 0.0190189 (0.00984067) -Other time (%) = 48.4965 (25.0928) +Pair time (%) = 58.6331 (30.0636) +Neigh time (%) = 25.2178 (12.9302) +Comm time (%) = 61.6272 (31.5988) +Outpt time (%) = 0.0203855 (0.0104525) +Other time (%) = 49.5314 (25.3968) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_damped.screen b/examples/USER/atc/elastic/bar1d_damped.screen index 6561a4d51e..a8ecab4932 100644 --- a/examples/USER/atc/elastic/bar1d_damped.screen +++ b/examples/USER/atc/elastic/bar1d_damped.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic @@ -103,13 +103,13 @@ Setting up run ... Memory usage per processor = 65.7794 Mbytes Step CPU KinEng PotEng 0 0 0 -191.1377 -Loop time of 7.80821e-06 on 4 procs for 0 steps with 2304 atoms +Loop time of 7.45058e-06 on 4 procs for 0 steps with 2304 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) -Other time (%) = 7.80821e-06 (100) +Other time (%) = 7.45058e-06 (100) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -135,23 +135,23 @@ Setting up run ... Memory usage per processor = 65.7794 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 0 0 0 -191.1377 0 0 0 0 0 - 100 1.8360701 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 - 200 4.6112301 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 - 300 6.459512 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 - 400 8.65891 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 - 500 10.469293 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09 - 600 12.280478 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 - 700 14.363304 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 - 800 16.639037 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 - 900 19.005994 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 - 1000 21.589374 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 -Loop time of 21.5906 on 4 procs for 1000 steps with 2304 atoms + 100 1.8364711 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10 + 200 3.6582971 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09 + 300 5.4821081 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09 + 400 7.3046072 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09 + 500 9.1275091 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09 + 600 10.944485 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09 + 700 12.760406 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09 + 800 14.582475 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09 + 900 16.412938 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09 + 1000 19.471663 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09 +Loop time of 19.4729 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.17962 (28.6217) -Neigh time (%) = 2.69261 (12.4712) -Comm time (%) = 6.96603 (32.2641) -Outpt time (%) = 0.0131247 (0.0607888) -Other time (%) = 5.73927 (26.5822) +Pair time (%) = 5.8199 (29.8872) +Neigh time (%) = 2.52555 (12.9696) +Comm time (%) = 5.88145 (30.2032) +Outpt time (%) = 0.0134121 (0.0688754) +Other time (%) = 5.23261 (26.8712) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -186,33 +186,33 @@ Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 1000 0 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 0 4.111432e-09 -8.9954275e-09 - 1100 3.3106701 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 - 1200 5.7343361 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 - 1300 7.551126 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 - 1400 9.3674331 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 - 1500 11.387075 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 - 1600 13.208371 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 - 1700 15.025317 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 - 1800 16.886122 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 - 1900 18.710954 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 - 2000 21.752037 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 - 2100 24.079189 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 - 2200 25.903243 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 - 2300 27.727411 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 - 2400 29.550691 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 - 2500 31.384355 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 - 2600 33.205953 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 - 2700 35.027956 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 - 2800 36.84787 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 - 2900 38.667514 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 - 3000 41.922461 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 -Loop time of 41.9237 on 4 procs for 2000 steps with 2304 atoms + 1100 2.3033042 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09 + 1200 4.1236482 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09 + 1300 5.9455421 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09 + 1400 7.7770512 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09 + 1500 9.612009 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09 + 1600 11.435084 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09 + 1700 13.268654 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09 + 1800 15.098996 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09 + 1900 17.792713 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09 + 2000 19.664355 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09 + 2100 21.787763 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09 + 2200 23.684951 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10 + 2300 25.627086 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09 + 2400 27.54987 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09 + 2500 29.477552 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09 + 2600 31.387885 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09 + 2700 33.299617 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09 + 2800 35.209969 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09 + 2900 37.888969 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09 + 3000 40.259367 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09 +Loop time of 40.2607 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.8279 (28.2129) -Neigh time (%) = 5.01252 (11.9563) -Comm time (%) = 12.6142 (30.0885) -Outpt time (%) = 0.0708218 (0.16893) -Other time (%) = 12.3983 (29.5734) +Pair time (%) = 12.0909 (30.0316) +Neigh time (%) = 5.17911 (12.8639) +Comm time (%) = 12.4126 (30.8305) +Outpt time (%) = 0.111265 (0.276362) +Other time (%) = 10.4668 (25.9977) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -233,33 +233,33 @@ Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 3000 0 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 0 6.6351749e-10 -1.3612414e-08 - 3100 2.236522 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 - 3200 4.0611019 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 - 3300 5.885885 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 - 3400 7.7132139 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 - 3500 9.5495498 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 - 3600 11.380264 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 - 3700 13.203408 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 - 3800 15.023087 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 - 3900 17.723027 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 - 4000 19.785046 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 - 4100 21.601345 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 - 4200 23.41818 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 - 4300 25.233539 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 - 4400 27.047827 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 - 4500 28.875194 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 - 4600 30.688642 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 - 4700 32.50027 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 - 4800 34.313051 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 - 4900 36.764178 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 - 5000 38.84492 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 -Loop time of 38.8462 on 4 procs for 2000 steps with 2304 atoms + 3100 2.0174379 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08 + 3200 3.925581 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08 + 3300 5.8481619 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08 + 3400 7.765497 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08 + 3500 9.6842849 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08 + 3600 11.606436 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08 + 3700 13.923614 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08 + 3800 17.309482 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08 + 3900 19.527641 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08 + 4000 21.397863 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08 + 4100 23.249865 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08 + 4200 25.097637 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08 + 4300 26.944516 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08 + 4400 28.79252 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08 + 4500 30.650927 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08 + 4600 32.498907 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08 + 4700 34.346908 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08 + 4800 36.194553 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08 + 4900 38.040903 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08 + 5000 40.242235 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08 +Loop time of 40.2715 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.7271 (30.1886) -Neigh time (%) = 5.02586 (12.9378) -Comm time (%) = 11.5465 (29.7236) -Outpt time (%) = 0.0704888 (0.181456) -Other time (%) = 10.4762 (26.9685) +Pair time (%) = 11.8702 (29.4754) +Neigh time (%) = 5.1908 (12.8895) +Comm time (%) = 12.4555 (30.9289) +Outpt time (%) = 0.116843 (0.290139) +Other time (%) = 10.6381 (26.416) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -280,33 +280,33 @@ Setting up run ... Memory usage per processor = 65.9847 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 5000 0 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 0 3.2542828e-11 -6.0535591e-09 - 5100 1.8375499 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 - 5200 3.654752 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 - 5300 5.470907 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 - 5400 7.2883179 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 - 5500 9.1154659 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 - 5600 10.931273 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 - 5700 12.749017 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 - 5800 15.258543 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 - 5900 17.11096 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 - 6000 19.068818 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 - 6100 20.923879 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 - 6200 22.777446 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 - 6300 24.633561 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 - 6400 26.487083 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 - 6500 28.350853 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 - 6600 30.207014 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 - 6700 32.060084 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 - 6800 34.26982 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 - 6900 36.171543 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 - 7000 38.002015 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 -Loop time of 38.0033 on 4 procs for 2000 steps with 2304 atoms + 5100 1.928442 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09 + 5200 3.9329 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09 + 5300 5.757246 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09 + 5400 7.5816481 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09 + 5500 9.4143679 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09 + 5600 11.238655 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09 + 5700 13.061493 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09 + 5800 14.88419 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09 + 5900 16.706646 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09 + 6000 19.195439 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09 + 6100 21.12983 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09 + 6200 22.954349 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09 + 6300 24.779205 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09 + 6400 26.603863 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09 + 6500 28.438807 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09 + 6600 30.261593 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09 + 6700 32.081924 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09 + 6800 33.897886 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09 + 6900 35.712753 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09 + 7000 38.1045 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09 +Loop time of 38.1058 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.6607 (30.6834) -Neigh time (%) = 4.99769 (13.1507) -Comm time (%) = 11.5582 (30.4137) -Outpt time (%) = 0.0705648 (0.185681) -Other time (%) = 9.71613 (25.5666) +Pair time (%) = 11.6751 (30.6386) +Neigh time (%) = 5.04 (13.2263) +Comm time (%) = 11.6076 (30.4614) +Outpt time (%) = 0.0704468 (0.184872) +Other time (%) = 9.7127 (25.4888) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -342,33 +342,33 @@ Setting up run ... Memory usage per processor = 67.816 Mbytes Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5] 7000 0 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 0 2.6084212e-10 -5.1277305e-09 - 7100 1.8319881 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 - 7200 3.6480131 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 - 7300 5.4641151 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 - 7400 7.277452 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 - 7500 9.104589 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 - 7600 10.923162 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 - 7700 12.793229 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 - 7800 14.768897 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 - 7900 16.669871 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 - 8000 18.50095 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 - 8100 20.319436 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 - 8200 22.138957 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 - 8300 23.956876 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 - 8400 25.773506 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 - 8500 27.601236 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 - 8600 29.418378 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 - 8700 31.346179 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 - 8800 33.527303 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 - 8900 35.484253 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 - 9000 37.339297 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 -Loop time of 37.3406 on 4 procs for 2000 steps with 2304 atoms + 7100 1.967001 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09 + 7200 3.8594291 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09 + 7300 5.7462461 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09 + 7400 7.6313682 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09 + 7500 9.5302551 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09 + 7600 11.418292 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09 + 7700 13.311642 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09 + 7800 15.206704 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09 + 7900 17.12826 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09 + 8000 19.39729 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09 + 8100 21.332135 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09 + 8200 23.161564 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09 + 8300 24.995088 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09 + 8400 26.81967 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09 + 8500 28.65691 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09 + 8600 30.481611 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09 + 8700 32.30742 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09 + 8800 34.142776 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09 + 8900 36.26129 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09 + 9000 38.193763 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09 +Loop time of 38.195 on 4 procs for 2000 steps with 2304 atoms -Pair time (%) = 11.6834 (31.2889) -Neigh time (%) = 4.99298 (13.3715) -Comm time (%) = 11.1702 (29.9144) -Outpt time (%) = 0.0727749 (0.194895) -Other time (%) = 9.42117 (25.2304) +Pair time (%) = 11.6518 (30.5061) +Neigh time (%) = 5.02745 (13.1626) +Comm time (%) = 11.6812 (30.583) +Outpt time (%) = 0.0730298 (0.191202) +Other time (%) = 9.76157 (25.5572) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_flux.screen b/examples/USER/atc/elastic/bar1d_flux.screen index 9f3485c1c4..d37fa92121 100644 --- a/examples/USER/atc/elastic/bar1d_flux.screen +++ b/examples/USER/atc/elastic/bar1d_flux.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -119,13 +119,13 @@ Step myTemp myPres PotEng 800 1.3218953e-08 -0.02139071 -4509.8852 900 1.6753544e-08 -0.026203391 -4509.8852 1000 2.0559423e-08 -0.031228823 -4509.8852 -Loop time of 21.9868 on 4 procs for 1000 steps with 2304 atoms +Loop time of 23.6867 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.02817 (27.4173) -Neigh time (%) = 2.55065 (11.6008) -Comm time (%) = 6.10891 (27.7845) -Outpt time (%) = 0.011534 (0.0524588) -Other time (%) = 7.28749 (33.1449) +Pair time (%) = 6.38692 (26.9642) +Neigh time (%) = 2.66811 (11.2642) +Comm time (%) = 7.46991 (31.5363) +Outpt time (%) = 0.0152652 (0.0644462) +Other time (%) = 7.14649 (30.1709) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -258,19 +258,19 @@ Step myTemp myPres PotEng 10800 1.684499e-08 -0.040493081 -4509.8852 10900 1.2305474e-08 -0.041691151 -4509.8851 11000 1.1330272e-08 -0.040137729 -4509.8851 -Loop time of 210.662 on 4 procs for 10000 steps with 2304 atoms +Loop time of 219.284 on 4 procs for 10000 steps with 2304 atoms -Pair time (%) = 59.9967 (28.4801) -Neigh time (%) = 25.1338 (11.9309) -Comm time (%) = 58.7547 (27.8906) -Outpt time (%) = 0.171174 (0.0812552) -Other time (%) = 66.6052 (31.6172) +Pair time (%) = 60.8328 (27.7416) +Neigh time (%) = 25.4257 (11.5949) +Comm time (%) = 66.0034 (30.0996) +Outpt time (%) = 0.228812 (0.104345) +Other time (%) = 66.7928 (30.4595) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 287569 max 69518 min +Neighs: 178632 ave 288705 max 68731 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_frac_step.screen b/examples/USER/atc/elastic/bar1d_frac_step.screen index 7459ca9e81..63f5c7f3bd 100644 --- a/examples/USER/atc/elastic/bar1d_frac_step.screen +++ b/examples/USER/atc/elastic/bar1d_frac_step.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -63,6 +63,8 @@ fix_modify AtC initial velocity x all 0.0 fix_modify AtC initial velocity y all 0.0 fix_modify AtC initial velocity z all 0.0 fix_modify AtC time_integration fractional_step +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve # set node sets and bcs # ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax @@ -107,13 +109,13 @@ Step Temp E_pair E_mol TotEng Press 800 9.5474556e-09 -4509.8852 0 -4509.8852 26.923147 900 1.2412323e-08 -4509.8852 0 -4509.8852 26.917542 1000 1.5423223e-08 -4509.8852 0 -4509.8852 26.911973 -Loop time of 21.0169 on 4 procs for 1000 steps with 2304 atoms +Loop time of 20.835 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.07239 (28.8928) -Neigh time (%) = 2.57211 (12.2383) -Comm time (%) = 6.10444 (29.0453) -Outpt time (%) = 0.0483207 (0.229913) -Other time (%) = 6.21968 (29.5936) +Pair time (%) = 5.85529 (28.1032) +Neigh time (%) = 2.53527 (12.1683) +Comm time (%) = 6.03739 (28.9772) +Outpt time (%) = 0.0180721 (0.0867391) +Other time (%) = 6.38895 (30.6645) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -203,19 +205,19 @@ Step Temp E_pair E_mol TotEng Press 4800 1.8690218e-08 -4509.8853 0 -4509.8853 26.908349 4900 1.9317873e-08 -4509.8852 0 -4509.8852 26.905059 5000 1.8273072e-08 -4509.8851 0 -4509.8851 26.904542 -Loop time of 105.697 on 4 procs for 5000 steps with 2304 atoms +Loop time of 108.649 on 4 procs for 5000 steps with 2304 atoms -Pair time (%) = 30.0683 (28.4476) -Neigh time (%) = 12.7786 (12.0898) -Comm time (%) = 30.3178 (28.6836) -Outpt time (%) = 0.00932336 (0.00882081) -Other time (%) = 32.5233 (30.7702) +Pair time (%) = 30.1538 (27.7533) +Neigh time (%) = 13.1196 (12.0752) +Comm time (%) = 33.7221 (31.0376) +Outpt time (%) = 0.00899172 (0.00827591) +Other time (%) = 31.6449 (29.1257) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 5170 ave 6910 max 3430 min Histogram: 2 0 0 0 0 0 0 0 0 2 -Neighs: 178632 ave 288545 max 68120 min +Neighs: 178632 ave 288957 max 67836 min Histogram: 2 0 0 0 0 0 0 0 0 2 FullNghs: 357264 ave 577008 max 137520 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_ghost_flux.screen b/examples/USER/atc/elastic/bar1d_ghost_flux.screen index 67388076ff..99d129c16e 100644 --- a/examples/USER/atc/elastic/bar1d_ghost_flux.screen +++ b/examples/USER/atc/elastic/bar1d_ghost_flux.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -57,6 +57,8 @@ fix_modify AtC mesh create 12 1 1 simRegion f p p fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward ATC: created faceset obndy with 2 faces fix_modify AtC internal_quadrature off +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve # initial conditions fix_modify AtC initial displacement x all 0.0 @@ -120,13 +122,13 @@ Step myTemp myPres PotEng 800 1.3809125e-08 -0.021486202 -4509.8852 900 1.6783957e-08 -0.026147268 -4509.8852 1000 1.9615527e-08 -0.030744945 -4509.8852 -Loop time of 19.809 on 4 procs for 1000 steps with 2304 atoms +Loop time of 19.1331 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 5.952 (30.0469) -Neigh time (%) = 2.52128 (12.728) -Comm time (%) = 6.54116 (33.0211) -Outpt time (%) = 0.00889587 (0.0449082) -Other time (%) = 4.78566 (24.159) +Pair time (%) = 5.92606 (30.9728) +Neigh time (%) = 2.6207 (13.6972) +Comm time (%) = 6.28234 (32.8349) +Outpt time (%) = 0.00953484 (0.0498342) +Other time (%) = 4.29449 (22.4453) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -186,13 +188,13 @@ Step myTemp myPres PotEng 3800 9.0938842e-09 0.0087100206 -4509.885 3900 7.7454581e-09 0.016669158 -4509.885 4000 9.3314606e-09 0.023405906 -4509.885 -Loop time of 61.5356 on 4 procs for 3000 steps with 2304 atoms +Loop time of 60.6473 on 4 procs for 3000 steps with 2304 atoms -Pair time (%) = 18.1179 (29.4429) -Neigh time (%) = 7.71046 (12.5301) -Comm time (%) = 20.2516 (32.9104) -Outpt time (%) = 0.0316036 (0.0513583) -Other time (%) = 15.4241 (25.0653) +Pair time (%) = 17.8815 (29.4844) +Neigh time (%) = 7.99824 (13.1881) +Comm time (%) = 20.0906 (33.1269) +Outpt time (%) = 0.030941 (0.0510179) +Other time (%) = 14.6461 (24.1496) Nlocal: 576 ave 864 max 288 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/bar1d_thermo_elastic.screen b/examples/USER/atc/elastic/bar1d_thermo_elastic.screen index d7b4e76065..f16b8e93bc 100644 --- a/examples/USER/atc/elastic/bar1d_thermo_elastic.screen +++ b/examples/USER/atc/elastic/bar1d_thermo_elastic.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -78,13 +78,13 @@ Memory usage per processor = 56.6533 Mbytes Step Temp E_pair E_mol TotEng Press 0 29.995658 -4509.8851 0 -4303.9707 135.84496 1 29.920966 -4509.8851 0 -4304.4835 135.59617 -Loop time of 0.0231043 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0319905 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.0061323 (26.5419) +Pair time (%) = 0.00614798 (19.2181) Neigh time (%) = 0 (0) -Comm time (%) = 0.00196761 (8.51622) -Outpt time (%) = 0.00011003 (0.476233) -Other time (%) = 0.0148943 (64.4657) +Comm time (%) = 0.00152296 (4.76065) +Outpt time (%) = 8.75592e-05 (0.273704) +Other time (%) = 0.024232 (75.7475) Nlocal: 576 ave 648 max 504 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -109,6 +109,5 @@ ATC: constructing thermo-mechanical coupling with parameter file Ar_thermo_elast ATC: peratom PE compute created with ID: 3 ATC: computed mass density : 1.09915 ATC: 1 materials defined from Ar_thermo_elastic.mat - ATC: peratom PE compute created with ID: 3 fix_modify AtC boundary ghosts ERROR: Illegal fix_modify command (../fix.cpp:104) diff --git a/examples/USER/atc/elastic/cnt_electrostatic.screen b/examples/USER/atc/elastic/cnt_electrostatic.screen index c9357f3925..5c25e853b7 100644 --- a/examples/USER/atc/elastic/cnt_electrostatic.screen +++ b/examples/USER/atc/elastic/cnt_electrostatic.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic @@ -190,1013 +190,1013 @@ Setting up run ... Memory usage per processor = 53.947 Mbytes Step CPU TotEng KinEng 0 0 -7315.3918 4.2386027e-06 - 1 0.025875092 -7315.3918 8.3975109e-06 - 2 0.045301914 -7315.3918 1.4120368e-05 - 3 0.064685106 -7315.3918 2.1378868e-05 - 4 0.083956003 -7315.3918 3.0172501e-05 - 5 0.10319209 -7315.3918 4.0500585e-05 - 6 0.12248397 -7315.3918 5.2362272e-05 - 7 0.14166808 -7315.3918 6.5756548e-05 - 8 0.16129589 -7315.3918 8.0682245e-05 - 9 0.18049788 -7315.3918 9.713804e-05 - 10 0.20785689 -7315.3918 0.00011512246 - 11 0.22698593 -7315.3918 0.00013463391 - 12 0.24624395 -7315.3918 0.00015567063 - 13 0.26540208 -7315.3918 0.00017823074 - 14 0.28473401 -7315.3918 0.00020231225 - 15 0.3038919 -7315.3918 0.00022791303 - 16 0.32308006 -7315.3918 0.00025503085 - 17 0.34224606 -7315.3918 0.00028366338 - 18 0.36137199 -7315.3918 0.00031380817 - 19 0.38074899 -7315.3918 0.0003454627 - 20 0.40802693 -7315.3918 0.00037862437 - 21 0.42707491 -7315.3918 0.0004132905 - 22 0.44646907 -7315.3918 0.00044945835 - 23 0.4658711 -7315.3918 0.00048712513 - 24 0.48541188 -7315.3918 0.00052628798 - 25 0.50457501 -7315.3918 0.00056694404 - 26 0.52369404 -7315.3918 0.00060909036 - 27 0.54288006 -7315.3918 0.00065272401 - 28 0.561903 -7315.3918 0.00069784199 - 29 0.58110809 -7315.3917 0.00074444131 - 30 0.60830498 -7315.3917 0.00079251893 - 31 0.62760901 -7315.3917 0.00084207182 - 32 0.64698291 -7315.3917 0.00089309691 - 33 0.66603303 -7315.3917 0.00094559113 - 34 0.68511009 -7315.3917 0.00099955142 - 35 0.70434999 -7315.3917 0.0010549747 - 36 0.72346497 -7315.3917 0.0011118579 - 37 0.7428019 -7315.3917 0.0011701978 - 38 0.77158999 -7315.3917 0.0012299916 - 39 0.8052671 -7315.3917 0.001291236 - 40 0.862082 -7315.3917 0.001353928 - 41 0.91378403 -7315.3917 0.0014180645 - 42 0.9332931 -7315.3917 0.0014836425 - 43 0.95271397 -7315.3917 0.0015506588 - 44 0.97191405 -7315.3917 0.0016191104 - 45 0.99124789 -7315.3917 0.0016889941 - 46 1.0105989 -7315.3917 0.0017603069 - 47 1.0299561 -7315.3917 0.0018330457 - 48 1.049159 -7315.3917 0.0019072073 - 49 1.0683911 -7315.3916 0.0019827887 - 50 1.113493 -7315.3916 0.0020597866 - 51 1.1326849 -7315.3916 0.002138198 - 52 1.151983 -7315.3916 0.0022180196 - 53 1.1710961 -7315.3916 0.0022992484 - 54 1.1904321 -7315.3916 0.0023818813 - 55 1.209749 -7315.3916 0.0024659149 - 56 1.229104 -7315.3916 0.0025513463 - 57 1.2484779 -7315.3916 0.0026381721 - 58 1.2675929 -7315.3916 0.0027263893 - 59 1.2869201 -7315.3916 0.0028159946 - 60 1.3142309 -7315.3916 0.0029069848 - 61 1.333354 -7315.3916 0.0029993569 - 62 1.3524561 -7315.3916 0.0030931075 - 63 1.371593 -7315.3915 0.0031882335 - 64 1.390677 -7315.3915 0.0032847318 - 65 1.4097979 -7315.3915 0.0033825991 - 66 1.428925 -7315.3915 0.0034818323 - 67 1.448029 -7315.3915 0.0035824284 - 68 1.4671109 -7315.3915 0.0036843841 - 69 1.4864471 -7315.3915 0.0037876964 - 70 1.5136731 -7315.3915 0.0038923623 - 71 1.532871 -7315.3915 0.0039983787 - 72 1.551851 -7315.3915 0.0041057427 - 73 1.570914 -7315.3915 0.0042144511 - 74 1.5901229 -7315.3915 0.0043245012 - 75 1.6094091 -7315.3915 0.0044358899 - 76 1.6286719 -7315.3914 0.0045486143 - 77 1.6478851 -7315.3914 0.0046626717 - 78 1.6670699 -7315.3914 0.0047780591 - 79 1.6863949 -7315.3914 0.0048947738 - 80 1.7136631 -7315.3914 0.0050128131 - 81 1.732837 -7315.3914 0.005132174 - 82 1.7520981 -7315.3914 0.0052528541 - 83 1.771261 -7315.3914 0.0053748505 - 84 1.7903349 -7315.3914 0.0054981606 - 85 1.809546 -7315.3914 0.0056227818 - 86 1.828737 -7315.3913 0.0057487114 - 87 1.84797 -7315.3913 0.0058759467 - 88 1.867177 -7315.3913 0.0060044851 - 89 1.886137 -7315.3913 0.006134324 - 90 1.9133451 -7315.3913 0.0062654606 - 91 1.9328151 -7315.3913 0.0063978923 - 92 1.9521151 -7315.3913 0.0065316164 - 93 1.971194 -7315.3913 0.0066666301 - 94 1.9902289 -7315.3913 0.0068029305 - 95 2.0092449 -7315.3913 0.006940515 - 96 2.028266 -7315.3912 0.0070793805 - 97 2.0472829 -7315.3912 0.0072195241 - 98 2.0666311 -7315.3912 0.0073609428 - 99 2.0860569 -7315.3912 0.0075036336 - 100 2.131038 -7315.3912 0.0076475932 - 101 2.170507 -7315.3912 0.0077928183 - 102 2.209919 -7315.3912 0.0079393056 - 103 2.2493899 -7315.3912 0.0080870517 - 104 2.2686689 -7315.3912 0.0082360529 - 105 2.287905 -7315.3911 0.0083863055 - 106 2.307122 -7315.3911 0.0085378058 - 107 2.326169 -7315.3911 0.0086905498 - 108 2.345423 -7315.3911 0.0088445335 - 109 2.3645289 -7315.3911 0.0089997527 - 110 2.391752 -7315.3911 0.0091562032 - 111 2.4108551 -7315.3911 0.0093138804 - 112 2.4301839 -7315.3911 0.00947278 - 113 2.4496191 -7315.3911 0.0096328972 - 114 2.4687431 -7315.391 0.0097942273 - 115 2.4879961 -7315.391 0.0099567653 - 116 2.5073509 -7315.391 0.010120506 - 117 2.5264101 -7315.391 0.010285445 - 118 2.545517 -7315.391 0.010451576 - 119 2.564666 -7315.391 0.010618895 - 120 2.591918 -7315.391 0.010787395 - 121 2.611434 -7315.391 0.010957072 - 122 2.6307261 -7315.3909 0.011127918 - 123 2.660111 -7315.3909 0.01129993 - 124 2.699363 -7315.3909 0.0114731 - 125 2.7390079 -7315.3909 0.011647424 - 126 2.7684009 -7315.3909 0.011822894 - 127 2.7875719 -7315.3909 0.011999506 - 128 2.8068681 -7315.3909 0.012177252 - 129 2.8261819 -7315.3908 0.012356127 - 130 2.853421 -7315.3908 0.012536125 - 131 2.887692 -7315.3908 0.012717239 - 132 2.906919 -7315.3908 0.012899462 - 133 2.926064 -7315.3908 0.01308279 - 134 2.9649971 -7315.3908 0.013267215 - 135 2.9841509 -7315.3908 0.01345273 - 136 3.0033791 -7315.3908 0.01363933 - 137 3.022562 -7315.3907 0.013827009 - 138 3.0419171 -7315.3907 0.014015759 - 139 3.0611351 -7315.3907 0.014205574 - 140 3.0883851 -7315.3907 0.014396449 - 141 3.107774 -7315.3907 0.014588376 - 142 3.1270881 -7315.3907 0.014781349 - 143 3.1463561 -7315.3907 0.014975362 - 144 3.1752579 -7315.3906 0.015170409 - 145 3.1943791 -7315.3906 0.015366482 - 146 3.213474 -7315.3906 0.015563577 - 147 3.232794 -7315.3906 0.015761685 - 148 3.251838 -7315.3906 0.015960802 - 149 3.27089 -7315.3906 0.01616092 - 150 3.3358159 -7315.3905 0.016362034 - 151 3.3552041 -7315.3905 0.016564137 - 152 3.3840611 -7315.3905 0.016767223 - 153 3.403399 -7315.3905 0.016971286 - 154 3.4327409 -7315.3905 0.017176319 - 155 3.4721379 -7315.3905 0.017382317 - 156 3.51144 -7315.3905 0.017589273 - 157 3.5508461 -7315.3904 0.01779718 - 158 3.6012521 -7315.3904 0.018006034 - 159 3.6205709 -7315.3904 0.018215827 - 160 3.647836 -7315.3904 0.018426554 - 161 3.666923 -7315.3904 0.018638208 - 162 3.6860781 -7315.3904 0.018850784 - 163 3.70523 -7315.3903 0.019064276 - 164 3.7246921 -7315.3903 0.019278677 - 165 3.7440929 -7315.3903 0.019493981 - 166 3.7632649 -7315.3903 0.019710184 - 167 3.782474 -7315.3903 0.019927278 - 168 3.811584 -7315.3903 0.020145259 - 169 3.8307719 -7315.3902 0.02036412 - 170 3.858043 -7315.3902 0.020583855 - 171 3.877269 -7315.3902 0.02080446 - 172 3.8963931 -7315.3902 0.021025928 - 173 3.9158499 -7315.3902 0.021248253 - 174 3.9549229 -7315.3902 0.021471431 - 175 3.97403 -7315.3901 0.021695456 - 176 3.99336 -7315.3901 0.021920323 - 177 4.0226791 -7315.3901 0.022146026 - 178 4.0417719 -7315.3901 0.022372559 - 179 4.0711291 -7315.3901 0.022599919 - 180 4.1283059 -7315.3901 0.0228281 - 181 4.1574271 -7315.39 0.023057097 - 182 4.1967211 -7315.39 0.023286904 - 183 4.2357929 -7315.39 0.023517518 - 184 4.2549279 -7315.39 0.023748934 - 185 4.2741671 -7315.39 0.023981146 - 186 4.293448 -7315.3899 0.024214151 - 187 4.312577 -7315.3899 0.024447944 - 188 4.3318939 -7315.3899 0.024682521 - 189 4.351155 -7315.3899 0.024917876 - 190 4.378459 -7315.3899 0.025154007 - 191 4.3977449 -7315.3898 0.025390909 - 192 4.416995 -7315.3898 0.025628577 - 193 4.436002 -7315.3898 0.025867009 - 194 4.4553509 -7315.3898 0.026106199 - 195 4.474432 -7315.3898 0.026346144 - 196 4.493752 -7315.3897 0.026586841 - 197 4.5127749 -7315.3897 0.026828285 - 198 4.5318389 -7315.3897 0.027070473 - 199 4.551044 -7315.3897 0.0273134 - 200 4.5961249 -7315.3897 0.027557065 - 201 4.615582 -7315.3896 0.027801461 - 202 4.6350539 -7315.3896 0.028046587 - 203 4.6545019 -7315.3896 0.028292439 - 204 4.6736569 -7315.3896 0.028539012 - 205 4.692786 -7315.3896 0.028786304 - 206 4.7119069 -7315.3895 0.02903431 - 207 4.7311051 -7315.3895 0.029283027 - 208 4.750144 -7315.3895 0.029532451 - 209 4.7693639 -7315.3895 0.029782578 - 210 4.796798 -7315.3895 0.030033406 - 211 4.8159349 -7315.3894 0.030284929 - 212 4.8351769 -7315.3894 0.030537145 - 213 4.854425 -7315.3894 0.030790049 - 214 4.8735471 -7315.3894 0.031043637 - 215 4.8928139 -7315.3894 0.031297905 - 216 4.912183 -7315.3893 0.03155285 - 217 4.9312871 -7315.3893 0.031808467 - 218 4.950629 -7315.3893 0.032064752 - 219 4.969964 -7315.3893 0.0323217 - 220 4.997061 -7315.3892 0.032579308 - 221 5.01616 -7315.3892 0.032837571 - 222 5.035552 -7315.3892 0.033096484 - 223 5.05461 -7315.3892 0.033356043 - 224 5.0738361 -7315.3891 0.033616243 - 225 5.093034 -7315.3891 0.03387708 - 226 5.1316481 -7315.3891 0.034138548 - 227 5.171031 -7315.3891 0.034400644 - 228 5.2102699 -7315.3891 0.034663362 - 229 5.249588 -7315.389 0.034926696 - 230 5.2952359 -7315.389 0.035190644 - 231 5.3355229 -7315.389 0.035455198 - 232 5.354805 -7315.389 0.035720354 - 233 5.374157 -7315.3889 0.035986107 - 234 5.3933539 -7315.3889 0.036252452 - 235 5.4125299 -7315.3889 0.036519384 - 236 5.431644 -7315.3889 0.036786897 - 237 5.4509029 -7315.3888 0.037054986 - 238 5.4699819 -7315.3888 0.037323645 - 239 5.4891491 -7315.3888 0.03759287 - 240 5.516299 -7315.3888 0.037862655 - 241 5.535728 -7315.3887 0.038132995 - 242 5.5665259 -7315.3887 0.038403884 - 243 5.5956569 -7315.3887 0.038675316 - 244 5.624665 -7315.3887 0.038947288 - 245 5.6558959 -7315.3886 0.039219793 - 246 5.6960731 -7315.3886 0.039492825 - 247 5.726265 -7315.3886 0.03976638 - 248 5.745363 -7315.3886 0.040040452 - 249 5.764678 -7315.3885 0.040315035 - 250 5.8298919 -7315.3885 0.040590125 - 251 5.869246 -7315.3885 0.040865715 - 252 5.888696 -7315.3885 0.041141802 - 253 5.9078369 -7315.3884 0.041418378 - 254 5.927068 -7315.3884 0.041695439 - 255 5.946311 -7315.3884 0.04197298 - 256 5.9655831 -7315.3883 0.042250995 - 257 5.9849801 -7315.3883 0.042529479 - 258 6.0040441 -7315.3883 0.042808427 - 259 6.023406 -7315.3883 0.043087833 - 260 6.0505841 -7315.3882 0.043367692 - 261 6.069865 -7315.3882 0.043648 - 262 6.0891409 -7315.3882 0.04392875 - 263 6.108259 -7315.3882 0.044209938 - 264 6.137495 -7315.3881 0.044491558 - 265 6.1566019 -7315.3881 0.044773606 - 266 6.1759319 -7315.3881 0.045056076 - 267 6.204977 -7315.388 0.045338964 - 268 6.2460589 -7315.388 0.045622264 - 269 6.2652111 -7315.388 0.04590597 - 270 6.29265 -7315.388 0.04619008 - 271 6.312222 -7315.3879 0.046474586 - 272 6.3316629 -7315.3879 0.046759485 - 273 6.3509181 -7315.3879 0.047044772 - 274 6.3703611 -7315.3878 0.047330442 - 275 6.399543 -7315.3878 0.047616491 - 276 6.4287801 -7315.3878 0.047902912 - 277 6.4479289 -7315.3878 0.048189703 - 278 6.4671359 -7315.3877 0.048476859 - 279 6.486517 -7315.3877 0.048764375 - 280 6.5137179 -7315.3877 0.049052246 - 281 6.545996 -7315.3876 0.049340469 - 282 6.5761659 -7315.3876 0.04962904 - 283 6.595309 -7315.3876 0.049917954 - 284 6.614819 -7315.3876 0.050207207 - 285 6.6343091 -7315.3875 0.050496795 - 286 6.653357 -7315.3875 0.050786716 - 287 6.6725709 -7315.3875 0.051076964 - 288 6.6920459 -7315.3874 0.051367536 - 289 6.721112 -7315.3874 0.051658429 - 290 6.7665401 -7315.3874 0.05194964 - 291 6.80585 -7315.3873 0.052241165 - 292 6.846091 -7315.3873 0.052533001 - 293 6.8761921 -7315.3873 0.052825145 - 294 6.8957231 -7315.3873 0.053117594 - 295 6.9151909 -7315.3872 0.053410345 - 296 6.9342489 -7315.3872 0.053703396 - 297 6.953495 -7315.3872 0.053996744 - 298 6.9726901 -7315.3871 0.054290386 - 299 6.992048 -7315.3871 0.05458432 - 300 7.0471251 -7315.3871 0.054878543 - 301 7.0865209 -7315.387 0.055173054 - 302 7.125623 -7315.387 0.055467851 - 303 7.155709 -7315.387 0.05576293 - 304 7.1749449 -7315.3869 0.056058291 - 305 7.194344 -7315.3869 0.056353931 - 306 7.2235661 -7315.3869 0.056649849 - 307 7.262717 -7315.3868 0.056946042 - 308 7.3015881 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18.956497 -7315.3619 0.20366638 + 828 18.975379 -7315.3618 0.20385726 + 829 18.994191 -7315.3618 0.20404742 + 830 19.020991 -7315.3617 0.20423685 + 831 19.039888 -7315.3617 0.20442555 + 832 19.058667 -7315.3616 0.20461352 + 833 19.077495 -7315.3616 0.20480075 + 834 19.096326 -7315.3615 0.20498725 + 835 19.115187 -7315.3614 0.205173 + 836 19.134082 -7315.3614 0.205358 + 837 19.152947 -7315.3613 0.20554225 + 838 19.171717 -7315.3613 0.20572574 + 839 19.190516 -7315.3612 0.20590848 + 840 19.217205 -7315.3612 0.20609045 + 841 19.236032 -7315.3611 0.20627166 + 842 19.254946 -7315.361 0.2064521 + 843 19.273808 -7315.361 0.20663177 + 844 19.292595 -7315.3609 0.20681066 + 845 19.311514 -7315.3609 0.20698878 + 846 19.330468 -7315.3608 0.20716611 + 847 19.349289 -7315.3608 0.20734266 + 848 19.36827 -7315.3607 0.20751842 + 849 19.387205 -7315.3606 0.20769339 + 850 19.431856 -7315.3606 0.20786757 + 851 19.4508 -7315.3605 0.20804095 + 852 19.469668 -7315.3605 0.20821353 + 853 19.488507 -7315.3604 0.2083853 + 854 19.507431 -7315.3604 0.20855628 + 855 19.526297 -7315.3603 0.20872644 + 856 19.545146 -7315.3602 0.20889579 + 857 19.564027 -7315.3602 0.20906433 + 858 19.582926 -7315.3601 0.20923205 + 859 19.601748 -7315.3601 0.20939895 + 860 19.628691 -7315.36 0.20956503 + 861 19.647619 -7315.3599 0.20973029 + 862 19.666462 -7315.3599 0.20989472 + 863 19.68526 -7315.3598 0.21005832 + 864 19.704052 -7315.3598 0.21022108 + 865 19.722805 -7315.3597 0.21038301 + 866 19.741776 -7315.3597 0.21054411 + 867 19.760619 -7315.3596 0.21070436 + 868 19.779421 -7315.3595 0.21086378 + 869 19.798267 -7315.3595 0.21102234 + 870 19.825079 -7315.3594 0.21118007 + 871 19.843866 -7315.3594 0.21133694 + 872 19.862836 -7315.3593 0.21149296 + 873 19.88162 -7315.3593 0.21164813 + 874 19.900479 -7315.3592 0.21180245 + 875 19.919466 -7315.3591 0.2119559 + 876 19.93837 -7315.3591 0.2121085 + 877 19.957259 -7315.359 0.21226024 + 878 19.976205 -7315.359 0.21241111 + 879 19.995104 -7315.3589 0.21256112 + 880 20.021821 -7315.3588 0.21271026 + 881 20.040729 -7315.3588 0.21285853 + 882 20.059659 -7315.3587 0.21300594 + 883 20.078555 -7315.3587 0.21315246 + 884 20.097492 -7315.3586 0.21329812 + 885 20.11634 -7315.3586 0.2134429 + 886 20.13514 -7315.3585 0.2135868 + 887 20.154053 -7315.3584 0.21372982 + 888 20.173009 -7315.3584 0.21387196 + 889 20.192073 -7315.3583 0.21401322 + 890 20.218845 -7315.3583 0.21415359 + 891 20.237754 -7315.3582 0.21429308 + 892 20.256656 -7315.3581 0.21443167 + 893 20.275569 -7315.3581 0.21456938 + 894 20.294512 -7315.358 0.2147062 + 895 20.313415 -7315.358 0.21484212 + 896 20.332362 -7315.3579 0.21497714 + 897 20.351232 -7315.3579 0.21511127 + 898 20.370235 -7315.3578 0.2152445 + 899 20.389239 -7315.3577 0.21537683 + 900 20.433981 -7315.3577 0.21550825 + 901 20.45302 -7315.3576 0.21563876 + 902 20.472079 -7315.3576 0.21576837 + 903 20.490995 -7315.3575 0.21589707 + 904 20.509902 -7315.3574 0.21602485 + 905 20.528964 -7315.3574 0.21615172 + 906 20.547872 -7315.3573 0.21627767 + 907 20.566875 -7315.3573 0.2164027 + 908 20.585819 -7315.3572 0.21652681 + 909 20.604698 -7315.3572 0.21664999 + 910 20.631479 -7315.3571 0.21677224 + 911 20.650492 -7315.357 0.21689356 + 912 20.669357 -7315.357 0.21701394 + 913 20.688303 -7315.3569 0.21713339 + 914 20.707139 -7315.3569 0.21725189 + 915 20.726231 -7315.3568 0.21736946 + 916 20.745137 -7315.3567 0.21748607 + 917 20.764086 -7315.3567 0.21760173 + 918 20.782942 -7315.3566 0.21771644 + 919 20.801892 -7315.3566 0.21783019 + 920 20.828779 -7315.3565 0.21794298 + 921 20.847856 -7315.3564 0.2180548 + 922 20.866928 -7315.3564 0.21816566 + 923 20.885826 -7315.3563 0.21827554 + 924 20.904728 -7315.3563 0.21838445 + 925 20.9236 -7315.3562 0.21849238 + 926 20.942558 -7315.3561 0.21859933 + 927 20.961429 -7315.3561 0.21870529 + 928 20.980383 -7315.356 0.21881025 + 929 20.999224 -7315.356 0.21891423 + 930 21.025968 -7315.3559 0.2190172 + 931 21.045151 -7315.3558 0.21911918 + 932 21.063921 -7315.3558 0.21922015 + 933 21.082724 -7315.3557 0.21932011 + 934 21.101699 -7315.3557 0.21941906 + 935 21.120551 -7315.3556 0.21951699 + 936 21.139359 -7315.3556 0.2196139 + 937 21.158199 -7315.3555 0.21970979 + 938 21.177025 -7315.3554 0.21980465 + 939 21.195851 -7315.3554 0.21989848 + 940 21.222742 -7315.3553 0.21999128 + 941 21.241712 -7315.3553 0.22008304 + 942 21.260585 -7315.3552 0.22017376 + 943 21.27952 -7315.3551 0.22026344 + 944 21.298404 -7315.3551 0.22035207 + 945 21.317295 -7315.355 0.22043965 + 946 21.336198 -7315.355 0.22052618 + 947 21.355108 -7315.3549 0.22061165 + 948 21.373996 -7315.3548 0.22069606 + 949 21.392966 -7315.3548 0.22077941 + 950 21.437936 -7315.3547 0.2208617 + 951 21.456929 -7315.3547 0.22094292 + 952 21.475845 -7315.3546 0.22102306 + 953 21.494705 -7315.3545 0.22110214 + 954 21.513654 -7315.3545 0.22118014 + 955 21.532471 -7315.3544 0.22125706 + 956 21.55143 -7315.3544 0.2213329 + 957 21.57033 -7315.3543 0.22140765 + 958 21.589206 -7315.3542 0.22148132 + 959 21.608044 -7315.3542 0.22155391 + 960 21.635009 -7315.3541 0.2216254 + 961 21.653885 -7315.3541 0.2216958 + 962 21.672747 -7315.354 0.2217651 + 963 21.691622 -7315.3539 0.22183331 + 964 21.710645 -7315.3539 0.22190042 + 965 21.729498 -7315.3538 0.22196643 + 966 21.748374 -7315.3538 0.22203133 + 967 21.767297 -7315.3537 0.22209513 + 968 21.786146 -7315.3536 0.22215783 + 969 21.804965 -7315.3536 0.22221941 + 970 21.831795 -7315.3535 0.22227989 + 971 21.850783 -7315.3535 0.22233925 + 972 21.869812 -7315.3534 0.2223975 + 973 21.888701 -7315.3533 0.22245464 + 974 21.907553 -7315.3533 0.22251066 + 975 21.92645 -7315.3532 0.22256556 + 976 21.94531 -7315.3532 0.22261935 + 977 21.964149 -7315.3531 0.22267201 + 978 21.983312 -7315.353 0.22272356 + 979 22.002153 -7315.353 0.22277398 + 980 22.028907 -7315.3529 0.22282328 + 981 22.047781 -7315.3529 0.22287146 + 982 22.066616 -7315.3528 0.22291852 + 983 22.085426 -7315.3527 0.22296445 + 984 22.104345 -7315.3527 0.22300925 + 985 22.12319 -7315.3526 0.22305293 + 986 22.142015 -7315.3526 0.22309548 + 987 22.160747 -7315.3525 0.2231369 + 988 22.179608 -7315.3524 0.2231772 + 989 22.198653 -7315.3524 0.22321637 + 990 22.225412 -7315.3523 0.22325442 + 991 22.244225 -7315.3523 0.22329133 + 992 22.263144 -7315.3522 0.22332712 + 993 22.282004 -7315.3521 0.22336179 + 994 22.300813 -7315.3521 0.22339532 + 995 22.319604 -7315.352 0.22342773 + 996 22.338425 -7315.352 0.22345901 + 997 22.357374 -7315.3519 0.22348916 + 998 22.376274 -7315.3518 0.22351819 + 999 22.395181 -7315.3518 0.22354609 + 1000 22.439809 -7315.3517 0.22357286 +Loop time of 22.4398 on 4 procs for 1000 steps with 1008 atoms -Pair time (%) = 3.19649 (12.9577) -Neigh time (%) = 0.158155 (0.641118) -Comm time (%) = 0.435092 (1.76375) -Outpt time (%) = 0.723749 (2.93389) -Other time (%) = 20.1551 (81.7035) +Pair time (%) = 3.10604 (13.8416) +Neigh time (%) = 0.167931 (0.748363) +Comm time (%) = 0.301776 (1.34482) +Outpt time (%) = 0.689008 (3.07047) +Other time (%) = 18.1751 (80.9947) Nlocal: 252 ave 256 max 248 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/USER/atc/elastic/cnt_electrostatic2.screen b/examples/USER/atc/elastic/cnt_electrostatic2.screen index 3e885fa9fc..e6cbcecc21 100644 --- a/examples/USER/atc/elastic/cnt_electrostatic2.screen +++ b/examples/USER/atc/elastic/cnt_electrostatic2.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic @@ -185,18 +185,18 @@ Setting up run ... Memory usage per processor = 53.9593 Mbytes Step CPU TotEng KinEng 0 0 -7315.3918 4.2386027e-06 - 20 0.68524098 -7315.3918 0.0003453277 - 40 1.2829361 -7315.3918 0.0012274403 - 60 1.893223 -7315.3918 0.0026370119 - 80 2.4830279 -7315.3918 0.004552872 - 100 3.0699501 -7315.3918 0.0069472253 -Loop time of 3.06998 on 4 procs for 100 steps with 1008 atoms + 20 0.64673209 -7315.3918 0.0003453277 + 40 1.237083 -7315.3918 0.0012274403 + 60 1.9823961 -7315.3918 0.0026370119 + 80 3.763129 -7315.3918 0.004552872 + 100 4.350879 -7315.3918 0.0069472253 +Loop time of 4.35091 on 4 procs for 100 steps with 1008 atoms -Pair time (%) = 0.200824 (6.54155) +Pair time (%) = 0.227557 (5.23011) Neigh time (%) = 0 (0) -Comm time (%) = 0.0120938 (0.393937) -Outpt time (%) = 0.0787196 (2.56417) -Other time (%) = 2.77834 (90.5003) +Comm time (%) = 0.0865325 (1.98884) +Outpt time (%) = 0.127282 (2.92542) +Other time (%) = 3.90954 (89.8556) Nlocal: 252 ave 256 max 248 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/elastic/cnt_fixed_charge.screen b/examples/USER/atc/elastic/cnt_fixed_charge.screen index 1b665193df..8051c86ff5 100644 --- a/examples/USER/atc/elastic/cnt_fixed_charge.screen +++ b/examples/USER/atc/elastic/cnt_fixed_charge.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style charge dielectric 1. @@ -263,7 +263,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 480 -6155.5887 0 -0.0058774787 8.0639107e-12 96.934537 -0.1 0 0 0 -0.00094915808 0.00030232037 -4.1063286e-10 -0.0063827796 0.26227474 -0.0012514785 490 -6155.5887 0 -0.0071402115 -4.9061812e-11 96.934554 -0.1 0 0 0 -0.00094915808 0.00014674646 -1.4276993e-09 -0.0085602294 0.26227356 -0.0010959045 500 -6155.5887 0 -0.0089111607 -5.2606473e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 -Loop time of 36.7702 on 4 procs for 500 steps with 846 atoms +Loop time of 32.7055 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -274,11 +274,11 @@ Minimization stats: Final line search alpha, max atom move = 1 0.000212848 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.57054 (20.5888) +Pair time (%) = 7.49533 (22.9176) Neigh time (%) = 0 (0) -Comm time (%) = 0.957487 (2.60398) -Outpt time (%) = 0.847001 (2.3035) -Other time (%) = 27.3952 (74.5037) +Comm time (%) = 0.531961 (1.62652) +Outpt time (%) = 0.464386 (1.4199) +Other time (%) = 24.2138 (74.0359) Nlocal: 211.5 ave 216 max 207 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -328,13 +328,13 @@ Memory usage per processor = 54.1206 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] 500 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 501 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646 -Loop time of 0.0591235 on 4 procs for 1 steps with 846 atoms +Loop time of 0.0594741 on 4 procs for 1 steps with 846 atoms -Pair time (%) = 0.00743282 (12.5717) +Pair time (%) = 0.00749248 (12.5979) Neigh time (%) = 0 (0) -Comm time (%) = 0.000576854 (0.975676) -Outpt time (%) = 0.0171655 (29.0334) -Other time (%) = 0.0339483 (57.4193) +Comm time (%) = 0.000545979 (0.918011) +Outpt time (%) = 0.0173965 (29.2505) +Other time (%) = 0.0340391 (57.2336) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/USER/atc/elastic/eam_energy.screen b/examples/USER/atc/elastic/eam_energy.screen index caf9e70c57..1695aa1bcd 100644 --- a/examples/USER/atc/elastic/eam_energy.screen +++ b/examples/USER/atc/elastic/eam_energy.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic atom_modify map hash @@ -87,13 +87,13 @@ Setting up run ... Memory usage per processor = 41.8034 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1414.8 0 -1414.8 0.022463201 -Loop time of 1.12653e-05 on 4 procs for 0 steps with 360 atoms +Loop time of 7.62939e-06 on 4 procs for 0 steps with 360 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) -Other time (%) = 1.12653e-05 (100) +Other time (%) = 7.62939e-06 (100) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -129,13 +129,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 0 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0 1 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0 -Loop time of 0.0163114 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00541574 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000429571 (2.63356) +Pair time (%) = 0.000424087 (7.83064) Neigh time (%) = 0 (0) -Comm time (%) = 7.16448e-05 (0.439231) -Outpt time (%) = 0.0020842 (12.7775) -Other time (%) = 0.013726 (84.1497) +Comm time (%) = 0.000101745 (1.87869) +Outpt time (%) = 0.00190574 (35.1889) +Other time (%) = 0.00298417 (55.1017) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -158,13 +158,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 1 -1414.7633 0 0.036746101 0 0 -19.38 0.1 -19.38 40.8 0 0 2 -1414.7633 0 0.036746101 0.036746101 0 -19.38 0.1 -19.38 40.8 0 0 -Loop time of 0.0165565 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00706458 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.00041306 (2.49485) +Pair time (%) = 0.000441551 (6.25021) Neigh time (%) = 0 (0) -Comm time (%) = 9.04202e-05 (0.546131) -Outpt time (%) = 0.00177175 (10.7012) -Other time (%) = 0.0142813 (86.2578) +Comm time (%) = 0.000136375 (1.93041) +Outpt time (%) = 0.00180322 (25.5248) +Other time (%) = 0.00468343 (66.2946) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -187,13 +187,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 2 -1414.653 0 0.1469844 0.036746101 0 -19.38 0.2 -19.38 40.8 0 0 3 -1414.653 0 0.1469844 0.1469844 0 -19.38 0.2 -19.38 40.8 0 0 -Loop time of 0.00683266 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00688624 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000425518 (6.2277) +Pair time (%) = 0.000405192 (5.88408) Neigh time (%) = 0 (0) -Comm time (%) = 8.98838e-05 (1.3155) -Outpt time (%) = 0.00172657 (25.2693) -Other time (%) = 0.00459069 (67.1875) +Comm time (%) = 0.000103951 (1.50954) +Outpt time (%) = 0.00171721 (24.9368) +Other time (%) = 0.00465989 (67.6696) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -216,13 +216,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 3 -1414.4693 0 0.33071491 0.1469844 0 -19.38 0.3 -19.38 40.8 0 0 4 -1414.4693 0 0.33071491 0.33071491 0 -19.38 0.3 -19.38 40.8 0 0 -Loop time of 0.00679541 on 4 procs for 1 steps with 360 atoms +Loop time of 0.0068897 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000406027 (5.97502) +Pair time (%) = 0.0004372 (6.3457) Neigh time (%) = 0 (0) -Comm time (%) = 6.47306e-05 (0.952565) -Outpt time (%) = 0.00174576 (25.6903) -Other time (%) = 0.00457889 (67.3821) +Comm time (%) = 0.000113785 (1.65153) +Outpt time (%) = 0.00177503 (25.7635) +Other time (%) = 0.00456369 (66.2393) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -248,13 +248,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 4 -1414.1262 0.34311553 0.33071491 0.33071491 0 -19.5738 0.3 -19.5738 41.208 0.408 0.01 5 -1414.1262 0.34311553 0.33071491 0.33071491 0.34908704 -19.5738 0.3 -19.5738 41.208 0.408 0.01 -Loop time of 0.016504 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00696105 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000419497 (2.54179) +Pair time (%) = 0.000416279 (5.98012) Neigh time (%) = 0 (0) -Comm time (%) = 8.7738e-05 (0.531615) -Outpt time (%) = 0.0114006 (69.0775) -Other time (%) = 0.00459623 (27.8491) +Comm time (%) = 0.000133216 (1.91374) +Outpt time (%) = 0.0017975 (25.8222) +Other time (%) = 0.00461406 (66.2839) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -280,13 +280,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 5 -1413.1082 1.3610604 0.33071491 0.33071491 0 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201 6 -1413.1082 1.3610604 0.33071491 0.33071491 1.0612595 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201 -Loop time of 0.0165282 on 4 procs for 1 steps with 360 atoms +Loop time of 0.00695205 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.000420511 (2.5442) +Pair time (%) = 0.000408947 (5.8824) Neigh time (%) = 0 (0) -Comm time (%) = 8.06451e-05 (0.487924) -Outpt time (%) = 0.00176775 (10.6954) -Other time (%) = 0.0142593 (86.2725) +Comm time (%) = 9.81092e-05 (1.41123) +Outpt time (%) = 0.0017482 (25.1466) +Other time (%) = 0.00469679 (67.5598) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -312,13 +312,13 @@ Memory usage per processor = 41.8034 Mbytes Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain 6 -1411.4328 3.0364818 0.33071491 0.33071491 0 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301 7 -1411.4328 3.0364818 0.33071491 0.33071491 1.7947982 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301 -Loop time of 0.0168097 on 4 procs for 1 steps with 360 atoms +Loop time of 0.006953 on 4 procs for 1 steps with 360 atoms -Pair time (%) = 0.00042206 (2.51081) +Pair time (%) = 0.000440717 (6.33851) Neigh time (%) = 0 (0) -Comm time (%) = 8.73804e-05 (0.519821) -Outpt time (%) = 0.00180143 (10.7166) -Other time (%) = 0.0144988 (86.2527) +Comm time (%) = 0.000120342 (1.73079) +Outpt time (%) = 0.00176901 (25.4423) +Other time (%) = 0.00462294 (66.4884) Nlocal: 90 ave 90 max 90 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/electron_density.screen b/examples/USER/atc/elastic/electron_density.screen index ac6c5f8343..46b9e35d7b 100644 --- a/examples/USER/atc/elastic/electron_density.screen +++ b/examples/USER/atc/elastic/electron_density.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal # PARAMETERS----------------------------- variable s equal 1 @@ -120,14 +120,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 0 0 0 -0 - 1 0.001942873 0 -0 -Loop time of 0.00195646 on 4 procs for 1 steps with 0 atoms + 1 0.0018398762 0 -0 +Loop time of 0.00185424 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 1.72853e-06 (0.08835) -Outpt time (%) = 0.000358939 (18.3463) -Other time (%) = 0.0015958 (81.5653) +Comm time (%) = 1.90735e-06 (0.102864) +Outpt time (%) = 0.000307441 (16.5804) +Other time (%) = 0.00154489 (83.3167) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -160,14 +160,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 1 0 0 -0 - 2 0.001652956 0 -0 -Loop time of 0.00166643 on 4 procs for 1 steps with 0 atoms + 2 0.0016520023 0 -0 +Loop time of 0.00166446 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 7.15256e-07 (0.0429215) -Outpt time (%) = 0.00018388 (11.0344) -Other time (%) = 0.00148183 (88.9227) +Comm time (%) = 9.53674e-07 (0.0572963) +Outpt time (%) = 0.00020498 (12.3151) +Other time (%) = 0.00145853 (87.6276) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -200,14 +200,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 2 0 0 -0 - 3 0.0015969276 0 -0 -Loop time of 0.00160939 on 4 procs for 1 steps with 0 atoms + 3 0.0015928745 0 -0 +Loop time of 0.00160515 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 2.02656e-06 (0.125921) -Outpt time (%) = 0.000166118 (10.3218) -Other time (%) = 0.00144124 (89.5522) +Comm time (%) = 1.49012e-06 (0.0928333) +Outpt time (%) = 0.000180781 (11.2625) +Other time (%) = 0.00142288 (88.6446) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -243,14 +243,14 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU TotEng KinEng 3 0 0 -0 - 4 0.0015408993 0 -0 -Loop time of 0.00155497 on 4 procs for 1 steps with 0 atoms + 4 0.001532793 0 -0 +Loop time of 0.00154501 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 1.3113e-06 (0.08433) -Outpt time (%) = 0.00017637 (11.3424) -Other time (%) = 0.00137728 (88.5733) +Comm time (%) = 1.3113e-06 (0.0848733) +Outpt time (%) = 0.00018543 (12.0019) +Other time (%) = 0.00135827 (87.9133) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/electrostatic_bending.screen b/examples/USER/atc/elastic/electrostatic_bending.screen index 9dfd171854..b1482575a6 100644 --- a/examples/USER/atc/elastic/electrostatic_bending.screen +++ b/examples/USER/atc/elastic/electrostatic_bending.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style charge dielectric 1. @@ -310,7 +310,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 480 -6155.851 0 6.13809e-10 -4.9012022e-10 96.935509 -0.025 0 0 0 0 -5.5839534e-08 4.5710027e-08 8.7271236e-05 0 5.5839543e-08 5.5839543e-08 490 -6155.851 0 -6.1673512e-10 5.8106663e-10 96.935508 -0.025 0 0 0 0 8.9417248e-08 -6.795396e-08 4.2860856e-05 0 -8.941724e-08 -8.941724e-08 500 -6155.851 0 -1.4672717e-11 -1.0669776e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116217e-08 1.9116217e-08 -Loop time of 36.3553 on 4 procs for 500 steps with 846 atoms +Loop time of 37.3717 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -321,11 +321,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.97842e-07 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.52564 (20.7003) +Pair time (%) = 7.85085 (21.0075) Neigh time (%) = 0 (0) -Comm time (%) = 0.83152 (2.2872) -Outpt time (%) = 0.606948 (1.66949) -Other time (%) = 27.3912 (75.3431) +Comm time (%) = 0.892387 (2.38787) +Outpt time (%) = 0.571988 (1.53054) +Other time (%) = 28.0565 (75.0741) Nlocal: 211.5 ave 216 max 207 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -352,7 +352,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 500 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08 501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08 -Loop time of 0.123079 on 4 procs for 1 steps with 846 atoms +Loop time of 0.124965 on 4 procs for 1 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -363,11 +363,11 @@ Minimization stats: Final line search alpha, max atom move = 0.5 2.48921e-07 Iterations, force evaluations = 1 2 -Pair time (%) = 0.0221288 (17.9793) +Pair time (%) = 0.0223168 (17.8584) Neigh time (%) = 0 (0) -Comm time (%) = 0.00162262 (1.31835) +Comm time (%) = 0.00166315 (1.33089) Outpt time (%) = 0 (0) -Other time (%) = 0.0993277 (80.7023) +Other time (%) = 0.100985 (80.8107) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -456,7 +456,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 680 -6155.851 0 0.0091353864 -1.2005671e-09 96.935506 -0.025 0 0 0 0.00083333333 -0.00098634606 -5.6084108e-09 -0.0001949811 -7.612822e-06 0.0018196794 0.0018196794 690 -6155.851 0 0.0092720897 -6.6192949e-11 96.935506 -0.025 0 0 0 0.00083333333 -0.0015552585 -8.6270391e-10 9.3688022e-05 -7.7267414e-06 0.0023885919 0.0023885919 699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 -Loop time of 12.9806 on 4 procs for 198 steps with 846 atoms +Loop time of 13.8392 on 4 procs for 198 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -467,11 +467,11 @@ Minimization stats: Final line search alpha, max atom move = 0.0078125 9.80074e-07 Iterations, force evaluations = 198 409 -Pair time (%) = 3.02151 (23.277) +Pair time (%) = 3.0624 (22.1285) Neigh time (%) = 0 (0) -Comm time (%) = 0.266421 (2.05245) -Outpt time (%) = 0.162528 (1.25208) -Other time (%) = 9.53017 (73.4184) +Comm time (%) = 0.321592 (2.32378) +Outpt time (%) = 0.165954 (1.19916) +Other time (%) = 10.2892 (74.3485) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -499,7 +499,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072 700 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462 -Loop time of 0.490974 on 4 procs for 2 steps with 846 atoms +Loop time of 0.500238 on 4 procs for 2 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -510,11 +510,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.26666e-06 Iterations, force evaluations = 2 14 -Pair time (%) = 0.109838 (22.3715) +Pair time (%) = 0.110933 (22.1761) Neigh time (%) = 0 (0) -Comm time (%) = 0.00807232 (1.64414) -Outpt time (%) = 0.00845331 (1.72174) -Other time (%) = 0.36461 (74.2627) +Comm time (%) = 0.00833148 (1.6655) +Outpt time (%) = 0.00879508 (1.75818) +Other time (%) = 0.372179 (74.4002) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -611,7 +611,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] 960 -6155.8511 0 0.12158268 2.8258211e-09 96.935015 -0.025 0 0 0 0.0016666667 0.0013596908 -1.5767032e-06 0.0030979015 -0.00020263779 0.00030697591 0.00030697591 970 -6155.8511 0 0.12403838 -1.3425882e-09 96.935054 -0.025 0 0 0 0.0016666667 0.0017582125 -2.2550336e-07 -0.0026021546 -0.00020673063 -9.1545869e-05 -9.1545869e-05 972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 -Loop time of 18.5402 on 4 procs for 271 steps with 846 atoms +Loop time of 21.9994 on 4 procs for 271 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -622,11 +622,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.38092e-06 Iterations, force evaluations = 271 553 -Pair time (%) = 4.08033 (22.008) +Pair time (%) = 4.33801 (19.7188) Neigh time (%) = 0 (0) -Comm time (%) = 0.460612 (2.4844) -Outpt time (%) = 0.286836 (1.5471) -Other time (%) = 13.7124 (73.9605) +Comm time (%) = 0.85839 (3.90188) +Outpt time (%) = 0.296559 (1.34803) +Other time (%) = 16.5064 (75.0313) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -653,7 +653,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 973 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487 -Loop time of 0.273455 on 4 procs for 1 steps with 846 atoms +Loop time of 0.281839 on 4 procs for 1 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -664,11 +664,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.38092e-06 Iterations, force evaluations = 1 7 -Pair time (%) = 0.059085 (21.6069) +Pair time (%) = 0.059489 (21.1074) Neigh time (%) = 0 (0) -Comm time (%) = 0.00420588 (1.53806) +Comm time (%) = 0.00420737 (1.49283) Outpt time (%) = 0 (0) -Other time (%) = 0.210164 (76.8551) +Other time (%) = 0.218143 (77.3997) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -738,7 +738,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 973 -6155.8512 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0025 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00031013512 0.00072755846 0.00072755846 977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 -Loop time of 0.634349 on 4 procs for 4 steps with 846 atoms +Loop time of 0.650799 on 4 procs for 4 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -749,11 +749,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.01449e-06 Iterations, force evaluations = 4 19 -Pair time (%) = 0.145749 (22.9762) +Pair time (%) = 0.147043 (22.5943) Neigh time (%) = 0 (0) -Comm time (%) = 0.0105293 (1.65987) +Comm time (%) = 0.0102098 (1.56881) Outpt time (%) = 0 (0) -Other time (%) = 0.47807 (75.364) +Other time (%) = 0.493546 (75.8369) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -780,7 +780,7 @@ Memory usage per processor = 55.3135 Mbytes Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1] 977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 978 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508 -Loop time of 0.27321 on 4 procs for 1 steps with 846 atoms +Loop time of 0.27975 on 4 procs for 1 steps with 846 atoms Minimization stats: Stopping criterion = linesearch alpha is zero @@ -791,11 +791,11 @@ Minimization stats: Final line search alpha, max atom move = 0.015625 1.01449e-06 Iterations, force evaluations = 1 7 -Pair time (%) = 0.0590147 (21.6005) +Pair time (%) = 0.059441 (21.2479) Neigh time (%) = 0 (0) -Comm time (%) = 0.00435472 (1.59391) +Comm time (%) = 0.0041911 (1.49816) Outpt time (%) = 0 (0) -Other time (%) = 0.209841 (76.8056) +Other time (%) = 0.216118 (77.254) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/USER/atc/elastic/electrostatic_bending_dos.screen b/examples/USER/atc/elastic/electrostatic_bending_dos.screen index 085f3b5e2d..93b6f6136e 100644 --- a/examples/USER/atc/elastic/electrostatic_bending_dos.screen +++ b/examples/USER/atc/elastic/electrostatic_bending_dos.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style charge dielectric 1. @@ -94,13 +94,13 @@ Setting up run ... Memory usage per processor = 2.45103 Mbytes Step Q TotEng CM[1] CM[3] 0 0 -6155.851 -3752.4867 -51103.063 -Loop time of 5.96046e-06 on 4 procs for 0 steps with 846 atoms +Loop time of 6.55651e-06 on 4 procs for 0 steps with 846 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) Comm time (%) = 0 (0) Outpt time (%) = 0 (0) -Other time (%) = 5.96046e-06 (100) +Other time (%) = 6.55651e-06 (100) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -317,7 +317,7 @@ Step Q PotEng dx dz FIX[1] FIX[3] 480 0 -6155.851 1.0913936e-11 -0.0011954718 1.7273457e-11 8.5179641e-12 490 0 -6155.851 1.0913936e-11 -0.0011954718 1.7452029e-11 8.4042773e-12 500 0 -6155.851 1.0913936e-11 -0.0011954718 1.7463576e-11 8.1070706e-12 -Loop time of 49.3837 on 4 procs for 500 steps with 846 atoms +Loop time of 48.3531 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -328,11 +328,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.70891e-13 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.60634 (15.4025) +Pair time (%) = 7.63451 (15.7891) Neigh time (%) = 0 (0) -Comm time (%) = 0.929179 (1.88155) -Outpt time (%) = 0.0080055 (0.0162108) -Other time (%) = 40.8402 (82.6997) +Comm time (%) = 0.907554 (1.87693) +Outpt time (%) = 0.0657096 (0.135895) +Other time (%) = 39.7453 (82.1981) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -445,7 +445,7 @@ Step Q PotEng dx dz FIX[1] FIX[3] 980 0 -6155.851 0.0003179655 -0.0011954718 1.7269717e-11 8.5640384e-12 990 0 -6155.851 0.0003179655 -0.0011954718 1.7215684e-11 8.985479e-12 1000 0 -6155.851 0.0003179655 -0.0011954718 1.7359402e-11 9.1016084e-12 -Loop time of 45.8549 on 4 procs for 500 steps with 846 atoms +Loop time of 49.0424 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -456,11 +456,11 @@ Minimization stats: Final line search alpha, max atom move = 1 6.69757e-13 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.42672 (16.1961) +Pair time (%) = 7.61772 (15.5329) Neigh time (%) = 0 (0) -Comm time (%) = 0.756676 (1.65016) -Outpt time (%) = 0.0206363 (0.0450036) -Other time (%) = 37.6508 (82.1087) +Comm time (%) = 0.930278 (1.89688) +Outpt time (%) = 0.0704198 (0.14359) +Other time (%) = 40.424 (82.4266) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 @@ -573,7 +573,7 @@ Step Q PotEng dx dz FIX[1] FIX[3] 1480 0 -6155.851 0.00031796548 -0.0011954718 1.7054681e-11 9.3104413e-12 1490 0 -6155.851 0.00031796548 -0.0011954718 1.722188e-11 9.3294261e-12 1500 0 -6155.851 0.00031796548 -0.0011954718 1.7142694e-11 9.3715036e-12 -Loop time of 44.5893 on 4 procs for 500 steps with 846 atoms +Loop time of 43.6544 on 4 procs for 500 steps with 846 atoms Minimization stats: Stopping criterion = max force evaluations @@ -584,11 +584,11 @@ Minimization stats: Final line search alpha, max atom move = 1 8.93204e-13 Iterations, force evaluations = 500 1000 -Pair time (%) = 7.41525 (16.6301) +Pair time (%) = 7.39569 (16.9415) Neigh time (%) = 0 (0) -Comm time (%) = 0.697285 (1.56379) -Outpt time (%) = 0.00551951 (0.0123785) -Other time (%) = 36.4713 (81.7937) +Comm time (%) = 0.618857 (1.41763) +Outpt time (%) = 0.00555438 (0.0127235) +Other time (%) = 35.6343 (81.6282) Nlocal: 211.5 ave 216 max 198 min Histogram: 1 0 0 0 0 0 0 0 0 3 diff --git a/examples/USER/atc/elastic/in.bar1d_frac_step b/examples/USER/atc/elastic/in.bar1d_frac_step index fcdc785953..42531d0a9a 100644 --- a/examples/USER/atc/elastic/in.bar1d_frac_step +++ b/examples/USER/atc/elastic/in.bar1d_frac_step @@ -49,6 +49,8 @@ fix_modify AtC initial velocity x all 0.0 fix_modify AtC initial velocity y all 0.0 fix_modify AtC initial velocity z all 0.0 fix_modify AtC time_integration fractional_step +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve # set node sets and bcs # ID mesh create_nodeset tag xmin xmax ymin ymax zmin zmax diff --git a/examples/USER/atc/elastic/in.bar1d_ghost_flux b/examples/USER/atc/elastic/in.bar1d_ghost_flux index a2fb603f12..10d785fe5a 100644 --- a/examples/USER/atc/elastic/in.bar1d_ghost_flux +++ b/examples/USER/atc/elastic/in.bar1d_ghost_flux @@ -42,6 +42,8 @@ fix_modify AtC boundary ghosts fix_modify AtC mesh create 12 1 1 simRegion f p p fix_modify AtC mesh create_faceset obndy box -6.0 6.0 -INF INF -INF INF outward fix_modify AtC internal_quadrature off +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve # initial conditions fix_modify AtC initial displacement x all 0.0 diff --git a/examples/USER/atc/elastic/no_atoms.screen b/examples/USER/atc/elastic/no_atoms.screen index 5ecabdb109..1dc537ed34 100644 --- a/examples/USER/atc/elastic/no_atoms.screen +++ b/examples/USER/atc/elastic/no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) 4 by 1 by 1 MPI processor grid @@ -23,43 +23,43 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU 0 0 - 100 0.19888401 - 200 0.396245 - 300 0.59302497 - 400 0.95098805 - 500 1.3373389 - 600 1.575242 - 700 1.841337 - 800 2.0482171 - 900 2.2450509 - 1000 2.481807 - 1100 2.8822899 - 1200 3.415163 - 1300 4.20013 - 1400 4.3964779 - 1500 4.593653 - 1600 4.791821 - 1700 4.988862 - 1800 5.186043 - 1900 5.3825591 - 2000 5.5770669 - 2100 5.771683 - 2200 6.531945 - 2300 6.725673 - 2400 6.9188299 - 2500 7.1124611 - 2600 7.3072231 - 2700 7.5004539 - 2800 7.6934819 - 2900 7.926059 - 3000 8.1591771 -Loop time of 8.15921 on 4 procs for 3000 steps with 0 atoms + 100 0.19645405 + 200 0.39484906 + 300 0.59176207 + 400 0.787503 + 500 0.98163009 + 600 1.176152 + 700 1.4161861 + 800 1.610997 + 900 1.8057129 + 1000 2.001718 + 1100 2.1960821 + 1200 2.3909271 + 1300 2.5856609 + 1400 2.780293 + 1500 2.9755909 + 1600 3.170563 + 1700 3.3655031 + 1800 3.5606539 + 1900 3.755641 + 2000 3.9511261 + 2100 4.1457291 + 2200 4.3409619 + 2300 4.536516 + 2400 4.7311721 + 2500 4.92663 + 2600 5.121948 + 2700 5.31689 + 2800 5.5125811 + 2900 5.7077329 + 3000 5.903801 +Loop time of 5.90381 on 4 procs for 3000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.0018785 (0.0230231) -Outpt time (%) = 0.0116379 (0.142635) -Other time (%) = 8.14569 (99.8343) +Comm time (%) = 0.00260216 (0.0440759) +Outpt time (%) = 0.00386298 (0.0654319) +Other time (%) = 5.89735 (99.8905) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/no_atoms_cb.screen b/examples/USER/atc/elastic/no_atoms_cb.screen index c9b5207af8..8fe2bd2f17 100644 --- a/examples/USER/atc/elastic/no_atoms_cb.screen +++ b/examples/USER/atc/elastic/no_atoms_cb.screen @@ -1,14 +1,15 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) 4 by 1 by 1 MPI processor grid -using face quad! -using face quad! ATC: constructing elastic coupling with parameter file Ar_CauchyBorn.mat ATC: version 2.0 ATC: peratom PE compute created with ID: 3 ATC: computed mass density : 1.10041 ATC: 1 materials defined from Ar_CauchyBorn.mat +using face quad! +using face quad! +using face quad! ATC: created uniform mesh with 104 nodes, 26 unique nodes, and 25 elements using face quad! ATC: created nodeset lbc with 1 nodes @@ -20,49 +21,48 @@ using face quad! ATC: Warning : text output can create _LARGE_ files ATC: output custom names: -using face quad! Setting up run ... ATC: CB stiffness: 7.56711 Einstein freq: 0.355647 Memory usage per processor = 0.432442 Mbytes Step CPU 0 0 - 100 2.028368 - 200 4.079551 - 300 6.1825569 - 400 8.206713 - 500 10.225944 - 600 12.24613 - 700 14.276745 - 800 17.391958 - 900 19.867347 - 1000 21.934926 - 1100 23.959632 - 1200 25.97643 - 1300 27.981763 - 1400 29.985305 - 1500 32.003374 - 1600 34.914501 - 1700 37.329244 - 1800 39.360264 - 1900 41.372809 - 2000 43.389509 - 2100 45.435329 - 2200 47.472332 - 2300 49.508706 - 2400 51.552826 - 2500 54.662803 - 2600 57.090822 - 2700 59.095309 - 2800 61.097256 - 2900 63.101845 - 3000 65.107837 -Loop time of 65.1079 on 4 procs for 3000 steps with 0 atoms + 100 2.0457919 + 200 4.101423 + 300 6.1499789 + 400 9.2957749 + 500 11.688035 + 600 13.731427 + 700 15.77228 + 800 17.811932 + 900 19.852762 + 1000 21.882801 + 1100 23.93514 + 1200 25.988387 + 1300 28.728787 + 1400 31.048599 + 1500 33.080274 + 1600 35.128266 + 1700 37.17908 + 1800 39.261248 + 1900 41.303723 + 2000 43.349305 + 2100 45.395747 + 2200 48.240129 + 2300 50.583308 + 2400 52.62927 + 2500 54.690471 + 2600 56.746712 + 2700 58.793826 + 2800 60.844968 + 2900 62.903978 + 3000 64.959421 +Loop time of 64.9594 on 4 procs for 3000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00249618 (0.00383392) -Outpt time (%) = 0.00434643 (0.00667574) -Other time (%) = 65.101 (99.9895) +Comm time (%) = 0.00323021 (0.00497266) +Outpt time (%) = 0.00466377 (0.0071795) +Other time (%) = 64.9516 (99.9878) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/elastic/no_atoms_cb_linear.screen b/examples/USER/atc/elastic/no_atoms_cb_linear.screen index 3dca6ae8a0..0a1aebbef5 100644 --- a/examples/USER/atc/elastic/no_atoms_cb_linear.screen +++ b/examples/USER/atc/elastic/no_atoms_cb_linear.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 5.25623 5.25623 5.25623 Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623) 4 by 1 by 1 MPI processor grid @@ -27,43 +27,43 @@ Setting up run ... Memory usage per processor = 0.432442 Mbytes Step CPU 0 0 - 100 0.2180419 - 200 0.41507983 - 300 0.61136889 - 400 0.80809283 - 500 1.001966 - 600 1.1945989 - 700 1.3859539 - 800 1.5775409 - 900 1.7698109 - 1000 1.9623439 - 1100 2.1540289 - 1200 2.346642 - 1300 2.5383449 - 1400 2.7297299 - 1500 2.921617 - 1600 3.1140249 - 1700 3.3066878 - 1800 3.5030429 - 1900 3.6955481 - 2000 3.892817 - 2100 4.0889869 - 2200 4.285804 - 2300 4.4823771 - 2400 4.6793509 - 2500 4.9286709 - 2600 5.125958 - 2700 5.3227561 - 2800 5.5193799 - 2900 5.715735 - 3000 5.912822 -Loop time of 5.91284 on 4 procs for 3000 steps with 0 atoms + 100 0.20106602 + 200 0.40068507 + 300 0.59872007 + 400 0.79667306 + 500 0.99562407 + 600 1.193089 + 700 1.389493 + 800 1.5864611 + 900 1.783612 + 1000 1.9815171 + 1100 2.1785951 + 1200 2.37567 + 1300 2.5729551 + 1400 2.7710152 + 1500 2.968924 + 1600 3.166069 + 1700 4.285918 + 1800 4.673475 + 1900 4.979485 + 2000 5.177233 + 2100 5.3745661 + 2200 5.5714531 + 2300 5.7682381 + 2400 5.9649231 + 2500 6.162405 + 2600 6.3594601 + 2700 6.5558732 + 2800 7.163631 + 2900 7.4557981 + 3000 7.65272 +Loop time of 7.65274 on 4 procs for 3000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00186485 (0.031539) -Outpt time (%) = 0.00388092 (0.0656354) -Other time (%) = 5.90709 (99.9028) +Comm time (%) = 0.00234759 (0.0306765) +Outpt time (%) = 0.0164478 (0.214927) +Other time (%) = 7.63394 (99.7544) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/fluids/bar1d_fluids.screen b/examples/USER/atc/fluids/bar1d_fluids.screen index 27ce33a0d8..b1cdf139f0 100644 --- a/examples/USER/atc/fluids/bar1d_fluids.screen +++ b/examples/USER/atc/fluids/bar1d_fluids.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -19,23 +19,23 @@ Setting up run ... Memory usage per processor = 18.9868 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -994.32071 -1292.1036 1073.0916 99.9 100 - 200 0.77 -1039.0541 -1337.1351 1073.0916 100 100 - 400 1.5 -1063.5946 -1361.6756 1073.0916 100 100 - 600 2.3 -1074.9626 -1373.0436 1073.0916 100 100 - 800 3.1 -1081.7626 -1379.8436 1073.0916 100 100 - 1000 3.9 -1078.0299 -1376.1109 1073.0916 100 100 - 1200 4.7 -1084.8934 -1382.9744 1073.0916 100 100 - 1400 5.4 -1082.8007 -1380.8817 1073.0916 100 100 - 1600 6.2 -1091.2229 -1389.3039 1073.0916 100 100 - 1800 7 -1089.9946 -1388.0756 1073.0916 100 100 - 2000 7.8 -1090.382 -1388.463 1073.0916 100 100 -Loop time of 7.79824 on 4 procs for 2000 steps with 1288 atoms + 200 0.86 -1039.0541 -1337.1351 1073.0916 100 100 + 400 1.9 -1063.5946 -1361.6756 1073.0916 100 100 + 600 2.8 -1074.9626 -1373.0436 1073.0916 100 100 + 800 3.6 -1081.7626 -1379.8436 1073.0916 100 100 + 1000 4.3 -1078.0299 -1376.1109 1073.0916 100 100 + 1200 5.1 -1084.8934 -1382.9744 1073.0916 100 100 + 1400 5.8 -1082.8007 -1380.8817 1073.0916 100 100 + 1600 6.5 -1091.2229 -1389.3039 1073.0916 100 100 + 1800 7.3 -1089.9946 -1388.0756 1073.0916 100 100 + 2000 9.2 -1090.382 -1388.463 1073.0916 100 100 +Loop time of 9.23867 on 4 procs for 2000 steps with 1288 atoms -Pair time (%) = 4.18298 (53.6401) -Neigh time (%) = 1.79092 (22.9656) -Comm time (%) = 0.628929 (8.06501) -Outpt time (%) = 0.00293517 (0.0376389) -Other time (%) = 1.19248 (15.2916) +Pair time (%) = 4.21545 (45.6283) +Neigh time (%) = 1.89472 (20.5086) +Comm time (%) = 1.49009 (16.1288) +Outpt time (%) = 0.00285673 (0.0309215) +Other time (%) = 1.63556 (17.7034) Nlocal: 322 ave 348 max 291 min Histogram: 1 0 1 0 0 0 0 0 0 2 @@ -57,33 +57,33 @@ Setting up run ... Memory usage per processor = 25.6115 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -1090.382 -1388.463 1073.0916 100 100 - 100 0.45 -1087.5927 -1390.2846 1075.454 101.54684 100.25977 - 200 0.89 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105 + 100 0.42 -1087.5927 -1390.2846 1075.454 101.54684 100.25977 + 200 0.85 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105 300 1.3 -1076.5286 -1384.5736 1077.5462 103.3427 100.56974 400 1.8 -1078.3503 -1388.7033 1083.8991 104.11699 101.14862 - 500 2.2 -1074.2004 -1390.3057 1091.383 106.04678 101.81783 - 600 3.8 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902 - 700 4.2 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686 - 800 4.7 -1062.4651 -1386.6034 1110.624 108.74168 103.56901 - 900 5.2 -1054.767 -1378.04 1119.5121 108.45141 104.35038 - 1000 5.9 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054 - 1100 6.5 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222 - 1200 6.9 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141 - 1300 7.4 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474 - 1400 7.8 -1047.5028 -1377.2009 1162.231 110.60686 108.11974 - 1500 8.3 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288 - 1600 8.7 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773 - 1700 9.2 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132 - 1800 9.7 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393 - 1900 10 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596 - 2000 11 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 -Loop time of 10.5797 on 4 procs for 2000 steps with 1288 atoms + 500 2.5 -1074.2004 -1390.3057 1091.383 106.04678 101.81783 + 600 2.9 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902 + 700 3.3 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686 + 800 3.8 -1062.4651 -1386.6034 1110.624 108.74168 103.56901 + 900 4.2 -1054.767 -1378.04 1119.5121 108.45141 104.35038 + 1000 4.6 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054 + 1100 5.1 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222 + 1200 5.5 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141 + 1300 5.9 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474 + 1400 6.4 -1047.5028 -1377.2009 1162.231 110.60686 108.11974 + 1500 6.8 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288 + 1600 7.3 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773 + 1700 7.7 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132 + 1800 8.1 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393 + 1900 8.6 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596 + 2000 9 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 +Loop time of 9.02213 on 4 procs for 2000 steps with 1288 atoms -Pair time (%) = 4.28553 (40.5071) -Neigh time (%) = 1.89029 (17.8671) -Comm time (%) = 1.0431 (9.85941) -Outpt time (%) = 0.0105612 (0.0998255) -Other time (%) = 3.35022 (31.6665) +Pair time (%) = 4.26611 (47.2849) +Neigh time (%) = 1.90024 (21.062) +Comm time (%) = 0.661011 (7.32655) +Outpt time (%) = 0.0110732 (0.122733) +Other time (%) = 2.1837 (24.2038) Nlocal: 322 ave 342 max 299 min Histogram: 1 0 1 0 0 0 0 0 0 2 @@ -102,13 +102,13 @@ Setting up run ... Memory usage per processor = 25.6115 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 2000 0 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394 - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.6116e-11 + ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.6116e-11 + ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.6116e-11 + ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.6116e-11 + ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.61161e-11 ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 @@ -126,13 +126,13 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06 - ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.10053e-14 + ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.10053e-14 + ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.10053e-14 + ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 - ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.10053e-14 + ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 9.13519e-14 ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07 @@ -166,98 +166,98 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083 -terminate called after throwing an instance of 'ATC::ATC_Error' terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error' terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:11201] *** Process received signal *** +terminate called after throwing an instance of 'ATC::ATC_Error' +[pharsalus:34283] *** Process received signal *** +[pharsalus:34283] Signal: Aborted (6) +[pharsalus:34283] Signal code: (-6) +[pharsalus:34281] *** Process received signal *** +[pharsalus:34282] *** Process received signal *** +[pharsalus:34282] Signal: Aborted (6) +[pharsalus:34282] Signal code: (-6) ATC: P2, ERROR: CG solve did not converge, iterations: 4 residual: -nan ATC: P3, ERROR: CG solve did not converge, iterations: 4 residual: -nan ATC: P1, ERROR: CG solve did not converge, iterations: 4 residual: -nan ATC: P0, ERROR: CG solve did not converge, iterations: 4 residual: -nan -[pharsalus:11198] *** Process received signal *** -[pharsalus:11198] Signal: Aborted (6) -[pharsalus:11198] Signal code: (-6) -[pharsalus:11199] *** Process received signal *** -[pharsalus:11199] Signal: Aborted (6) -[pharsalus:11199] Signal code: (-6) -[pharsalus:11201] Signal: Aborted (6) -[pharsalus:11201] Signal code: (-6) +[pharsalus:34281] Signal: Aborted (6) +[pharsalus:34281] Signal code: (-6) ATC::ATC_Error' -[pharsalus:11200] *** Process received signal *** -[pharsalus:11200] Signal: Aborted (6) -[pharsalus:11200] Signal code: (-6) -[pharsalus:11201] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:11201] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:11201] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:11201] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:11201] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:11201] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:11201] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:11201] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68d05b] -[pharsalus:11201] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4366] -[pharsalus:11201] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa530d0] -[pharsalus:11201] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa220a6] -[pharsalus:11201] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x797eb3] -[pharsalus:11201] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x795977] -[pharsalus:11201] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:11201] [14] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:11201] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:11201] [16] ../../../lmp_openmpi() [0x538069] -[pharsalus:11201] *** End of error message *** -[pharsalus:11198] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:11198] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:11198] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:11198] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:11198] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:11198] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:11198] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:11198] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68d05b] -[pharsalus:11198] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4366] -[pharsalus:11198] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa530d0] -[pharsalus:11198] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa220a6] -[pharsalus:11198] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x797eb3] -[pharsalus:11198] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x795977] -[pharsalus:11198] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:11198] [14] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:11198] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:11198] [16] ../../../lmp_openmpi() [0x538069] -[pharsalus:11198] *** End of error message *** -[pharsalus:11199] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:11199] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:11199] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:11199] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:11199] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:11199] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:11199] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:11199] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68d05b] -[pharsalus:11199] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4366] -[pharsalus:11199] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa530d0] -[pharsalus:11199] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa220a6] -[pharsalus:11199] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x797eb3] -[pharsalus:11199] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x795977] -[pharsalus:11199] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:11199] [14] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:11199] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:11199] [16] ../../../lmp_openmpi() [0x538069] -[pharsalus:11199] *** End of error message *** -[pharsalus:11200] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:11200] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:11200] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:11200] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:11200] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:11200] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:11200] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:11200] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68d05b] -[pharsalus:11200] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4366] -[pharsalus:11200] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa530d0] -[pharsalus:11200] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa220a6] -[pharsalus:11200] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x797eb3] -[pharsalus:11200] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x795977] -[pharsalus:11200] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:11200] [14] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:11200] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:11200] [16] ../../../lmp_openmpi() [0x538069] -[pharsalus:11200] *** End of error message *** +[pharsalus:34280] *** Process received signal *** +[pharsalus:34280] Signal: Aborted (6) +[pharsalus:34280] Signal code: (-6) +[pharsalus:34283] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:34282] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:34282] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:34282] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:34282] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:34282] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:34282] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:34282] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:34282] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] +[pharsalus:34282] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] +[pharsalus:34282] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] +[pharsalus:34282] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] +[pharsalus:34282] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] +[pharsalus:34282] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] +[pharsalus:34282] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:34282] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:34282] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:34282] [16] ../../../lmp_openmpi() [0x53a009] +[pharsalus:34282] *** End of error message *** +[pharsalus:34283] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:34283] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:34283] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:34283] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:34283] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:34283] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:34283] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] +[pharsalus:34283] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] +[pharsalus:34283] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] +[pharsalus:34283] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] +[pharsalus:34283] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] +[pharsalus:34283] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] +[pharsalus:34283] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:34283] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:34283] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:34283] [16] ../../../lmp_openmpi() [0x53a009] +[pharsalus:34283] *** End of error message *** +[pharsalus:34281] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:34281] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:34281] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:34281] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:34281] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:34281] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:34281] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:34281] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] +[pharsalus:34281] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] +[pharsalus:34281] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] +[pharsalus:34281] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] +[pharsalus:34281] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] +[pharsalus:34281] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] +[pharsalus:34281] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:34281] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:34281] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:34281] [16] ../../../lmp_openmpi() [0x53a009] +[pharsalus:34281] *** End of error message *** +[pharsalus:34280] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:34280] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:34280] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:34280] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:34280] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:34280] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:34280] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:34280] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC11end_of_stepEv+0xb0) [0x6945c0] +[pharsalus:34280] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify11end_of_stepEv+0x79) [0x7ccc59] +[pharsalus:34280] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x37e) [0xa67a2e] +[pharsalus:34280] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa36906] +[pharsalus:34280] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7a06c3] +[pharsalus:34280] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x79e187] +[pharsalus:34280] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:34280] [14] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:34280] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:34280] [16] ../../../lmp_openmpi() [0x53a009] +[pharsalus:34280] *** End of error message *** -------------------------------------------------------------------------- -mpirun noticed that process rank 2 with PID 11200 on node pharsalus exited on signal 6 (Aborted). +mpirun noticed that process rank 1 with PID 34281 on node pharsalus exited on signal 6 (Aborted). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/fluids/concentration.screen b/examples/USER/atc/fluids/concentration.screen index bec86cfd18..53d7e11cc1 100644 --- a/examples/USER/atc/fluids/concentration.screen +++ b/examples/USER/atc/fluids/concentration.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style full # charge ### NOTE p p p is required for both lammps & atc since periodic images are employed in ExtrinsicModelElectrostatic::correct_electrostatic_forces diff --git a/examples/USER/atc/fluids/conducting_interface.screen b/examples/USER/atc/fluids/conducting_interface.screen index 04b7d097aa..27b9511915 100644 --- a/examples/USER/atc/fluids/conducting_interface.screen +++ b/examples/USER/atc/fluids/conducting_interface.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style full ########### BEGIN PARAMETERS #################################### diff --git a/examples/USER/atc/fluids/dielectric_interface.screen b/examples/USER/atc/fluids/dielectric_interface.screen index 43f5dd05d6..b4d3d68df6 100644 --- a/examples/USER/atc/fluids/dielectric_interface.screen +++ b/examples/USER/atc/fluids/dielectric_interface.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style full ########### BEGIN PARAMETERS #################################### diff --git a/examples/USER/atc/fluids/double_layer.screen b/examples/USER/atc/fluids/double_layer.screen index b28c2cb036..319e6e8f6c 100644 --- a/examples/USER/atc/fluids/double_layer.screen +++ b/examples/USER/atc/fluids/double_layer.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style full @@ -178,14 +178,14 @@ Step E_pair E_mol TotEng Press fluidT 800 -9250.72 0 -9226.768 -55686.507 294.64934 900 -9251.0634 0 -9227.1621 -55774.601 292.41664 1000 -9250.8046 0 -9227.0389 -55778.639 286.45437 -Loop time of 33.335 on 4 procs for 1000 steps with 1982 atoms +Loop time of 33.5833 on 4 procs for 1000 steps with 1982 atoms -Pair time (%) = 6.92194 (20.7648) -Bond time (%) = 0.000487626 (0.00146281) -Neigh time (%) = 0.0395007 (0.118496) -Comm time (%) = 0.29625 (0.888707) -Outpt time (%) = 0.0683134 (0.20493) -Other time (%) = 26.0085 (78.0216) +Pair time (%) = 6.80929 (20.2758) +Bond time (%) = 0.000513554 (0.00152919) +Neigh time (%) = 0.0404075 (0.12032) +Comm time (%) = 0.282087 (0.839961) +Outpt time (%) = 0.0870072 (0.259079) +Other time (%) = 26.364 (78.5033) Nlocal: 495.5 ave 976 max 63 min Histogram: 2 0 0 0 0 0 0 0 1 1 diff --git a/examples/USER/atc/fluids/liquid_electrostatic.screen b/examples/USER/atc/fluids/liquid_electrostatic.screen index fc37ea72c4..c59566ef4d 100644 --- a/examples/USER/atc/fluids/liquid_electrostatic.screen +++ b/examples/USER/atc/fluids/liquid_electrostatic.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style full ########### BEGIN PARAMETERS #################################### @@ -110,22 +110,22 @@ Setting up run ... Memory usage per processor = 63.7188 Mbytes Step CPU TotEng KinEng 0 0 35.202587 65.819079 - 100 0.16585207 35.132776 72.573174 - 200 0.28952599 37.926061 85.105883 - 300 0.41190004 43.306749 97.61592 - 400 0.53484988 50.460579 107.44276 - 500 0.65845585 58.987352 111.76417 - 600 0.78228402 68.996097 125.58655 - 700 0.90865397 79.481129 137.54934 - 800 1.040766 89.704034 154.18784 -Loop time of 1.0408 on 4 procs for 800 steps with 192 atoms + 100 0.12199497 35.132776 72.573174 + 200 0.24206901 37.926061 85.105883 + 300 0.36120915 43.306749 97.61592 + 400 0.4793551 50.460579 107.44276 + 500 0.59811211 58.987352 111.76417 + 600 0.71824908 68.996097 125.58655 + 700 0.88337517 79.481129 137.54934 + 800 1.2641912 89.704034 154.18784 +Loop time of 1.26422 on 4 procs for 800 steps with 192 atoms -Pair time (%) = 0.0753274 (7.23747) -Bond time (%) = 0.000136554 (0.0131202) -Neigh time (%) = 0.0669109 (6.42881) -Comm time (%) = 0.0491128 (4.71877) -Outpt time (%) = 0.00378978 (0.364123) -Other time (%) = 0.84552 (81.2377) +Pair time (%) = 0.0751083 (5.94106) +Bond time (%) = 0.000122607 (0.00969818) +Neigh time (%) = 0.0713789 (5.64606) +Comm time (%) = 0.0601243 (4.75583) +Outpt time (%) = 0.00367808 (0.290936) +Other time (%) = 1.05381 (83.3564) Nlocal: 48 ave 73 max 35 min Histogram: 1 1 1 0 0 0 0 0 0 1 diff --git a/examples/USER/atc/fluids/opp_force.screen b/examples/USER/atc/fluids/opp_force.screen index ddf562eecf..a22ecdf4e9 100644 --- a/examples/USER/atc/fluids/opp_force.screen +++ b/examples/USER/atc/fluids/opp_force.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable E equal 20.0 variable nx equal 16 @@ -121,14 +121,14 @@ Step TotEng Temp Press PotEng Fn Fp 800 17805.47 15491.378 14643513 16654.08 2644.7457 -2644.7457 900 20614.308 23711.81 16239209 18851.938 218.5282 -218.5282 1000 22067.741 26242.181 17175599 20117.302 -752.00587 752.00587 -Loop time of 3.61433 on 4 procs for 1000 steps with 576 atoms +Loop time of 4.96026 on 4 procs for 1000 steps with 576 atoms -Pair time (%) = 1.42659 (39.4704) -Bond time (%) = 0.000272751 (0.00754637) -Neigh time (%) = 0.0340507 (0.942103) -Comm time (%) = 0.178986 (4.95211) -Outpt time (%) = 0.010044 (0.277895) -Other time (%) = 1.96439 (54.3499) +Pair time (%) = 1.38793 (27.9809) +Bond time (%) = 0.000217199 (0.00437879) +Neigh time (%) = 0.033968 (0.684803) +Comm time (%) = 0.29168 (5.88034) +Outpt time (%) = 0.00964534 (0.194453) +Other time (%) = 3.23682 (65.2551) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/fluids/poisson.screen b/examples/USER/atc/fluids/poisson.screen index 40f3b9f44f..542c4edd8d 100644 --- a/examples/USER/atc/fluids/poisson.screen +++ b/examples/USER/atc/fluids/poisson.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable E equal 20.0 variable nx equal 32 @@ -78,14 +78,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 0 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13 1 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13 -Loop time of 0.00848854 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00829577 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00294971 (34.7494) -Bond time (%) = 2.38419e-07 (0.00280871) +Pair time (%) = 0.00294286 (35.4742) +Bond time (%) = 4.76837e-07 (0.00574795) Neigh time (%) = 0 (0) -Comm time (%) = 0.000393808 (4.63929) -Outpt time (%) = 0.00127351 (15.0027) -Other time (%) = 0.00387126 (45.6058) +Comm time (%) = 0.00044173 (5.32476) +Outpt time (%) = 0.00104153 (12.555) +Other time (%) = 0.00386918 (46.6403) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -122,14 +122,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 1 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13 2 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13 -Loop time of 0.00795674 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00794274 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00293422 (36.8771) -Bond time (%) = 0 (0) +Pair time (%) = 0.00293833 (36.9939) +Bond time (%) = 4.76837e-07 (0.00600344) Neigh time (%) = 0 (0) -Comm time (%) = 0.000403821 (5.07521) -Outpt time (%) = 0.000873327 (10.9759) -Other time (%) = 0.00374538 (47.0717) +Comm time (%) = 0.000394285 (4.96409) +Outpt time (%) = 0.000862241 (10.8557) +Other time (%) = 0.0037474 (47.1803) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -157,14 +157,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 2 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12 3 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12 -Loop time of 0.00805825 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00815225 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00292993 (36.3593) -Bond time (%) = 2.38419e-07 (0.00295869) +Pair time (%) = 0.00293952 (36.0578) +Bond time (%) = 2.38419e-07 (0.00292458) Neigh time (%) = 0 (0) -Comm time (%) = 0.000372887 (4.62739) -Outpt time (%) = 0.000829518 (10.294) -Other time (%) = 0.00392568 (48.7163) +Comm time (%) = 0.000404 (4.95569) +Outpt time (%) = 0.000874519 (10.7273) +Other time (%) = 0.00393397 (48.2562) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -194,14 +194,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 3 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13 4 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13 -Loop time of 0.0207634 on 4 procs for 1 steps with 576 atoms +Loop time of 0.00816631 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00293261 (14.1239) -Bond time (%) = 4.76837e-07 (0.00229653) +Pair time (%) = 0.00293618 (35.9548) +Bond time (%) = 2.98023e-07 (0.00364942) Neigh time (%) = 0 (0) -Comm time (%) = 0.000381947 (1.83952) -Outpt time (%) = 0.00084269 (4.05854) -Other time (%) = 0.0166057 (79.9757) +Comm time (%) = 0.00040102 (4.91066) +Outpt time (%) = 0.000861526 (10.5497) +Other time (%) = 0.00396729 (48.5811) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -233,14 +233,14 @@ Memory usage per processor = 48.9866 Mbytes Step TotEng Temp Press PotEng Fx Fy 4 13388.811 0 12185513 13388.811 4.3291948e-09 -1.4571568e-12 5 13388.811 0 12185513 13388.811 4.3364707e-09 -1.4571568e-12 -Loop time of 0.00834298 on 4 procs for 1 steps with 576 atoms +Loop time of 0.0085628 on 4 procs for 1 steps with 576 atoms -Pair time (%) = 0.00295025 (35.3621) -Bond time (%) = 5.36442e-07 (0.00642986) +Pair time (%) = 0.00296867 (34.6694) +Bond time (%) = 5.36442e-07 (0.00626479) Neigh time (%) = 0 (0) -Comm time (%) = 0.000404477 (4.84811) -Outpt time (%) = 0.000974476 (11.6802) -Other time (%) = 0.00401324 (48.1032) +Comm time (%) = 0.000421822 (4.92621) +Outpt time (%) = 0.00109708 (12.8122) +Other time (%) = 0.00407469 (47.586) Nlocal: 144 ave 144 max 144 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/fluids/shear_flow.screen b/examples/USER/atc/fluids/shear_flow.screen index 42da485ad5..02749666fb 100644 --- a/examples/USER/atc/fluids/shear_flow.screen +++ b/examples/USER/atc/fluids/shear_flow.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -22,33 +22,33 @@ Setting up run ... Memory usage per processor = 22.1391 Mbytes Step CPU TotEng PotEng Temp 0 0 -1119.8507 -1407.9617 96.655262 - 100 0.46 -1119.83 -1407.8271 96.617057 - 200 0.92 -1119.801 -1400.4751 94.160328 - 300 2 -1119.7243 -1410.8861 97.67875 - 400 2.4 -1119.6585 -1408.2541 96.817832 - 500 2.9 -1119.6526 -1408.5674 96.92494 - 600 3.4 -1119.6342 -1408.633 96.953119 - 700 3.8 -1119.5363 -1418.9222 100.43776 - 800 4.3 -1119.436 -1415.3458 99.271609 - 900 4.8 -1119.2691 -1417.3977 100.01597 - 1000 5.3 -1119.1088 -1413.6621 98.816536 - 1100 5.8 -1118.9641 -1411.446 98.121631 - 1200 6.2 -1118.8394 -1421.816 101.64237 - 1300 6.7 -1118.7366 -1420.5197 101.242 - 1400 7.2 -1118.6053 -1425.0807 102.81614 - 1500 7.7 -1118.4749 -1425.0429 102.84719 - 1600 8.2 -1118.3705 -1423.1478 102.24647 - 1700 8.7 -1118.2462 -1423.617 102.44557 - 1800 9.2 -1118.1114 -1423.039 102.29689 - 1900 9.7 -1117.9924 -1426.4671 103.48688 - 2000 10 -1117.8331 -1428.4478 104.20478 -Loop time of 10.281 on 4 procs for 2000 steps with 1288 atoms + 100 0.45 -1119.83 -1407.8271 96.617057 + 200 0.89 -1119.801 -1400.4751 94.160328 + 300 1.4 -1119.7243 -1410.8861 97.67875 + 400 1.8 -1119.6585 -1408.2541 96.817832 + 500 2.3 -1119.6526 -1408.5674 96.92494 + 600 2.7 -1119.6342 -1408.633 96.953119 + 700 3.2 -1119.5363 -1418.9222 100.43776 + 800 3.6 -1119.436 -1415.3458 99.271609 + 900 4.1 -1119.2691 -1417.3977 100.01597 + 1000 4.6 -1119.1088 -1413.6621 98.816536 + 1100 5.1 -1118.9641 -1411.446 98.121631 + 1200 5.5 -1118.8394 -1421.816 101.64237 + 1300 6 -1118.7366 -1420.5197 101.242 + 1400 6.5 -1118.6053 -1425.0807 102.81614 + 1500 7 -1118.4749 -1425.0429 102.84719 + 1600 7.5 -1118.3705 -1423.1478 102.24647 + 1700 9.5 -1118.2462 -1423.617 102.44557 + 1800 10 -1118.1114 -1423.039 102.29689 + 1900 10 -1117.9924 -1426.4671 103.48688 + 2000 11 -1117.8331 -1428.4478 104.20478 +Loop time of 10.9724 on 4 procs for 2000 steps with 1288 atoms -Pair time (%) = 4.36755 (42.4819) -Neigh time (%) = 1.87174 (18.2059) -Comm time (%) = 1.55934 (15.1673) -Outpt time (%) = 0.00647181 (0.0629494) -Other time (%) = 2.47587 (24.082) +Pair time (%) = 4.18169 (38.1111) +Neigh time (%) = 1.87946 (17.129) +Comm time (%) = 1.92011 (17.4995) +Outpt time (%) = 0.00613421 (0.0559059) +Other time (%) = 2.98498 (27.2045) Nlocal: 322 ave 345 max 307 min Histogram: 1 1 0 1 0 0 0 0 0 1 diff --git a/examples/USER/atc/fluids/shear_no_atoms.screen b/examples/USER/atc/fluids/shear_no_atoms.screen index 9c7085ed13..c9d62c14a1 100644 --- a/examples/USER/atc/fluids/shear_no_atoms.screen +++ b/examples/USER/atc/fluids/shear_no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 1.5874 1.5874 1.5874 Created orthogonal box = (-79.3701 0 0) to (79.3701 1.5874 1.5874) 4 by 1 by 1 MPI processor grid @@ -69,13 +69,13 @@ Step Temp E_pair E_mol TotEng Press 4800 0 0 0 0 0 4900 0 0 0 0 0 5000 0 0 0 0 0 -Loop time of 7.58255 on 4 procs for 5000 steps with 0 atoms +Loop time of 5.90287 on 4 procs for 5000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00335455 (0.0442404) -Outpt time (%) = 0.0173497 (0.228811) -Other time (%) = 7.56185 (99.7269) +Comm time (%) = 0.00379241 (0.0642468) +Outpt time (%) = 0.0137936 (0.233677) +Other time (%) = 5.88528 (99.7021) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/consistency.screen b/examples/USER/atc/hardy/consistency.screen index 8c6acef8ff..0aa3d1eaaa 100644 --- a/examples/USER/atc/hardy/consistency.screen +++ b/examples/USER/atc/hardy/consistency.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic variable L equal 16 @@ -33,7 +33,7 @@ Memory usage per processor = 2.95316 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8156.16 0 -8156.16 -0.027860375 1 0 -8156.16 0 -8156.16 -0.027860375 -Loop time of 0.00696796 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.345971 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -44,11 +44,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.01703e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00637144 (91.4391) +Pair time (%) = 0.0712172 (20.5847) Neigh time (%) = 0 (0) -Comm time (%) = 0.000308394 (4.42589) +Comm time (%) = 0.119462 (34.5296) Outpt time (%) = 0 (0) -Other time (%) = 0.000288129 (4.13505) +Other time (%) = 0.155291 (44.8857) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -94,13 +94,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -8156.16 0 -0.027860375 57.84 21.69 21.69 2 -8156.16 0 -0.027860375 57.84 21.69 21.69 -Loop time of 0.0233231 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.185021 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00238651 (10.2324) +Pair time (%) = 0.021354 (11.5414) Neigh time (%) = 0 (0) -Comm time (%) = 0.00014317 (0.613858) -Outpt time (%) = 9.87649e-05 (0.423465) -Other time (%) = 0.0206946 (88.7303) +Comm time (%) = 0.0335347 (18.1248) +Outpt time (%) = 0.0146315 (7.90802) +Other time (%) = 0.115501 (62.4258) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -132,7 +132,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 -Loop time of 0.00727284 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00740463 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -143,11 +143,11 @@ Minimization stats: Final line search alpha, max atom move = 1 2.98234e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00662339 (91.0702) +Pair time (%) = 0.00668746 (90.3147) Neigh time (%) = 0 (0) -Comm time (%) = 0.000318348 (4.37722) +Comm time (%) = 0.000424922 (5.7386) Outpt time (%) = 0 (0) -Other time (%) = 0.000331104 (4.55261) +Other time (%) = 0.000292242 (3.94674) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -170,13 +170,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69 -Loop time of 0.0257035 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0397854 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00234318 (9.11616) +Pair time (%) = 0.00239652 (6.02362) Neigh time (%) = 0 (0) -Comm time (%) = 0.000141978 (0.552368) -Outpt time (%) = 0.000524282 (2.03973) -Other time (%) = 0.0226941 (88.2917) +Comm time (%) = 0.000158548 (0.398508) +Outpt time (%) = 0.00054878 (1.37935) +Other time (%) = 0.0366816 (92.1985) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -204,7 +204,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 -Loop time of 0.0075146 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00753152 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -215,11 +215,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.59136e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00662279 (88.1324) +Pair time (%) = 0.0067569 (89.7149) Neigh time (%) = 0 (0) -Comm time (%) = 0.000576019 (7.66534) +Comm time (%) = 0.00042665 (5.66486) Outpt time (%) = 0 (0) -Other time (%) = 0.000315785 (4.20229) +Other time (%) = 0.000347972 (4.62021) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -242,13 +242,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69 -Loop time of 0.0261716 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0309435 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00231564 (8.84793) +Pair time (%) = 0.00235945 (7.62504) Neigh time (%) = 0 (0) -Comm time (%) = 0.000177503 (0.678227) -Outpt time (%) = 0.000515521 (1.96977) -Other time (%) = 0.0231629 (88.5041) +Comm time (%) = 0.000203729 (0.65839) +Outpt time (%) = 0.000556469 (1.79834) +Other time (%) = 0.0278238 (89.9182) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -276,7 +276,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 -Loop time of 0.00717211 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00764149 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -287,11 +287,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.37209e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00664228 (92.6127) +Pair time (%) = 0.00678551 (88.7982) Neigh time (%) = 0 (0) -Comm time (%) = 0.000295341 (4.11791) +Comm time (%) = 0.000501156 (6.55835) Outpt time (%) = 0 (0) -Other time (%) = 0.000234485 (3.2694) +Other time (%) = 0.000354826 (4.64342) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -314,13 +314,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69 -Loop time of 0.0259736 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0316165 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.0022732 (8.75199) +Pair time (%) = 0.00237948 (7.52606) Neigh time (%) = 0 (0) -Comm time (%) = 0.000138521 (0.533316) -Outpt time (%) = 0.000501454 (1.93063) -Other time (%) = 0.0230604 (88.7841) +Comm time (%) = 0.000197828 (0.62571) +Outpt time (%) = 0.000568211 (1.7972) +Other time (%) = 0.028471 (90.051) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -348,7 +348,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 -Loop time of 0.00711405 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00747728 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -359,11 +359,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.66235e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00653666 (91.8838) +Pair time (%) = 0.00675315 (90.3155) Neigh time (%) = 0 (0) -Comm time (%) = 0.000351727 (4.94412) +Comm time (%) = 0.000380814 (5.09295) Outpt time (%) = 0 (0) -Other time (%) = 0.000225663 (3.17208) +Other time (%) = 0.000343323 (4.59154) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -386,13 +386,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69 -Loop time of 0.0247894 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0305092 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00224578 (9.05945) +Pair time (%) = 0.00238001 (7.80096) Neigh time (%) = 0 (0) -Comm time (%) = 0.000118434 (0.477763) -Outpt time (%) = 0.000524759 (2.11687) -Other time (%) = 0.0219004 (88.3459) +Comm time (%) = 0.000198066 (0.649201) +Outpt time (%) = 0.000536859 (1.75966) +Other time (%) = 0.0273943 (89.7902) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -420,7 +420,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 -Loop time of 0.00708145 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00730801 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -431,11 +431,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.31436e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.0065791 (92.9061) +Pair time (%) = 0.00667405 (91.3252) Neigh time (%) = 0 (0) -Comm time (%) = 0.00027436 (3.87435) +Comm time (%) = 0.000346482 (4.74113) Outpt time (%) = 0 (0) -Other time (%) = 0.000227988 (3.21951) +Other time (%) = 0.000287473 (3.93367) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -458,13 +458,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69 -Loop time of 0.0249755 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0300068 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00227624 (9.11388) +Pair time (%) = 0.00233924 (7.79571) Neigh time (%) = 0 (0) -Comm time (%) = 0.000126183 (0.505226) -Outpt time (%) = 0.000506043 (2.02616) -Other time (%) = 0.0220671 (88.3547) +Comm time (%) = 0.000149906 (0.499572) +Outpt time (%) = 0.000560701 (1.86858) +Other time (%) = 0.026957 (89.8361) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -492,7 +492,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 -Loop time of 0.00717849 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00763923 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -503,11 +503,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.52208e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00664055 (92.5063) +Pair time (%) = 0.00685292 (89.707) Neigh time (%) = 0 (0) -Comm time (%) = 0.000303626 (4.22967) +Comm time (%) = 0.000446796 (5.84871) Outpt time (%) = 0 (0) -Other time (%) = 0.000234306 (3.264) +Other time (%) = 0.000339508 (4.44427) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -530,13 +530,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69 -Loop time of 0.0250416 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0303047 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00230002 (9.1848) +Pair time (%) = 0.0023365 (7.71004) Neigh time (%) = 0 (0) -Comm time (%) = 0.000139475 (0.556972) -Outpt time (%) = 0.000503659 (2.01129) -Other time (%) = 0.0220985 (88.2469) +Comm time (%) = 0.000154793 (0.51079) +Outpt time (%) = 0.000545204 (1.79907) +Other time (%) = 0.0272682 (89.9801) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -564,7 +564,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 14 -8155.467 0 -9531.6689 58.246097 21.69 21.69 15 -8155.467 0 -9531.6689 58.246097 21.69 21.69 -Loop time of 0.00722677 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00738329 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -575,11 +575,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.54584e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00668418 (92.4921) +Pair time (%) = 0.00675869 (91.5404) Neigh time (%) = 0 (0) -Comm time (%) = 0.000296295 (4.09996) +Comm time (%) = 0.000344217 (4.66211) Outpt time (%) = 0 (0) -Other time (%) = 0.000246286 (3.40798) +Other time (%) = 0.00028038 (3.7975) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -602,13 +602,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 15 -8155.467 0 -9531.6689 58.246097 21.69 21.69 16 -8155.467 0 -9531.6689 58.246097 21.69 21.69 -Loop time of 0.0255631 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.045202 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00230122 (9.00211) +Pair time (%) = 0.00490499 (10.8513) Neigh time (%) = 0 (0) -Comm time (%) = 0.000134051 (0.524393) -Outpt time (%) = 0.000522494 (2.04394) -Other time (%) = 0.0226053 (88.4295) +Comm time (%) = 0.00767916 (16.9885) +Outpt time (%) = 0.00056076 (1.24057) +Other time (%) = 0.0320571 (70.9196) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -636,7 +636,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 16 -8155.2553 0 -10867.404 58.304343 21.69 21.69 17 -8155.2553 0 -10867.404 58.304343 21.69 21.69 -Loop time of 0.00715876 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00749183 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -647,11 +647,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.39728e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00665361 (92.9436) +Pair time (%) = 0.00681323 (90.9421) Neigh time (%) = 0 (0) -Comm time (%) = 0.000285268 (3.98488) +Comm time (%) = 0.000368357 (4.91678) Outpt time (%) = 0 (0) -Other time (%) = 0.000219882 (3.0715) +Other time (%) = 0.000310242 (4.14108) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -674,13 +674,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 17 -8155.2553 0 -10867.404 58.304343 21.69 21.69 18 -8155.2553 0 -10867.404 58.304343 21.69 21.69 -Loop time of 0.0250992 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0309966 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00226486 (9.02362) +Pair time (%) = 0.0023635 (7.62503) Neigh time (%) = 0 (0) -Comm time (%) = 0.000118792 (0.47329) -Outpt time (%) = 0.000547945 (2.18312) -Other time (%) = 0.0221676 (88.32) +Comm time (%) = 0.000177324 (0.572075) +Outpt time (%) = 0.000564754 (1.82199) +Other time (%) = 0.027891 (89.9809) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -708,7 +708,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 18 -8155.0156 0 -12196.682 58.362647 21.69 21.69 19 -8155.0156 0 -12196.682 58.362647 21.69 21.69 -Loop time of 0.0075621 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00750268 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -719,11 +719,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.13116e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00667149 (88.2227) +Pair time (%) = 0.00682139 (90.9195) Neigh time (%) = 0 (0) -Comm time (%) = 0.000599205 (7.9238) +Comm time (%) = 0.000374973 (4.99785) Outpt time (%) = 0 (0) -Other time (%) = 0.000291407 (3.85352) +Other time (%) = 0.000306308 (4.08265) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -746,13 +746,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 19 -8155.0156 0 -12196.682 58.362647 21.69 21.69 20 -8155.0156 0 -12196.682 58.362647 21.69 21.69 -Loop time of 0.0248332 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0300956 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00226468 (9.11956) +Pair time (%) = 0.00236124 (7.8458) Neigh time (%) = 0 (0) -Comm time (%) = 0.000156224 (0.629092) -Outpt time (%) = 0.000511289 (2.05889) -Other time (%) = 0.021901 (88.1925) +Comm time (%) = 0.000235558 (0.782698) +Outpt time (%) = 0.000560939 (1.86386) +Other time (%) = 0.0269378 (89.5076) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -780,7 +780,7 @@ Memory usage per processor = 24.3939 Mbytes Step PotEng KinEng Press Lx Ly Lz 20 -8154.7478 0 -13519.498 58.42101 21.69 21.69 21 -8154.7478 0 -13519.498 58.42101 21.69 21.69 -Loop time of 0.00733399 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.00756645 on 4 procs for 1 steps with 2304 atoms Minimization stats: Stopping criterion = energy tolerance @@ -791,11 +791,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.77318e-14 Iterations, force evaluations = 1 2 -Pair time (%) = 0.00667453 (91.0081) +Pair time (%) = 0.00685388 (90.5825) Neigh time (%) = 0 (0) -Comm time (%) = 0.000404775 (5.51916) +Comm time (%) = 0.000368953 (4.87617) Outpt time (%) = 0 (0) -Other time (%) = 0.000254691 (3.47274) +Other time (%) = 0.000343621 (4.54137) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -818,13 +818,13 @@ Memory usage per processor = 23.4019 Mbytes Step PotEng KinEng Press Lx Ly Lz 21 -8154.7478 0 -13519.498 58.42101 21.69 21.69 22 -8154.7478 0 -13519.498 58.42101 21.69 21.69 -Loop time of 0.0251675 on 4 procs for 1 steps with 2304 atoms +Loop time of 0.0308242 on 4 procs for 1 steps with 2304 atoms -Pair time (%) = 0.00228101 (9.06333) +Pair time (%) = 0.00239074 (7.75606) Neigh time (%) = 0 (0) -Comm time (%) = 0.000118852 (0.472243) -Outpt time (%) = 0.000566065 (2.24919) -Other time (%) = 0.0222015 (88.2152) +Comm time (%) = 0.000162125 (0.525966) +Outpt time (%) = 0.000615835 (1.9979) +Other time (%) = 0.0276555 (89.7201) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eam_kernel_convergence.screen b/examples/USER/atc/hardy/eam_kernel_convergence.screen index 45330df6a1..e96fc8e80f 100644 --- a/examples/USER/atc/hardy/eam_kernel_convergence.screen +++ b/examples/USER/atc/hardy/eam_kernel_convergence.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) log eam_kernel_convergence.log units metal dimension 3 @@ -69,13 +69,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 0 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0342778 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0395501 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00653327 (19.0598) +Pair time (%) = 0.006603 (16.6953) Neigh time (%) = 0 (0) -Comm time (%) = 0.000319421 (0.931861) -Outpt time (%) = 0.000125468 (0.366032) -Other time (%) = 0.0272996 (79.6423) +Comm time (%) = 0.000421107 (1.06474) +Outpt time (%) = 0.000159979 (0.404496) +Other time (%) = 0.032366 (81.8355) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -109,13 +109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0416219 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0474406 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00654298 (15.72) +Pair time (%) = 0.00669873 (14.1202) Neigh time (%) = 0 (0) -Comm time (%) = 0.000368237 (0.88472) -Outpt time (%) = 0.000315785 (0.7587) -Other time (%) = 0.0343949 (82.6365) +Comm time (%) = 0.000473261 (0.997586) +Outpt time (%) = 0.000411451 (0.867297) +Other time (%) = 0.0398571 (84.0149) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -149,13 +149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0403978 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0501975 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0064925 (16.0714) +Pair time (%) = 0.00661498 (13.1779) Neigh time (%) = 0 (0) -Comm time (%) = 0.000322223 (0.797625) -Outpt time (%) = 0.000285208 (0.706) -Other time (%) = 0.0332978 (82.425) +Comm time (%) = 0.000387311 (0.771574) +Outpt time (%) = 0.000298738 (0.595126) +Other time (%) = 0.0428965 (85.4554) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -189,13 +189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0579557 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0477923 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00646949 (11.1628) +Pair time (%) = 0.00657451 (13.7564) Neigh time (%) = 0 (0) -Comm time (%) = 0.000306845 (0.529447) -Outpt time (%) = 0.000309765 (0.534486) -Other time (%) = 0.0508696 (87.7733) +Comm time (%) = 0.000369549 (0.77324) +Outpt time (%) = 0.000283778 (0.593773) +Other time (%) = 0.0405644 (84.8765) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -229,13 +229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.040157 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0485635 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00646448 (16.098) +Pair time (%) = 0.00662422 (13.6403) Neigh time (%) = 0 (0) -Comm time (%) = 0.000305712 (0.761292) -Outpt time (%) = 0.000287592 (0.71617) -Other time (%) = 0.0330992 (82.4245) +Comm time (%) = 0.00042361 (0.87228) +Outpt time (%) = 0.000283718 (0.58422) +Other time (%) = 0.041232 (84.9032) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -269,13 +269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.107071 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0494186 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00646526 (6.0383) +Pair time (%) = 0.00657856 (13.3119) Neigh time (%) = 0 (0) -Comm time (%) = 0.000338197 (0.315863) -Outpt time (%) = 0.0201743 (18.8421) -Other time (%) = 0.080093 (74.8038) +Comm time (%) = 0.000388324 (0.785785) +Outpt time (%) = 0.000302553 (0.612225) +Other time (%) = 0.0421492 (85.2901) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -309,13 +309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.109848 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0507774 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0115607 (10.5243) +Pair time (%) = 0.00664049 (13.0776) Neigh time (%) = 0 (0) -Comm time (%) = 0.0136432 (12.4201) -Outpt time (%) = 0.000353754 (0.32204) -Other time (%) = 0.08429 (76.7335) +Comm time (%) = 0.000502288 (0.989196) +Outpt time (%) = 0.000306845 (0.604293) +Other time (%) = 0.0433278 (85.3289) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -349,13 +349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0536103 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0488118 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00679052 (12.6664) +Pair time (%) = 0.00664699 (13.6176) Neigh time (%) = 0 (0) -Comm time (%) = 0.000546455 (1.01931) -Outpt time (%) = 0.00030452 (0.568025) -Other time (%) = 0.0459688 (85.7462) +Comm time (%) = 0.000445426 (0.912537) +Outpt time (%) = 0.000272036 (0.557315) +Other time (%) = 0.0414473 (84.9126) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -389,13 +389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0531153 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0484525 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673854 (12.6866) +Pair time (%) = 0.00658947 (13.5999) Neigh time (%) = 0 (0) -Comm time (%) = 0.000494242 (0.930507) -Outpt time (%) = 0.000301242 (0.567147) -Other time (%) = 0.0455813 (85.8157) +Comm time (%) = 0.000446022 (0.920534) +Outpt time (%) = 0.000260472 (0.537583) +Other time (%) = 0.0411565 (84.942) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -429,13 +429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0525225 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0495487 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672483 (12.8037) +Pair time (%) = 0.00662756 (13.3758) Neigh time (%) = 0 (0) -Comm time (%) = 0.000424802 (0.808801) -Outpt time (%) = 0.000283003 (0.538822) -Other time (%) = 0.0450898 (85.8487) +Comm time (%) = 0.000498533 (1.00615) +Outpt time (%) = 0.000290215 (0.585716) +Other time (%) = 0.0421324 (85.0323) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -469,13 +469,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0515316 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.046988 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00668168 (12.9662) +Pair time (%) = 0.00662333 (14.0958) Neigh time (%) = 0 (0) -Comm time (%) = 0.00045234 (0.877792) -Outpt time (%) = 0.000285804 (0.55462) -Other time (%) = 0.0441117 (85.6014) +Comm time (%) = 0.000433624 (0.922839) +Outpt time (%) = 0.000315726 (0.671928) +Other time (%) = 0.0396153 (84.3094) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -509,13 +509,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0509657 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.046703 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00668919 (13.1249) +Pair time (%) = 0.00661439 (14.1626) Neigh time (%) = 0 (0) -Comm time (%) = 0.000433743 (0.851048) -Outpt time (%) = 0.000280917 (0.551187) -Other time (%) = 0.0435619 (85.4729) +Comm time (%) = 0.000460207 (0.985391) +Outpt time (%) = 0.000275671 (0.590265) +Other time (%) = 0.0393528 (84.2617) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -549,13 +549,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0542607 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0472049 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672674 (12.3971) +Pair time (%) = 0.00660223 (13.9863) Neigh time (%) = 0 (0) -Comm time (%) = 0.000524879 (0.967327) -Outpt time (%) = 0.000289738 (0.533974) -Other time (%) = 0.0467194 (86.1016) +Comm time (%) = 0.000453651 (0.961026) +Outpt time (%) = 0.000278175 (0.589293) +Other time (%) = 0.0398708 (84.4633) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -589,13 +589,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0513233 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0469932 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00666142 (12.9793) +Pair time (%) = 0.00659144 (14.0264) Neigh time (%) = 0 (0) -Comm time (%) = 0.00047034 (0.916426) -Outpt time (%) = 0.000293016 (0.570923) -Other time (%) = 0.0438985 (85.5333) +Comm time (%) = 0.000462472 (0.984126) +Outpt time (%) = 0.000255942 (0.544637) +Other time (%) = 0.0396833 (84.4449) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -629,13 +629,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0516171 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0473867 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00669897 (12.9782) +Pair time (%) = 0.00673616 (14.2153) Neigh time (%) = 0 (0) -Comm time (%) = 0.000437319 (0.847236) -Outpt time (%) = 0.00031966 (0.61929) -Other time (%) = 0.0441612 (85.5553) +Comm time (%) = 0.000516236 (1.08941) +Outpt time (%) = 0.000288606 (0.609044) +Other time (%) = 0.0398457 (84.0863) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -669,13 +669,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0542113 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.047845 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00694597 (12.8128) +Pair time (%) = 0.0067153 (14.0355) Neigh time (%) = 0 (0) -Comm time (%) = 0.00050813 (0.937314) -Outpt time (%) = 0.000286698 (0.528854) -Other time (%) = 0.0464705 (85.7211) +Comm time (%) = 0.00045681 (0.95477) +Outpt time (%) = 0.000284612 (0.594863) +Other time (%) = 0.0403883 (84.4148) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -709,13 +709,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.051522 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0480892 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00665128 (12.9096) +Pair time (%) = 0.00688326 (14.3135) Neigh time (%) = 0 (0) -Comm time (%) = 0.000444531 (0.8628) -Outpt time (%) = 0.000293791 (0.570225) -Other time (%) = 0.0441324 (85.6574) +Comm time (%) = 0.000514805 (1.07052) +Outpt time (%) = 0.000281215 (0.584777) +Other time (%) = 0.0404099 (84.0312) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -749,13 +749,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0522368 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0475456 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00667179 (12.7722) +Pair time (%) = 0.00672293 (14.14) Neigh time (%) = 0 (0) -Comm time (%) = 0.000518024 (0.991684) -Outpt time (%) = 0.000284255 (0.544165) -Other time (%) = 0.0447627 (85.692) +Comm time (%) = 0.000507295 (1.06697) +Outpt time (%) = 0.000262737 (0.552601) +Other time (%) = 0.0400526 (84.2405) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -789,13 +789,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0532172 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0468457 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0067389 (12.663) +Pair time (%) = 0.00657803 (14.0419) Neigh time (%) = 0 (0) -Comm time (%) = 0.000517607 (0.972631) -Outpt time (%) = 0.000307024 (0.576926) -Other time (%) = 0.0456536 (85.7874) +Comm time (%) = 0.000366211 (0.781738) +Outpt time (%) = 0.000246942 (0.527139) +Other time (%) = 0.0396546 (84.6492) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -829,13 +829,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0531712 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0474598 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00677723 (12.746) +Pair time (%) = 0.00658852 (13.8823) Neigh time (%) = 0 (0) -Comm time (%) = 0.000525296 (0.987932) -Outpt time (%) = 0.000303268 (0.570362) -Other time (%) = 0.0455654 (85.6957) +Comm time (%) = 0.000380397 (0.801514) +Outpt time (%) = 0.000263512 (0.555233) +Other time (%) = 0.0402274 (84.7609) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -869,13 +869,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0525911 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.047832 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00675875 (12.8515) +Pair time (%) = 0.00656044 (13.7156) Neigh time (%) = 0 (0) -Comm time (%) = 0.000465035 (0.884248) -Outpt time (%) = 0.000300825 (0.572007) -Other time (%) = 0.0450665 (85.6922) +Comm time (%) = 0.000381708 (0.798018) +Outpt time (%) = 0.000262201 (0.54817) +Other time (%) = 0.0406277 (84.9382) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -909,13 +909,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0517317 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0481368 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00676227 (13.0718) +Pair time (%) = 0.00660634 (13.7241) Neigh time (%) = 0 (0) -Comm time (%) = 0.000452936 (0.875548) -Outpt time (%) = 0.000299215 (0.578398) -Other time (%) = 0.0442173 (85.4743) +Comm time (%) = 0.000432968 (0.899453) +Outpt time (%) = 0.000268459 (0.5577) +Other time (%) = 0.0408291 (84.8188) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -949,13 +949,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0525408 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0483947 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00676578 (12.8772) +Pair time (%) = 0.00670546 (13.8558) Neigh time (%) = 0 (0) -Comm time (%) = 0.000448883 (0.854351) -Outpt time (%) = 0.00030905 (0.58821) -Other time (%) = 0.0450171 (85.6802) +Comm time (%) = 0.000418246 (0.864239) +Outpt time (%) = 0.000289202 (0.59759) +Other time (%) = 0.0409818 (84.6824) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -989,13 +989,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0523868 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.048525 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00670576 (12.8005) +Pair time (%) = 0.00672925 (13.8676) Neigh time (%) = 0 (0) -Comm time (%) = 0.000479281 (0.914889) -Outpt time (%) = 0.000286222 (0.546362) -Other time (%) = 0.0449155 (85.7383) +Comm time (%) = 0.000537395 (1.10746) +Outpt time (%) = 0.000332832 (0.685899) +Other time (%) = 0.0409255 (84.339) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1029,13 +1029,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0517987 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0491625 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00666398 (12.8651) +Pair time (%) = 0.00673848 (13.7066) Neigh time (%) = 0 (0) -Comm time (%) = 0.000427008 (0.82436) -Outpt time (%) = 0.000301003 (0.581102) -Other time (%) = 0.0444067 (85.7294) +Comm time (%) = 0.000423014 (0.860441) +Outpt time (%) = 0.0003075 (0.625477) +Other time (%) = 0.0416935 (84.8075) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1069,13 +1069,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0524028 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.050602 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00668472 (12.7564) +Pair time (%) = 0.00693566 (13.7063) Neigh time (%) = 0 (0) -Comm time (%) = 0.000439703 (0.839084) -Outpt time (%) = 0.000295281 (0.563484) -Other time (%) = 0.0449831 (85.841) +Comm time (%) = 0.00064075 (1.26625) +Outpt time (%) = 0.000337481 (0.666933) +Other time (%) = 0.0426881 (84.3605) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1109,13 +1109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0533947 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0488909 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00671202 (12.5706) +Pair time (%) = 0.00658703 (13.4729) Neigh time (%) = 0 (0) -Comm time (%) = 0.000465155 (0.871162) -Outpt time (%) = 0.000274956 (0.51495) -Other time (%) = 0.0459426 (86.0433) +Comm time (%) = 0.000392079 (0.801947) +Outpt time (%) = 0.000308514 (0.631024) +Other time (%) = 0.0416033 (85.0941) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1149,13 +1149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0530878 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0485175 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00666773 (12.5598) +Pair time (%) = 0.00672925 (13.8697) Neigh time (%) = 0 (0) -Comm time (%) = 0.000420272 (0.791655) -Outpt time (%) = 0.000286758 (0.540158) -Other time (%) = 0.0457131 (86.1084) +Comm time (%) = 0.000529468 (1.09129) +Outpt time (%) = 0.000296474 (0.611066) +Other time (%) = 0.0409623 (84.4279) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1189,13 +1189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0538047 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0485406 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00689572 (12.8162) +Pair time (%) = 0.00664878 (13.6974) Neigh time (%) = 0 (0) -Comm time (%) = 0.000648558 (1.20539) -Outpt time (%) = 0.00030297 (0.563093) -Other time (%) = 0.0459574 (85.4153) +Comm time (%) = 0.00044179 (0.910145) +Outpt time (%) = 0.000311732 (0.642209) +Other time (%) = 0.0411383 (84.7503) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1229,13 +1229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0524209 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0497741 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00671673 (12.8131) +Pair time (%) = 0.00671172 (13.4844) Neigh time (%) = 0 (0) -Comm time (%) = 0.000565231 (1.07826) -Outpt time (%) = 0.000304222 (0.580346) -Other time (%) = 0.0448347 (85.5283) +Comm time (%) = 0.000448585 (0.901242) +Outpt time (%) = 0.000309229 (0.621265) +Other time (%) = 0.0423045 (84.9931) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1269,13 +1269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0520722 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.049176 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00670779 (12.8817) +Pair time (%) = 0.00669396 (13.6122) Neigh time (%) = 0 (0) -Comm time (%) = 0.000475287 (0.912747) -Outpt time (%) = 0.000296533 (0.569465) -Other time (%) = 0.0445926 (85.6361) +Comm time (%) = 0.000425577 (0.865416) +Outpt time (%) = 0.000320971 (0.652698) +Other time (%) = 0.0417355 (84.8696) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1309,13 +1309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0531518 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0506071 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00663346 (12.4802) +Pair time (%) = 0.00670218 (13.2436) Neigh time (%) = 0 (0) -Comm time (%) = 0.000464439 (0.873798) -Outpt time (%) = 0.000292063 (0.549488) -Other time (%) = 0.0457618 (86.0965) +Comm time (%) = 0.0004825 (0.953423) +Outpt time (%) = 0.000298023 (0.588896) +Other time (%) = 0.0431244 (85.2141) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1349,13 +1349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0529348 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.05039 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00663322 (12.5309) +Pair time (%) = 0.00664127 (13.1797) Neigh time (%) = 0 (0) -Comm time (%) = 0.000506818 (0.957439) -Outpt time (%) = 0.000285506 (0.539355) -Other time (%) = 0.0455092 (85.9723) +Comm time (%) = 0.000446975 (0.887032) +Outpt time (%) = 0.000318825 (0.632715) +Other time (%) = 0.0429829 (85.3005) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1389,13 +1389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0545843 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0493942 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672096 (12.313) +Pair time (%) = 0.00657576 (13.3128) Neigh time (%) = 0 (0) -Comm time (%) = 0.000516653 (0.946524) -Outpt time (%) = 0.000343502 (0.629305) -Other time (%) = 0.0470031 (86.1112) +Comm time (%) = 0.00037092 (0.750938) +Outpt time (%) = 0.000306726 (0.620975) +Other time (%) = 0.0421408 (85.3153) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1429,13 +1429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0529457 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0496204 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672621 (12.704) +Pair time (%) = 0.00668854 (13.4794) Neigh time (%) = 0 (0) -Comm time (%) = 0.000473797 (0.894873) -Outpt time (%) = 0.00031805 (0.60071) -Other time (%) = 0.0454277 (85.8005) +Comm time (%) = 0.000457525 (0.92205) +Outpt time (%) = 0.000322819 (0.650576) +Other time (%) = 0.0421516 (84.948) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1469,13 +1469,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0540757 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.207456 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00674355 (12.4706) +Pair time (%) = 0.046747 (22.5334) Neigh time (%) = 0 (0) -Comm time (%) = 0.00052762 (0.975707) -Outpt time (%) = 0.000296056 (0.547485) -Other time (%) = 0.0465085 (86.0062) +Comm time (%) = 0.0208657 (10.0579) +Outpt time (%) = 0.000226021 (0.108949) +Other time (%) = 0.139618 (67.2998) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1509,13 +1509,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0555375 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.280093 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00672251 (12.1044) +Pair time (%) = 0.0543582 (19.4072) Neigh time (%) = 0 (0) -Comm time (%) = 0.000458896 (0.826281) -Outpt time (%) = 0.000315011 (0.567203) -Other time (%) = 0.0480411 (86.5021) +Comm time (%) = 0.0733205 (26.1772) +Outpt time (%) = 0.0481269 (17.1825) +Other time (%) = 0.104288 (37.2332) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1549,13 +1549,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0551567 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0532775 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00674152 (12.2225) +Pair time (%) = 0.00673932 (12.6495) Neigh time (%) = 0 (0) -Comm time (%) = 0.000591636 (1.07265) -Outpt time (%) = 0.000315666 (0.572308) -Other time (%) = 0.0475079 (86.1326) +Comm time (%) = 0.000537395 (1.00867) +Outpt time (%) = 0.000318527 (0.597865) +Other time (%) = 0.0456823 (85.744) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1589,13 +1589,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0562552 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0534188 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00678974 (12.0695) +Pair time (%) = 0.00669748 (12.5377) Neigh time (%) = 0 (0) -Comm time (%) = 0.000475466 (0.845195) -Outpt time (%) = 0.000326514 (0.580416) -Other time (%) = 0.0486635 (86.5049) +Comm time (%) = 0.000448167 (0.838969) +Outpt time (%) = 0.000323057 (0.604763) +Other time (%) = 0.0459501 (86.0186) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1629,13 +1629,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0562065 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0650671 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00695956 (12.3821) +Pair time (%) = 0.00943083 (14.494) Neigh time (%) = 0 (0) -Comm time (%) = 0.000500262 (0.890042) -Outpt time (%) = 0.000312984 (0.556846) -Other time (%) = 0.0484337 (86.171) +Comm time (%) = 0.0084067 (12.9201) +Outpt time (%) = 0.000323236 (0.496774) +Other time (%) = 0.0469063 (72.0892) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1669,13 +1669,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0553722 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0533485 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00690401 (12.4684) +Pair time (%) = 0.0067023 (12.5633) Neigh time (%) = 0 (0) -Comm time (%) = 0.000559211 (1.00991) -Outpt time (%) = 0.000297308 (0.536926) -Other time (%) = 0.0476117 (85.9848) +Comm time (%) = 0.000465155 (0.871917) +Outpt time (%) = 0.000316322 (0.592935) +Other time (%) = 0.0458647 (85.9719) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1709,13 +1709,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0548432 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.053821 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00671774 (12.249) +Pair time (%) = 0.00667632 (12.4047) Neigh time (%) = 0 (0) -Comm time (%) = 0.00043577 (0.794573) -Outpt time (%) = 0.000326753 (0.595794) -Other time (%) = 0.047363 (86.3606) +Comm time (%) = 0.000430524 (0.799919) +Outpt time (%) = 0.000302613 (0.562258) +Other time (%) = 0.0464115 (86.2331) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1749,13 +1749,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0586095 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.123184 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00679165 (11.588) +Pair time (%) = 0.00662261 (5.3762) Neigh time (%) = 0 (0) -Comm time (%) = 0.000467539 (0.797719) -Outpt time (%) = 0.000336707 (0.574492) -Other time (%) = 0.0510136 (87.0398) +Comm time (%) = 0.0201377 (16.3477) +Outpt time (%) = 0.000317514 (0.257756) +Other time (%) = 0.0961061 (78.0184) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1789,13 +1789,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0565981 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0563125 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00673395 (11.8979) +Pair time (%) = 0.00683844 (12.1437) Neigh time (%) = 0 (0) -Comm time (%) = 0.000547528 (0.967397) -Outpt time (%) = 0.000320256 (0.565842) -Other time (%) = 0.0489963 (86.5689) +Comm time (%) = 0.000503361 (0.893871) +Outpt time (%) = 0.000320911 (0.569876) +Other time (%) = 0.0486498 (86.3925) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1829,13 +1829,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.056797 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0552663 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00679308 (11.9603) +Pair time (%) = 0.00674129 (12.1978) Neigh time (%) = 0 (0) -Comm time (%) = 0.000520468 (0.916364) -Outpt time (%) = 0.000325561 (0.5732) -Other time (%) = 0.0491579 (86.5502) +Comm time (%) = 0.000389397 (0.704584) +Outpt time (%) = 0.000321209 (0.581203) +Other time (%) = 0.0478144 (86.5164) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1869,13 +1869,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0560305 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0557265 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00676274 (12.0698) +Pair time (%) = 0.00687802 (12.3425) Neigh time (%) = 0 (0) -Comm time (%) = 0.000533104 (0.951453) -Outpt time (%) = 0.000294268 (0.525193) -Other time (%) = 0.0484404 (86.4536) +Comm time (%) = 0.000578701 (1.03847) +Outpt time (%) = 0.00029552 (0.530304) +Other time (%) = 0.0479742 (86.0888) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1909,13 +1909,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0583338 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.055882 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00694275 (11.9018) +Pair time (%) = 0.00682402 (12.2115) Neigh time (%) = 0 (0) -Comm time (%) = 0.000658393 (1.12867) -Outpt time (%) = 0.000346661 (0.594271) -Other time (%) = 0.050386 (86.3753) +Comm time (%) = 0.00047332 (0.847) +Outpt time (%) = 0.000325501 (0.582479) +Other time (%) = 0.0482591 (86.359) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1949,13 +1949,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0540698 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0595302 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00675803 (12.4987) +Pair time (%) = 0.00673079 (11.3065) Neigh time (%) = 0 (0) -Comm time (%) = 0.000464737 (0.859514) -Outpt time (%) = 0.000329077 (0.608615) -Other time (%) = 0.046518 (86.0332) +Comm time (%) = 0.000500858 (0.841351) +Outpt time (%) = 0.000322342 (0.541476) +Other time (%) = 0.0519762 (87.3107) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1989,13 +1989,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0651575 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0576805 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.006661 (10.2229) +Pair time (%) = 0.00688422 (11.9351) Neigh time (%) = 0 (0) -Comm time (%) = 0.000489235 (0.750849) -Outpt time (%) = 0.000295997 (0.454279) -Other time (%) = 0.0577113 (88.572) +Comm time (%) = 0.000460625 (0.79858) +Outpt time (%) = 0.000321329 (0.557084) +Other time (%) = 0.0500143 (86.7092) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2029,13 +2029,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0612895 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0906075 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00675797 (11.0263) +Pair time (%) = 0.00924164 (10.1996) Neigh time (%) = 0 (0) -Comm time (%) = 0.000575244 (0.938569) -Outpt time (%) = 0.000311553 (0.508331) -Other time (%) = 0.0536448 (87.5268) +Comm time (%) = 0.00815338 (8.99857) +Outpt time (%) = 0.000327289 (0.361216) +Other time (%) = 0.0728852 (80.4406) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2069,13 +2069,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.05814 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0685455 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00666779 (11.4685) +Pair time (%) = 0.00928813 (13.5503) Neigh time (%) = 0 (0) -Comm time (%) = 0.000413835 (0.71179) -Outpt time (%) = 0.000315487 (0.542634) -Other time (%) = 0.0507429 (87.2771) +Comm time (%) = 0.00821632 (11.9867) +Outpt time (%) = 0.000331461 (0.483564) +Other time (%) = 0.0507096 (73.9795) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2109,13 +2109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0850768 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0672966 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00920075 (10.8146) +Pair time (%) = 0.00675327 (10.0351) Neigh time (%) = 0 (0) -Comm time (%) = 0.00794464 (9.3382) -Outpt time (%) = 0.000327229 (0.384628) -Other time (%) = 0.0676042 (79.4625) +Comm time (%) = 0.000452399 (0.672247) +Outpt time (%) = 0.00033772 (0.501838) +Other time (%) = 0.0597532 (88.7908) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2149,13 +2149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0632432 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0840369 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00666428 (10.5375) +Pair time (%) = 0.00688875 (8.19729) Neigh time (%) = 0 (0) -Comm time (%) = 0.000457466 (0.723343) -Outpt time (%) = 0.000325024 (0.513927) -Other time (%) = 0.0557964 (88.2252) +Comm time (%) = 0.00049752 (0.592026) +Outpt time (%) = 0.000298023 (0.354634) +Other time (%) = 0.0763526 (90.8561) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2189,13 +2189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.068149 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0834497 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0092355 (13.5519) +Pair time (%) = 0.00687099 (8.23368) Neigh time (%) = 0 (0) -Comm time (%) = 0.0079205 (11.6223) -Outpt time (%) = 0.000336707 (0.494074) -Other time (%) = 0.0506563 (74.3317) +Comm time (%) = 0.000444531 (0.532694) +Outpt time (%) = 0.000349104 (0.418341) +Other time (%) = 0.0757851 (90.8153) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2229,13 +2229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0599467 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0620403 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00671357 (11.1992) +Pair time (%) = 0.00674981 (10.8797) Neigh time (%) = 0 (0) -Comm time (%) = 0.000435829 (0.727028) -Outpt time (%) = 0.00207394 (3.45965) -Other time (%) = 0.0507234 (84.6141) +Comm time (%) = 0.000441909 (0.712294) +Outpt time (%) = 0.000352502 (0.568182) +Other time (%) = 0.054496 (87.8398) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2269,13 +2269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0939033 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0593352 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0169141 (18.0122) +Pair time (%) = 0.00668448 (11.2656) Neigh time (%) = 0 (0) -Comm time (%) = 0.000451326 (0.480629) -Outpt time (%) = 0.00035423 (0.377229) -Other time (%) = 0.0761837 (81.1299) +Comm time (%) = 0.000445485 (0.750794) +Outpt time (%) = 0.000361979 (0.610057) +Other time (%) = 0.0518433 (87.3735) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2309,13 +2309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.058405 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0569044 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00680172 (11.6458) +Pair time (%) = 0.00685525 (12.047) Neigh time (%) = 0 (0) -Comm time (%) = 0.000512242 (0.877052) -Outpt time (%) = 0.000301898 (0.516904) -Other time (%) = 0.0507891 (86.9602) +Comm time (%) = 0.000565052 (0.992984) +Outpt time (%) = 0.000325263 (0.571594) +Other time (%) = 0.0491589 (86.3885) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2349,13 +2349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.142235 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0591496 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.016609 (11.6772) +Pair time (%) = 0.00692374 (11.7055) Neigh time (%) = 0 (0) -Comm time (%) = 0.000376761 (0.264886) -Outpt time (%) = 0.00029707 (0.208858) -Other time (%) = 0.124952 (87.8491) +Comm time (%) = 0.000492573 (0.832757) +Outpt time (%) = 0.000303745 (0.51352) +Other time (%) = 0.0514296 (86.9483) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2389,13 +2389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.056617 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0582783 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662601 (11.7032) +Pair time (%) = 0.00673443 (11.5556) Neigh time (%) = 0 (0) -Comm time (%) = 0.000393212 (0.694512) -Outpt time (%) = 0.000285804 (0.504803) -Other time (%) = 0.0493119 (87.0975) +Comm time (%) = 0.000434399 (0.745386) +Outpt time (%) = 0.000304341 (0.52222) +Other time (%) = 0.0508052 (87.1768) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2429,13 +2429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 60 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0578369 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0583085 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00671023 (11.602) +Pair time (%) = 0.0067125 (11.512) Neigh time (%) = 0 (0) -Comm time (%) = 0.000452638 (0.78261) -Outpt time (%) = 0.000349224 (0.603807) -Other time (%) = 0.0503249 (87.0116) +Comm time (%) = 0.000517726 (0.887908) +Outpt time (%) = 0.000351787 (0.60332) +Other time (%) = 0.0507265 (86.9967) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eam_unistrain_cell.screen b/examples/USER/atc/hardy/eam_unistrain_cell.screen index b06e033241..7cd79033ac 100644 --- a/examples/USER/atc/hardy/eam_unistrain_cell.screen +++ b/examples/USER/atc/hardy/eam_unistrain_cell.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845) 4 by 1 by 1 MPI processor grid @@ -15,13 +15,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.0148999 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00486892 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00690895 (46.3691) +Pair time (%) = 0.00440049 (90.3791) Neigh time (%) = 0 (0) -Comm time (%) = 0.00785059 (52.6888) -Outpt time (%) = 7.05123e-05 (0.47324) -Other time (%) = 6.98566e-05 (0.468839) +Comm time (%) = 0.000344336 (7.07212) +Outpt time (%) = 6.44922e-05 (1.32457) +Other time (%) = 5.96046e-05 (1.22418) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -48,13 +48,13 @@ Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 ATC: Warning: Using native lammps partitioning 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0550382 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.053836 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.0045585 (8.28243) +Pair time (%) = 0.00455517 (8.46118) Neigh time (%) = 0 (0) -Comm time (%) = 0.000352263 (0.640034) -Outpt time (%) = 0.000769496 (1.39811) -Other time (%) = 0.049358 (89.6794) +Comm time (%) = 0.000409961 (0.761499) +Outpt time (%) = 0.00079298 (1.47295) +Other time (%) = 0.0480779 (89.3044) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_mesh.screen b/examples/USER/atc/hardy/eam_unistrain_mesh.screen index 2ba47352ee..9b8b63e023 100644 --- a/examples/USER/atc/hardy/eam_unistrain_mesh.screen +++ b/examples/USER/atc/hardy/eam_unistrain_mesh.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) log eam_unistrain_mesh units metal atom_style atomic @@ -54,13 +54,13 @@ Memory usage per processor = 22.0758 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.169974 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00511128 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.0484995 (28.5335) +Pair time (%) = 0.00451702 (88.3736) Neigh time (%) = 0 (0) -Comm time (%) = 0.0696332 (40.9669) -Outpt time (%) = 0.041789 (24.5855) -Other time (%) = 0.0100524 (5.9141) +Comm time (%) = 0.000400841 (7.84229) +Outpt time (%) = 0.000124276 (2.4314) +Other time (%) = 6.91414e-05 (1.35272) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -88,13 +88,13 @@ Memory usage per processor = 22.0758 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0540195 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0579658 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.0046404 (8.59024) +Pair time (%) = 0.00471705 (8.13765) Neigh time (%) = 0 (0) -Comm time (%) = 0.000366986 (0.679359) -Outpt time (%) = 0.000950038 (1.7587) -Other time (%) = 0.048062 (88.9717) +Comm time (%) = 0.000402808 (0.694907) +Outpt time (%) = 0.000776231 (1.33912) +Other time (%) = 0.0520697 (89.8283) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen index 6c9a700411..8e47ee2ad4 100644 --- a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen +++ b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845) 4 by 1 by 1 MPI processor grid @@ -14,13 +14,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00486833 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00551647 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00440943 (90.5738) +Pair time (%) = 0.00476754 (86.4237) Neigh time (%) = 0 (0) -Comm time (%) = 0.00033319 (6.84403) -Outpt time (%) = 6.42538e-05 (1.31983) -Other time (%) = 6.14524e-05 (1.26229) +Comm time (%) = 0.000569284 (10.3197) +Outpt time (%) = 8.40425e-05 (1.52348) +Other time (%) = 9.56059e-05 (1.7331) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -45,13 +45,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0667467 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0597277 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00455183 (6.81955) +Pair time (%) = 0.00471479 (7.8938) Neigh time (%) = 0 (0) -Comm time (%) = 0.00036943 (0.55348) -Outpt time (%) = 0.000726283 (1.08812) -Other time (%) = 0.0610992 (91.5388) +Comm time (%) = 0.000394642 (0.660736) +Outpt time (%) = 0.000629723 (1.05432) +Other time (%) = 0.0539886 (90.3911) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen index 7b7acaff9b..8ced5a0de8 100644 --- a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen +++ b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (-65.07 -10.845 -10.845) to (65.07 10.845 10.845) 4 by 1 by 1 MPI processor grid @@ -14,13 +14,13 @@ Memory usage per processor = 12.3855 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00499076 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0049392 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00453627 (90.8935) +Pair time (%) = 0.00447571 (90.6162) Neigh time (%) = 0 (0) -Comm time (%) = 0.000342011 (6.8529) -Outpt time (%) = 5.24521e-05 (1.05098) -Other time (%) = 6.00219e-05 (1.20266) +Comm time (%) = 0.000346839 (7.02218) +Outpt time (%) = 5.78165e-05 (1.17056) +Other time (%) = 5.88298e-05 (1.19108) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -45,13 +45,13 @@ Memory usage per processor = 12.3855 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0686629 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.114901 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00467449 (6.80789) +Pair time (%) = 0.00467449 (4.06829) Neigh time (%) = 0 (0) -Comm time (%) = 0.000349641 (0.509214) -Outpt time (%) = 0.000662804 (0.965301) -Other time (%) = 0.0629759 (91.7176) +Comm time (%) = 0.00037092 (0.322817) +Outpt time (%) = 0.00064671 (0.562842) +Other time (%) = 0.109209 (95.0461) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_unistrain_step.screen b/examples/USER/atc/hardy/eam_unistrain_step.screen index 74459d4568..7cf7cab0e9 100644 --- a/examples/USER/atc/hardy/eam_unistrain_step.screen +++ b/examples/USER/atc/hardy/eam_unistrain_step.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic # create domain @@ -53,13 +53,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -17256.022 0 -2117.8338 130.14 21.69 21.69 1 -17256.022 0 -2117.8338 130.14 21.69 21.69 -Loop time of 0.00499821 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.00481725 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00446773 (89.3866) +Pair time (%) = 0.00438052 (90.9342) Neigh time (%) = 0 (0) -Comm time (%) = 0.000381529 (7.63332) -Outpt time (%) = 8.15392e-05 (1.63137) -Other time (%) = 6.74129e-05 (1.34874) +Comm time (%) = 0.00031966 (6.63573) +Outpt time (%) = 4.99487e-05 (1.03687) +Other time (%) = 6.71148e-05 (1.39322) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -87,13 +87,13 @@ Memory usage per processor = 34.3603 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -17252.771 0 -14787.592 130.14 21.69 21.69 2 -17252.771 0 -14787.592 130.14 21.69 21.69 -Loop time of 0.0621102 on 4 procs for 1 steps with 4896 atoms +Loop time of 0.0587208 on 4 procs for 1 steps with 4896 atoms -Pair time (%) = 0.00465274 (7.4911) +Pair time (%) = 0.00456274 (7.77022) Neigh time (%) = 0 (0) -Comm time (%) = 0.000403345 (0.649401) -Outpt time (%) = 0.000720203 (1.15956) -Other time (%) = 0.056334 (90.6999) +Comm time (%) = 0.000354826 (0.60426) +Outpt time (%) = 0.000666022 (1.13422) +Other time (%) = 0.0531372 (90.4913) Nlocal: 1224 ave 1296 max 1152 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/hardy/eam_volume_stretch.screen b/examples/USER/atc/hardy/eam_volume_stretch.screen index ccb9da6b1f..827ad7e128 100644 --- a/examples/USER/atc/hardy/eam_volume_stretch.screen +++ b/examples/USER/atc/hardy/eam_volume_stretch.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal atom_style atomic # create domain @@ -53,13 +53,13 @@ Memory usage per processor = 20.2625 Mbytes Step PotEng KinEng Press Lx Ly Lz 0 -3058.56 0 -0.027860375 21.69 21.69 21.69 1 -3058.56 0 -0.027860375 21.69 21.69 21.69 -Loop time of 0.00122201 on 4 procs for 1 steps with 864 atoms +Loop time of 0.00129426 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.000948727 (77.6363) +Pair time (%) = 0.0009619 (74.3207) Neigh time (%) = 0 (0) -Comm time (%) = 0.00018692 (15.2961) -Outpt time (%) = 4.22001e-05 (3.45332) -Other time (%) = 4.4167e-05 (3.61428) +Comm time (%) = 0.000248253 (19.1812) +Outpt time (%) = 3.8445e-05 (2.97043) +Other time (%) = 4.56572e-05 (3.52768) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -91,13 +91,13 @@ Memory usage per processor = 20.2625 Mbytes Step PotEng KinEng Press Lx Ly Lz 1 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169 2 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169 -Loop time of 0.0206022 on 4 procs for 1 steps with 864 atoms +Loop time of 0.0188255 on 4 procs for 1 steps with 864 atoms -Pair time (%) = 0.000985682 (4.78435) +Pair time (%) = 0.000899851 (4.77997) Neigh time (%) = 0 (0) -Comm time (%) = 0.000222862 (1.08174) -Outpt time (%) = 0.000492752 (2.39174) -Other time (%) = 0.0189009 (91.7422) +Comm time (%) = 0.000145733 (0.774129) +Outpt time (%) = 0.000421047 (2.23658) +Other time (%) = 0.0173588 (92.2093) Nlocal: 216 ave 216 max 216 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eshelby_static.screen b/examples/USER/atc/hardy/eshelby_static.screen index 5fff1ddb7f..eb7ad97485 100644 --- a/examples/USER/atc/hardy/eshelby_static.screen +++ b/examples/USER/atc/hardy/eshelby_static.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) log eshelby_static.log units metal dimension 3 @@ -83,7 +83,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 200 0 -18804.05511297479 -129.61922 -5.3396542e-11 3.7182177e-11 1.0315588e-13 210 0 -18804.05511297483 -129.61922 -7.4321343e-12 3.6389846e-12 1.5270715e-13 217 0 -18804.05511297483 -129.61922 -8.7495582e-13 -9.0918848e-13 -1.5813771e-13 -Loop time of 1.1919 on 4 procs for 217 steps with 4800 atoms +Loop time of 1.16715 on 4 procs for 217 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -94,11 +94,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.98176e-13 Iterations, force evaluations = 217 434 -Pair time (%) = 1.05006 (88.1) +Pair time (%) = 1.05167 (90.1064) Neigh time (%) = 0 (0) -Comm time (%) = 0.093149 (7.81518) -Outpt time (%) = 0.00258434 (0.216825) -Other time (%) = 0.046102 (3.86795) +Comm time (%) = 0.0732273 (6.27405) +Outpt time (%) = 0.00214869 (0.184098) +Other time (%) = 0.0400968 (3.43546) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -181,13 +181,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 0 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 1 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13 -Loop time of 0.139871 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.114149 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00628603 (4.49417) +Pair time (%) = 0.00274754 (2.40698) Neigh time (%) = 0 (0) -Comm time (%) = 0.0108959 (7.79) -Outpt time (%) = 0.000148296 (0.106024) -Other time (%) = 0.12254 (87.6098) +Comm time (%) = 0.000427723 (0.374706) +Outpt time (%) = 0.00027442 (0.240405) +Other time (%) = 0.110699 (96.9779) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -255,7 +255,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 230 0 -18796.6849059705 -25528.746 -9.2570447e-12 -6.5234379e-11 -5.6801785e-14 240 0 -18796.68490597055 -25528.746 -1.9896646e-11 3.3817194e-11 9.6343072e-14 249 0 -18796.68490597057 -25528.746 3.4677051e-13 6.539951e-12 -8.5036145e-15 -Loop time of 1.35789 on 4 procs for 248 steps with 4800 atoms +Loop time of 1.30962 on 4 procs for 248 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -266,11 +266,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.01235e-13 Iterations, force evaluations = 248 496 -Pair time (%) = 1.16996 (86.1601) +Pair time (%) = 1.15282 (88.0268) Neigh time (%) = 0 (0) -Comm time (%) = 0.126024 (9.28088) -Outpt time (%) = 0.00309974 (0.228277) -Other time (%) = 0.0588064 (4.33073) +Comm time (%) = 0.102404 (7.8194) +Outpt time (%) = 0.00298178 (0.227683) +Other time (%) = 0.0514166 (3.92608) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -293,13 +293,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 249 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 250 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15 -Loop time of 0.118602 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.119521 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00263005 (2.21756) +Pair time (%) = 0.00262427 (2.19566) Neigh time (%) = 0 (0) -Comm time (%) = 0.000314236 (0.264951) -Outpt time (%) = 0.00677246 (5.71026) -Other time (%) = 0.108885 (91.8072) +Comm time (%) = 0.000515223 (0.431073) +Outpt time (%) = 0.00690067 (5.77361) +Other time (%) = 0.109481 (91.5997) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -359,7 +359,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 490 0 -18775.19753261282 -48655.305 -2.1050048e-11 2.8067392e-11 6.9531186e-14 500 0 -18775.19753261291 -48655.305 -1.3303657e-12 1.0812714e-11 -3.0850322e-14 502 0 -18775.19753261292 -48655.305 -2.2029077e-12 8.0001559e-12 7.7080703e-14 -Loop time of 1.32745 on 4 procs for 252 steps with 4800 atoms +Loop time of 1.31105 on 4 procs for 252 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -370,11 +370,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.90715e-13 Iterations, force evaluations = 252 504 -Pair time (%) = 1.1608 (87.4459) +Pair time (%) = 1.15315 (87.9566) Neigh time (%) = 0 (0) -Comm time (%) = 0.107484 (8.09704) -Outpt time (%) = 0.00327063 (0.246384) -Other time (%) = 0.0558953 (4.21072) +Comm time (%) = 0.103068 (7.86152) +Outpt time (%) = 0.00301415 (0.229903) +Other time (%) = 0.0518126 (3.952) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -397,13 +397,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 502 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 503 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14 -Loop time of 0.114736 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.120417 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00264329 (2.30379) +Pair time (%) = 0.00255424 (2.12116) Neigh time (%) = 0 (0) -Comm time (%) = 0.000363708 (0.316994) -Outpt time (%) = 0.00712168 (6.207) -Other time (%) = 0.104608 (91.1722) +Comm time (%) = 0.00160563 (1.33339) +Outpt time (%) = 0.00703281 (5.84037) +Other time (%) = 0.109224 (90.7051) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -465,7 +465,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 760 0 -18740.66696866212 -69632.296 -9.0617494e-12 1.2776108e-11 1.2775718e-13 770 0 -18740.66696866213 -69632.296 -2.5180353e-12 -1.8959756e-12 2.3569688e-14 772 0 -18740.66696866214 -69632.296 -5.2109265e-12 -1.9328798e-12 -1.1258355e-14 -Loop time of 1.41441 on 4 procs for 269 steps with 4800 atoms +Loop time of 1.78687 on 4 procs for 269 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -476,11 +476,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.96302e-13 Iterations, force evaluations = 269 538 -Pair time (%) = 1.23001 (86.9627) +Pair time (%) = 1.308 (73.2007) Neigh time (%) = 0 (0) -Comm time (%) = 0.112976 (7.98751) -Outpt time (%) = 0.00349563 (0.247144) -Other time (%) = 0.0679292 (4.80264) +Comm time (%) = 0.406331 (22.7398) +Outpt time (%) = 0.00322163 (0.180294) +Other time (%) = 0.0693157 (3.87917) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -503,13 +503,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 772 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 773 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14 -Loop time of 0.111558 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.137593 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00257671 (2.30975) +Pair time (%) = 0.00262225 (1.9058) Neigh time (%) = 0 (0) -Comm time (%) = 0.00033766 (0.302678) -Outpt time (%) = 0.00670928 (6.01418) -Other time (%) = 0.101934 (91.3734) +Comm time (%) = 0.00057441 (0.417471) +Outpt time (%) = 0.0070377 (5.11488) +Other time (%) = 0.127358 (92.5618) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -570,7 +570,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1020 0 -18694.13500038753 -88564.203 -3.0206456e-11 -1.5138533e-11 -1.6674162e-14 1030 0 -18694.13500038753 -88564.203 1.507389e-12 1.1376859e-11 -6.9095771e-14 1032 0 -18694.13500038751 -88564.203 1.2597073e-12 1.0879965e-11 3.8890766e-14 -Loop time of 1.32566 on 4 procs for 259 steps with 4800 atoms +Loop time of 1.35699 on 4 procs for 259 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -581,11 +581,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.11711e-13 Iterations, force evaluations = 259 518 -Pair time (%) = 1.16988 (88.2487) +Pair time (%) = 1.17624 (86.6803) Neigh time (%) = 0 (0) -Comm time (%) = 0.0967417 (7.2976) -Outpt time (%) = 0.003263 (0.24614) -Other time (%) = 0.0557787 (4.2076) +Comm time (%) = 0.103688 (7.64106) +Outpt time (%) = 0.0036146 (0.26637) +Other time (%) = 0.0734441 (5.41229) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -608,13 +608,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1032 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 1033 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14 -Loop time of 0.110542 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.457652 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00252974 (2.28849) +Pair time (%) = 0.00257695 (0.56308) Neigh time (%) = 0 (0) -Comm time (%) = 0.000296116 (0.267876) -Outpt time (%) = 0.00685018 (6.1969) -Other time (%) = 0.100866 (91.2467) +Comm time (%) = 0.000605166 (0.132233) +Outpt time (%) = 0.0293961 (6.42325) +Other time (%) = 0.425074 (92.8814) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -676,7 +676,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1290 0 -18636.61338120518 -105565.49 -2.2122047e-11 -7.9136919e-12 -9.8118562e-14 1300 0 -18636.61338120521 -105565.49 1.081791e-11 1.3057743e-11 1.0332013e-14 1305 0 -18636.61338120521 -105565.49 5.0637371e-12 8.1071121e-12 -3.3531337e-14 -Loop time of 1.37855 on 4 procs for 272 steps with 4800 atoms +Loop time of 1.40277 on 4 procs for 272 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -687,11 +687,11 @@ Minimization stats: Final line search alpha, max atom move = 1 3.94851e-13 Iterations, force evaluations = 272 544 -Pair time (%) = 1.22351 (88.753) +Pair time (%) = 1.2299 (87.6766) Neigh time (%) = 0 (0) -Comm time (%) = 0.09508 (6.89708) -Outpt time (%) = 0.00322962 (0.234276) -Other time (%) = 0.0567366 (4.11566) +Comm time (%) = 0.104265 (7.43282) +Outpt time (%) = 0.00368553 (0.262733) +Other time (%) = 0.0649183 (4.62788) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -714,13 +714,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1305 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 1306 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14 -Loop time of 0.905573 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.129979 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00952035 (1.05131) +Pair time (%) = 0.00255054 (1.96228) Neigh time (%) = 0 (0) -Comm time (%) = 0.0323003 (3.56684) -Outpt time (%) = 0.0197695 (2.18309) -Other time (%) = 0.843982 (93.1988) +Comm time (%) = 0.000534117 (0.410927) +Outpt time (%) = 0.00710601 (5.46705) +Other time (%) = 0.119788 (92.1597) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -782,7 +782,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1560 0 -18569.08790547055 -120696.2 -3.19902e-11 9.1507895e-12 1.8244087e-14 1570 0 -18569.08790547052 -120696.2 -1.7156297e-11 4.6740893e-12 3.5214887e-16 1575 0 -18569.08790547054 -120696.2 -5.0504343e-12 -3.9081775e-13 6.7177167e-14 -Loop time of 1.38217 on 4 procs for 269 steps with 4800 atoms +Loop time of 1.61307 on 4 procs for 269 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -793,11 +793,11 @@ Minimization stats: Final line search alpha, max atom move = 1 5.2689e-13 Iterations, force evaluations = 269 538 -Pair time (%) = 1.21532 (87.9286) +Pair time (%) = 1.27138 (78.8172) Neigh time (%) = 0 (0) -Comm time (%) = 0.104532 (7.5629) -Outpt time (%) = 0.00331026 (0.239497) -Other time (%) = 0.0590044 (4.26896) +Comm time (%) = 0.277261 (17.1884) +Outpt time (%) = 0.00312173 (0.193528) +Other time (%) = 0.0613106 (3.80087) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -820,13 +820,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1575 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 1576 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14 -Loop time of 0.11159 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.124796 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00252771 (2.26517) +Pair time (%) = 0.00253898 (2.0345) Neigh time (%) = 0 (0) -Comm time (%) = 0.000315011 (0.282292) -Outpt time (%) = 0.00678498 (6.08026) -Other time (%) = 0.101963 (91.3723) +Comm time (%) = 0.000391245 (0.313508) +Outpt time (%) = 0.00686473 (5.50076) +Other time (%) = 0.115001 (92.1512) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -890,7 +890,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 1850 0 -18492.54791413184 -133967.22 -5.6782406e-12 1.2649759e-13 -1.0939426e-13 1860 0 -18492.54791413187 -133967.22 -1.9471408e-12 3.263459e-12 1.1285244e-14 1867 0 -18492.54791413186 -133967.22 6.9845188e-13 6.5521008e-12 -1.1701317e-13 -Loop time of 1.48705 on 4 procs for 291 steps with 4800 atoms +Loop time of 1.51145 on 4 procs for 291 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -901,11 +901,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.5029e-13 Iterations, force evaluations = 291 582 -Pair time (%) = 1.3119 (88.2217) +Pair time (%) = 1.31653 (87.1043) Neigh time (%) = 0 (0) -Comm time (%) = 0.108932 (7.32539) -Outpt time (%) = 0.00352585 (0.237104) -Other time (%) = 0.0626904 (4.21577) +Comm time (%) = 0.124907 (8.2641) +Outpt time (%) = 0.00342119 (0.226352) +Other time (%) = 0.0665836 (4.40529) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -928,13 +928,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 1867 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 1868 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13 -Loop time of 0.110414 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.156745 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00254023 (2.30064) +Pair time (%) = 0.00505275 (3.22355) Neigh time (%) = 0 (0) -Comm time (%) = 0.000306904 (0.277957) -Outpt time (%) = 0.00683707 (6.1922) -Other time (%) = 0.10073 (91.2292) +Comm time (%) = 0.00775921 (4.95022) +Outpt time (%) = 0.00659895 (4.21) +Other time (%) = 0.137334 (87.6162) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1026,7 +1026,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 2420 0 -18544.58502109054 -1016.0246 2.8651381e-12 8.1466436e-12 1.5645645e-13 2430 0 -18544.58502109047 -1016.0246 9.2212618e-13 -1.7898741e-13 9.6594607e-14 2432 0 -18544.58502109047 -1016.0246 -2.5384753e-13 1.381581e-12 7.1834899e-15 -Loop time of 3.13935 on 4 procs for 564 steps with 4800 atoms +Loop time of 4.28124 on 4 procs for 564 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -1037,11 +1037,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.51583e-13 Iterations, force evaluations = 564 1082 -Pair time (%) = 2.45133 (78.0841) -Neigh time (%) = 0.247004 (7.86801) -Comm time (%) = 0.214938 (6.84657) -Outpt time (%) = 0.00706154 (0.224937) -Other time (%) = 0.219013 (6.9764) +Pair time (%) = 2.60127 (60.7596) +Neigh time (%) = 0.250251 (5.8453) +Comm time (%) = 0.934215 (21.8211) +Outpt time (%) = 0.0788047 (1.8407) +Other time (%) = 0.416704 (9.73326) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1064,13 +1064,13 @@ Memory usage per processor = 23.6491 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 2432 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 2433 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15 -Loop time of 0.143119 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.139785 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00272852 (1.90648) +Pair time (%) = 0.00260758 (1.86542) Neigh time (%) = 0 (0) -Comm time (%) = 0.000418484 (0.292404) -Outpt time (%) = 0.00664002 (4.63952) -Other time (%) = 0.133332 (93.1616) +Comm time (%) = 0.00031364 (0.224373) +Outpt time (%) = 0.00634629 (4.54003) +Other time (%) = 0.130518 (93.3702) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1119,7 +1119,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 2560 0 -18544.58502109056 -1008.4423 1.7819469e-13 1.3868038e-11 6.517703e-14 2570 0 -18544.58502109044 -1008.4423 1.4870776e-12 -1.2270293e-11 9.0609811e-14 2575 0 -18544.58502109047 -1008.4423 -2.3857825e-13 1.0195675e-11 6.0073474e-15 -Loop time of 0.727325 on 4 procs for 142 steps with 4800 atoms +Loop time of 0.72593 on 4 procs for 142 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -1130,11 +1130,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.36984e-13 Iterations, force evaluations = 142 284 -Pair time (%) = 0.648199 (89.121) +Pair time (%) = 0.650578 (89.6199) Neigh time (%) = 0 (0) -Comm time (%) = 0.0499128 (6.86251) -Outpt time (%) = 0.00158638 (0.218111) -Other time (%) = 0.0276265 (3.79836) +Comm time (%) = 0.046019 (6.33932) +Outpt time (%) = 0.00151873 (0.209211) +Other time (%) = 0.0278145 (3.83157) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1157,13 +1157,13 @@ Memory usage per processor = 23.6498 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 2575 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 2576 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15 -Loop time of 0.150688 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.141652 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00265646 (1.76289) +Pair time (%) = 0.00262952 (1.85633) Neigh time (%) = 0 (0) -Comm time (%) = 0.000317812 (0.210907) -Outpt time (%) = 0.0064041 (4.24991) -Other time (%) = 0.14131 (93.7763) +Comm time (%) = 0.000364304 (0.257183) +Outpt time (%) = 0.00615281 (4.34362) +Other time (%) = 0.132505 (93.5429) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1210,7 +1210,7 @@ Step KinEng PotEng Press fxsum fysum fzsum 2680 0 -18544.58502109152 -1000.9723 -4.3052271e-13 9.7475523e-09 -5.7240497e-13 2690 0 -18544.58502109055 -1000.9724 3.8952735e-14 2.8103179e-10 1.3394841e-12 2700 0 -18544.58502109041 -1000.9724 3.6211563e-13 6.3288004e-12 3.3577308e-14 -Loop time of 0.632594 on 4 procs for 124 steps with 4800 atoms +Loop time of 0.821119 on 4 procs for 124 steps with 4800 atoms Minimization stats: Stopping criterion = force tolerance @@ -1221,11 +1221,11 @@ Minimization stats: Final line search alpha, max atom move = 1 4.28359e-13 Iterations, force evaluations = 124 248 -Pair time (%) = 0.565158 (89.3397) +Pair time (%) = 0.613446 (74.7086) Neigh time (%) = 0 (0) -Comm time (%) = 0.0416234 (6.57979) -Outpt time (%) = 0.00140607 (0.222271) -Other time (%) = 0.0244069 (3.85822) +Comm time (%) = 0.178148 (21.6958) +Outpt time (%) = 0.00134212 (0.16345) +Other time (%) = 0.0281824 (3.4322) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1248,13 +1248,13 @@ Memory usage per processor = 23.6498 Mbytes Step KinEng PotEng Press fxsum fysum fzsum 2700 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 2701 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14 -Loop time of 0.145412 on 4 procs for 1 steps with 4800 atoms +Loop time of 0.146457 on 4 procs for 1 steps with 4800 atoms -Pair time (%) = 0.00262046 (1.80209) +Pair time (%) = 0.00267941 (1.82949) Neigh time (%) = 0 (0) -Comm time (%) = 0.000275075 (0.18917) -Outpt time (%) = 0.00623572 (4.28832) -Other time (%) = 0.136281 (93.7204) +Comm time (%) = 0.000380695 (0.259937) +Outpt time (%) = 0.00587755 (4.01317) +Other time (%) = 0.137519 (93.8974) Nlocal: 1200 ave 1200 max 1200 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/in.nvt b/examples/USER/atc/hardy/in.nvt index d335cb55dd..68ba2eba17 100644 --- a/examples/USER/atc/hardy/in.nvt +++ b/examples/USER/atc/hardy/in.nvt @@ -11,6 +11,7 @@ read_data nvt.init pair_style lj/cut 13.0 pair_coeff 1 1 0.2381 3.405 group internal region box + fix ATC internal atc field fix_modify ATC mesh create 1 1 1 box p p p fix_modify ATC atom_element_map eulerian 100 @@ -31,6 +32,7 @@ compute_modify thermo_temp extra 0 thermo_style custom step temp etotal ke pe press vol timestep 4.0 reset_timestep 0 +# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1 log nvt.log run 1000 diff --git a/examples/USER/atc/hardy/nvt.screen b/examples/USER/atc/hardy/nvt.screen index 5b746a76d0..c4ef7e46be 100644 --- a/examples/USER/atc/hardy/nvt.screen +++ b/examples/USER/atc/hardy/nvt.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) dimension 3 boundary p p p lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1 @@ -14,6 +14,7 @@ pair_style lj/cut 13.0 pair_coeff 1 1 0.2381 3.405 group internal region box 500 atoms in group internal + fix ATC internal atc field ATC: constructing shape function field estimate ATC: version 2.0 @@ -48,6 +49,7 @@ compute_modify thermo_temp extra 0 thermo_style custom step temp etotal ke pe press vol timestep 4.0 reset_timestep 0 +# NOTE fixes performing time integration (init_integrate/final_integrate) should be defined after atc fix NVT all nvt temp 30 30 10.0 drag 0.2 tchain 1 log nvt.log run 1000 @@ -67,13 +69,13 @@ Step Temp TotEng KinEng PotEng Press Volume 800 29.876839 -900.32866 44.528592 -944.85725 -587.67852 19421.725 900 29.966977 -899.86769 44.662933 -944.53062 -581.80498 19421.725 1000 29.907621 -901.57887 44.574469 -946.15334 -613.00908 19421.725 -Loop time of 1.43083 on 4 procs for 1000 steps with 500 atoms +Loop time of 1.48076 on 4 procs for 1000 steps with 500 atoms -Pair time (%) = 0.761305 (53.2071) +Pair time (%) = 0.757719 (51.1709) Neigh time (%) = 0 (0) -Comm time (%) = 0.317228 (22.1708) -Outpt time (%) = 0.00066191 (0.0462604) -Other time (%) = 0.351639 (24.5758) +Comm time (%) = 0.332254 (22.4381) +Outpt time (%) = 0.00243467 (0.16442) +Other time (%) = 0.388352 (26.2265) Nlocal: 125 ave 129 max 121 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/USER/atc/mesh/gaussianIC1d_hex.screen b/examples/USER/atc/mesh/gaussianIC1d_hex.screen index 54c1d642ad..0842cbde20 100644 --- a/examples/USER/atc/mesh/gaussianIC1d_hex.screen +++ b/examples/USER/atc/mesh/gaussianIC1d_hex.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -85,13 +85,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 17.028137 -6478.0796 0.55504167 20.530699 90 16.865355 -6473.5664 0.41999569 20.372106 100 17.920474 -6481.673 1.6267665 20.219157 -Loop time of 4.96497 on 4 procs for 100 steps with 3456 atoms +Loop time of 4.94615 on 4 procs for 100 steps with 3456 atoms -Pair time (%) = 0.955477 (19.2444) -Neigh time (%) = 0.417296 (8.40481) -Comm time (%) = 0.323984 (6.5254) -Outpt time (%) = 0.00744802 (0.150011) -Other time (%) = 3.26076 (65.6754) +Pair time (%) = 0.930216 (18.8069) +Neigh time (%) = 0.426528 (8.62344) +Comm time (%) = 0.300557 (6.07658) +Outpt time (%) = 0.00703555 (0.142243) +Other time (%) = 3.28181 (66.3509) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex.screen b/examples/USER/atc/mesh/gaussianIC2d_hex.screen index f1d654477d..b119d04be0 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -116,13 +116,13 @@ Step Temp PotEng AtC[2] AtC[4] 380 9.2908989 -2851.9001 20 22.619065 390 9.2908989 -2852.2299 20 22.619065 400 9.2908989 -2852.6005 20 22.619065 -Loop time of 18.7481 on 4 procs for 400 steps with 1792 atoms +Loop time of 18.4704 on 4 procs for 400 steps with 1792 atoms -Pair time (%) = 1.11475 (5.94593) +Pair time (%) = 1.07522 (5.82131) Neigh time (%) = 0 (0) -Comm time (%) = 0.511455 (2.72804) -Outpt time (%) = 0.0274233 (0.146273) -Other time (%) = 17.0945 (91.1798) +Comm time (%) = 0.480759 (2.60287) +Outpt time (%) = 0.00380301 (0.0205898) +Other time (%) = 16.9106 (91.5552) Nlocal: 448 ave 448 max 448 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -264,13 +264,13 @@ Step Temp PotEng AtC[2] AtC[4] 1380 12.444674 -2883.9691 22.539592 22.343613 1390 12.360208 -2883.6693 22.496432 22.342016 1400 12.266237 -2883.307 22.447301 22.340354 -Loop time of 111.476 on 4 procs for 1000 steps with 1792 atoms +Loop time of 109.452 on 4 procs for 1000 steps with 1792 atoms -Pair time (%) = 2.77532 (2.48962) -Neigh time (%) = 0.0119531 (0.0107226) -Comm time (%) = 0.821557 (0.736984) -Outpt time (%) = 0.994712 (0.892314) -Other time (%) = 106.872 (95.8704) +Pair time (%) = 2.82032 (2.57677) +Neigh time (%) = 0.0123123 (0.0112491) +Comm time (%) = 0.870483 (0.795311) +Outpt time (%) = 1.21121 (1.10661) +Other time (%) = 104.538 (95.5101) Nlocal: 448 ave 448 max 448 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen index 34843507a4..ff42db56e6 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -84,13 +84,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 10.015134 -3732.7051 20.022115 21.767782 90 10.008795 -3732.612 20.017899 21.778957 100 10.001827 -3732.5177 20.013234 21.790338 -Loop time of 12.9624 on 4 procs for 100 steps with 2304 atoms +Loop time of 15.304 on 4 procs for 100 steps with 2304 atoms -Pair time (%) = 0.350742 (2.70583) +Pair time (%) = 0.365796 (2.3902) Neigh time (%) = 0 (0) -Comm time (%) = 0.0351455 (0.271133) -Outpt time (%) = 0.13561 (1.04617) -Other time (%) = 12.4409 (95.9769) +Comm time (%) = 0.266705 (1.74272) +Outpt time (%) = 0.134717 (0.880274) +Other time (%) = 14.5368 (94.9868) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen index 7093b50670..291ed37f5a 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -76,13 +76,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 10.020335 -3732.7341 20.045647 21.476176 90 10.015946 -3732.6496 20.047969 21.468622 100 10.011086 -3732.5676 20.049857 21.461569 -Loop time of 17.52 on 4 procs for 100 steps with 2304 atoms +Loop time of 15.9294 on 4 procs for 100 steps with 2304 atoms -Pair time (%) = 0.352515 (2.01208) +Pair time (%) = 0.349922 (2.19671) Neigh time (%) = 0 (0) -Comm time (%) = 0.104245 (0.595005) -Outpt time (%) = 0.213501 (1.21862) -Other time (%) = 16.8497 (96.1743) +Comm time (%) = 0.0191067 (0.119946) +Outpt time (%) = 0.1896 (1.19025) +Other time (%) = 15.3708 (96.4931) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen index c88cf39b55..543963544b 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -45,82 +45,81 @@ ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat fix_modify AtC mesh read gaussianIC2d_hex_uniform.exo f f p ATC: P0, ERROR: mesh file is of unknown type. terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10268] *** Process received signal *** -[pharsalus:10268] Signal: Aborted (6) -[pharsalus:10268] Signal code: (-6) +[pharsalus:33367] *** Process received signal *** +[pharsalus:33367] Signal: Aborted (6) +[pharsalus:33367] Signal code: (-6) terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10270] *** Process received signal *** -[pharsalus:10270] Signal: Aborted (6) -[pharsalus:10270] Signal code: (-6) +[pharsalus:33356] *** Process received signal *** +[pharsalus:33356] Signal: Aborted (6) +[pharsalus:33356] Signal code: (-6) terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10272] *** Process received signal *** -[pharsalus:10272] Signal: Aborted (6) -[pharsalus:10272] Signal code: (-6) +[pharsalus:33359] *** Process received signal *** +[pharsalus:33359] Signal: Aborted (6) +[pharsalus:33359] Signal code: (-6) terminate called after throwing an instance of 'ATC::ATC_Error' -[pharsalus:10264] *** Process received signal *** -[pharsalus:10264] Signal: Aborted (6) -[pharsalus:10264] Signal code: (-6) -[pharsalus:10272] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10272] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10272] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10272] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10272] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10272] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10272] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10272] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10272] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10272] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10272] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10272] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10272] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10272] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10272] *** End of error message *** -[pharsalus:10268] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10268] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10268] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10268] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10268] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10268] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10268] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10268] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10268] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10268] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10268] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10268] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10268] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10268] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10268] *** End of error message *** -[pharsalus:10270] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10270] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10270] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10270] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10270] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10270] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10270] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10270] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10270] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10270] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10270] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10270] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10270] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10270] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10270] *** End of error message *** -[pharsalus:10264] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] -[pharsalus:10264] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] -[pharsalus:10264] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] -[pharsalus:10264] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] -[pharsalus:10264] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] -[pharsalus:10264] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] -[pharsalus:10264] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] -[pharsalus:10264] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68d540] -[pharsalus:10264] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b5709] -[pharsalus:10264] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x795e7b] -[pharsalus:10264] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x79795c] -[pharsalus:10264] [11] ../../../lmp_openmpi(main+0x49) [0x7a5899] -[pharsalus:10264] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] -[pharsalus:10264] [13] ../../../lmp_openmpi() [0x538069] -[pharsalus:10264] *** End of error message *** +[pharsalus:33363] *** Process received signal *** +[pharsalus:33363] Signal: Aborted (6) +[pharsalus:33363] Signal code: (-6) +[pharsalus:33367] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33367] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33367] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33367] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33367] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33367] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33367] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33367] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33367] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33367] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33367] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33367] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33367] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33367] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33367] *** End of error message *** +[pharsalus:33356] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33356] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33356] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33356] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33356] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33356] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33356] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33356] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33356] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33356] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33356] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33356] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33356] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33356] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33356] *** End of error message *** +[pharsalus:33359] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33359] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33359] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33359] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33359] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33359] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33359] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33359] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33359] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33359] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33359] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33359] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33359] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33359] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33359] *** End of error message *** +[pharsalus:33363] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500] +[pharsalus:33363] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5] +[pharsalus:33363] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085] +[pharsalus:33363] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d] +[pharsalus:33363] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6] +[pharsalus:33363] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13] +[pharsalus:33363] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96] +[pharsalus:33363] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x694a60] +[pharsalus:33363] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bcc29] +[pharsalus:33363] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x79e68b] +[pharsalus:33363] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7a016c] +[pharsalus:33363] [11] ../../../lmp_openmpi(main+0x49) [0x7ae0f9] +[pharsalus:33363] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd] +[pharsalus:33363] [13] ../../../lmp_openmpi() [0x53a009] +[pharsalus:33363] *** End of error message *** -------------------------------------------------------------------------- -mpirun noticed that process rank 2 with PID 10270 on node pharsalus exited on signal 6 (Aborted). +mpirun noticed that process rank 3 with PID 33367 on node pharsalus exited on signal 6 (Aborted). -------------------------------------------------------------------------- -3 total processes killed (some possibly by mpirun during cleanup) diff --git a/examples/USER/atc/mesh/gaussianIC2d_tet.screen b/examples/USER/atc/mesh/gaussianIC2d_tet.screen index 9bb12df53a..789fe57d7c 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_tet.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_tet.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -79,13 +79,13 @@ Step Temp PotEng AtC[2] AtC[4] 80 10.018854 -3732.6191 20.018692 21.657452 90 10.008439 -3732.4929 20.013835 21.653444 100 9.995993 -3732.3576 20.008205 21.649488 -Loop time of 41.7235 on 4 procs for 100 steps with 2304 atoms +Loop time of 41.8226 on 4 procs for 100 steps with 2304 atoms -Pair time (%) = 0.366258 (0.877822) +Pair time (%) = 0.376811 (0.900975) Neigh time (%) = 0 (0) -Comm time (%) = 0.397571 (0.952871) -Outpt time (%) = 0.0817724 (0.195987) -Other time (%) = 40.8779 (97.9733) +Comm time (%) = 0.128205 (0.306545) +Outpt time (%) = 0.0721631 (0.172546) +Other time (%) = 41.2454 (98.6199) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/kernel2d_hex.screen b/examples/USER/atc/mesh/kernel2d_hex.screen index 29b1c73296..2dac8257bd 100644 --- a/examples/USER/atc/mesh/kernel2d_hex.screen +++ b/examples/USER/atc/mesh/kernel2d_hex.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -56,15 +56,15 @@ Setting up run ... Memory usage per processor = 490.313 Mbytes Step CPU Temp 0 0 0 - 1 0.0049498081 0 - 2 0.013142824 0 -Loop time of 0.0131559 on 4 procs for 2 steps with 2304 atoms + 1 0.0049510002 0 + 2 0.013290882 0 +Loop time of 0.0133031 on 4 procs for 2 steps with 2304 atoms -Pair time (%) = 0.00890332 (67.6753) +Pair time (%) = 0.00893497 (67.1646) Neigh time (%) = 0 (0) -Comm time (%) = 0.000479043 (3.64126) -Outpt time (%) = 0.00257176 (19.5483) -Other time (%) = 0.00120181 (9.1351) +Comm time (%) = 0.000443518 (3.33395) +Outpt time (%) = 0.00268322 (20.1699) +Other time (%) = 0.00124139 (9.33155) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/kernel2d_tet.screen b/examples/USER/atc/mesh/kernel2d_tet.screen index 7536a10af8..256ad18ae4 100644 --- a/examples/USER/atc/mesh/kernel2d_tet.screen +++ b/examples/USER/atc/mesh/kernel2d_tet.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -52,15 +52,15 @@ Setting up run ... Memory usage per processor = 603.85 Mbytes Step CPU Temp 0 0 0 - 1 0.004887104 0 - 2 0.015377045 0 -Loop time of 0.0153884 on 4 procs for 2 steps with 2304 atoms + 1 0.0049540997 0 + 2 0.014386177 0 +Loop time of 0.0144055 on 4 procs for 2 steps with 2304 atoms -Pair time (%) = 0.00924021 (60.0465) +Pair time (%) = 0.00892383 (61.9474) Neigh time (%) = 0 (0) -Comm time (%) = 0.00127399 (8.27888) -Outpt time (%) = 0.00323975 (21.0532) -Other time (%) = 0.00163448 (10.6215) +Comm time (%) = 0.000519812 (3.60843) +Outpt time (%) = 0.0032984 (22.8968) +Other time (%) = 0.00166345 (11.5473) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/mesh2d_tet.screen b/examples/USER/atc/mesh/mesh2d_tet.screen index 885d2bb1f7..67bc328b2b 100644 --- a/examples/USER/atc/mesh/mesh2d_tet.screen +++ b/examples/USER/atc/mesh/mesh2d_tet.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -53,15 +53,15 @@ Setting up run ... Memory usage per processor = 11.9239 Mbytes Step CPU Temp 0 0 0 - 1 0.0049510002 0 - 2 0.014382839 0 -Loop time of 0.0144005 on 4 procs for 2 steps with 2304 atoms + 1 0.0050871372 0 + 2 0.01465106 0 +Loop time of 0.0146735 on 4 procs for 2 steps with 2304 atoms -Pair time (%) = 0.00893074 (62.017) +Pair time (%) = 0.00897056 (61.1345) Neigh time (%) = 0 (0) -Comm time (%) = 0.000444293 (3.08526) -Outpt time (%) = 0.00327641 (22.7521) -Other time (%) = 0.00174904 (12.1457) +Comm time (%) = 0.00056076 (3.82159) +Outpt time (%) = 0.0033372 (22.7431) +Other time (%) = 0.00180495 (12.3008) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/mesh/semicircle.screen b/examples/USER/atc/mesh/semicircle.screen index c46b63c4fc..1065301af8 100644 --- a/examples/USER/atc/mesh/semicircle.screen +++ b/examples/USER/atc/mesh/semicircle.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -109,13 +109,13 @@ Step Temp E_pair E_mol TotEng Press 300 10.255763 -5191.6455 0 -5094.8288 -564.44341 400 10.255763 -5185.5031 0 -5088.6864 -611.34498 500 10.255763 -5185.1021 0 -5088.2853 -686.81479 -Loop time of 11.0593 on 4 procs for 500 steps with 3168 atoms +Loop time of 8.85008 on 4 procs for 500 steps with 3168 atoms -Pair time (%) = 2.74711 (24.8398) -Neigh time (%) = 0.0633113 (0.57247) -Comm time (%) = 1.36527 (12.345) -Outpt time (%) = 0.000416458 (0.00376567) -Other time (%) = 6.88321 (62.239) +Pair time (%) = 2.42339 (27.3827) +Neigh time (%) = 0.0542718 (0.613235) +Comm time (%) = 0.651604 (7.36269) +Outpt time (%) = 0.000380278 (0.00429688) +Other time (%) = 5.72043 (64.6371) Nlocal: 792 ave 944 max 640 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -174,13 +174,13 @@ Step Temp E_pair E_mol TotEng Press 800 10.245262 -5181.8268 0 -5085.1092 -707.19351 900 10.342331 -5183.9012 0 -5086.2673 -667.21622 1000 10.446039 -5184.9612 0 -5086.3482 -647.13367 -Loop time of 27.5223 on 4 procs for 1000 steps with 3168 atoms +Loop time of 28.8873 on 4 procs for 1000 steps with 3168 atoms -Pair time (%) = 4.97271 (18.0679) -Neigh time (%) = 0.0969956 (0.352426) -Comm time (%) = 1.52383 (5.53671) -Outpt time (%) = 0.0563247 (0.204651) -Other time (%) = 20.8724 (75.8383) +Pair time (%) = 4.99263 (17.2831) +Neigh time (%) = 0.0909939 (0.314996) +Comm time (%) = 1.76148 (6.09779) +Outpt time (%) = 0.0562053 (0.194568) +Other time (%) = 21.986 (76.1095) Nlocal: 792 ave 944 max 640 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/molecule/harmonic_bonds.screen b/examples/USER/atc/molecule/harmonic_bonds.screen index ecb47032a4..90ab811636 100644 --- a/examples/USER/atc/molecule/harmonic_bonds.screen +++ b/examples/USER/atc/molecule/harmonic_bonds.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units lj lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 @@ -98,14 +98,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz 900 0.4864295 20.309827 -5.7089607 25.289491 0.18995702 -0.4389685 0.32204857 12.716563 ATC: computing bond matrix ...........done 1000 0.43059305 20.104384 -5.8079042 25.266707 -0.0082532778 0.34329484 0.20699648 12.673678 -Loop time of 2.34688 on 4 procs for 1000 steps with 2100 atoms +Loop time of 2.88003 on 4 procs for 1000 steps with 2100 atoms -Pair time (%) = 1.15294 (49.1264) -Bond time (%) = 0.108689 (4.63121) -Neigh time (%) = 0.312739 (13.3257) -Comm time (%) = 0.313989 (13.379) -Outpt time (%) = 0.0201802 (0.859875) -Other time (%) = 0.438347 (18.6778) +Pair time (%) = 1.18465 (41.1333) +Bond time (%) = 0.109605 (3.80568) +Neigh time (%) = 0.35628 (12.3707) +Comm time (%) = 0.630874 (21.9052) +Outpt time (%) = 0.0205886 (0.714877) +Other time (%) = 0.578028 (20.0702) Nlocal: 525 ave 530 max 523 min Histogram: 2 1 0 0 0 0 0 0 0 1 diff --git a/examples/USER/atc/molecule/in.polarize b/examples/USER/atc/molecule/in.polarize index 4d6e5457f0..d1c5812741 100755 --- a/examples/USER/atc/molecule/in.polarize +++ b/examples/USER/atc/molecule/in.polarize @@ -1,5 +1,6 @@ ### -log log.water +echo both +log log.polarize variable nstepsequil equal 1000000 variable nsteps equal 100 @@ -34,7 +35,7 @@ kspace_modify slab 3.0 pair_style lj/cut/coul/long 13.0 13.0 bond_style harmonic angle_style harmonic -read_data waterequil.data +read_data waterequil.init #velocity all create 0.0 482748 dist uniform diff --git a/examples/USER/atc/molecule/polarize.screen b/examples/USER/atc/molecule/polarize.screen index a22ae5c8f8..d8f9c105a4 100644 --- a/examples/USER/atc/molecule/polarize.screen +++ b/examples/USER/atc/molecule/polarize.screen @@ -1,4 +1,50 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) +log log.polarize + +variable nstepsequil equal 1000000 +variable nsteps equal 100 +variable temp equal 300.0 +variable tdamp equal 0.100 +variable x_dim equal 50 +variable y_dim equal 50 +variable z_fluid equal 37.7919 +variable efieldz equal -0.0723725329978652551934 +variable x_max equal ${x_dim}/2 +variable x_max equal 50/2 +variable y_max equal ${y_dim}/2 +variable y_max equal 50/2 +variable fluid_half_thickness equal ${z_fluid}/2 +variable fluid_half_thickness equal 37.791899999999998272/2 +variable buffer equal 2.45 +variable zhiwall equal ${fluid_half_thickness}+${buffer} +variable zhiwall equal 18.895949999999999136+${buffer} +variable zhiwall equal 18.895949999999999136+2.4500000000000001776 +variable zlowall equal -${fluid_half_thickness}-${buffer} +variable zlowall equal -18.895949999999999136-${buffer} +variable zlowall equal -18.895949999999999136-2.4500000000000001776 +variable zmaxatc equal ${fluid_half_thickness}+10 +variable zmaxatc equal 18.895949999999999136+10 +variable zmaxsub equal ${zmaxatc}-0.1 +variable zmaxsub equal 28.895949999999999136-0.1 +variable zmaxsup equal ${zmaxatc}+0.1 +variable zmaxsup equal 28.895949999999999136+0.1 + +variable cellatc equal 5 + + +units metal +atom_style full +dimension 3 +newton off +neighbor 2 bin +neigh_modify every 1 delay 1 check no +boundary p p f +kspace_style pppm 1e-5 +kspace_modify slab 3.0 +pair_style lj/cut/coul/long 13.0 13.0 +bond_style harmonic +angle_style harmonic +read_data waterequil.init Scanning data file ... 2 = max bonds/atom 1 = max angles/atom @@ -14,13 +60,257 @@ Finding 1-2 1-3 1-4 neighbors ... 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors + + +#velocity all create 0.0 482748 dist uniform + +lattice sc 0.05 Lattice spacing in x,y,z = 0.05 0.05 0.05 + +#region ATC block EDGE EDGE EDGE EDGE -${zmaxatc} ${zmaxatc} units box +#variable nelemelec equal round(2*${zmaxatc}/0.05) +region ATC block EDGE EDGE EDGE EDGE EDGE EDGE units box +# region ATC block EDGE EDGE EDGE EDGE 0.0 0.05 units box +#region ATC block -${fem_atc} ${fem_atc} -${fem_atc} ${fem_atc} -${fem_atc} ${fem_atc} units box +variable nelem equal 2 +# variable nelem equal 1 + +group water type 1 2 9474 atoms in group water +group hyd type 1 6316 atoms in group hyd +group oxy type 2 3158 atoms in group oxy + +timestep 0.0005 +dielectric 1.0 + +pair_coeff 1 * 0.0 0.0 +pair_coeff 2 2 0.006596 3.1507 + +bond_coeff 1 19.513855 0.957200 + +angle_coeff 1 2.385027 104.519997 + +special_bonds amber Finding 1-2 1-3 1-4 neighbors ... 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors -ERROR: Invalid fix style (../modify.cpp:714) + +#fix 2 all nvt temp ${temp} ${temp} ${tdamp} + +fix lowall oxy wall/lj1043 zlo ${zlowall} 0.1351 3.1507 11.0275 units box +fix lowall oxy wall/lj1043 zlo -21.345949999999998425 0.1351 3.1507 11.0275 units box +fix hiwall oxy wall/lj1043 zhi ${zhiwall} 0.1351 3.1507 11.0275 units box +fix hiwall oxy wall/lj1043 zhi 21.345949999999998425 0.1351 3.1507 11.0275 units box + +fix efield all efield 0. 0. v_efieldz + +# assign SHAKE fixes +fix 1 all shake 0.00001 500 5000 b 1 a 1 +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 3158 = # of frozen angles + +thermo 100 +thermo_style custom step temp ke pe etotal f_efield f_lowall f_hiwall + +variable dumpfreq equal 1 + +#dump 1 all atom 500 waterequil.dump +#dump_modify 1 image yes scale no flush yes + +#run ${nstepsequil} + +#write_restart waterequil.restart + +#unfix 2 +fix 3 all nve + +fix AtC all atc hardy +ATC: constructing kernel field estimate + ATC: version 2.0 + ATC: peratom PE compute created with ID: 3 +fix_modify AtC mesh create 1 1 ${nelem} ATC p p f +fix_modify AtC mesh create 1 1 2 ATC p p f + ATC: created uniform mesh with 12 nodes, 3 unique nodes, and 2 elements +#fix_modify AtC_half mesh create 1 1 ${nelem} ATC p p f +fix_modify AtC kernel cell 25 25 ${cellatc} +fix_modify AtC kernel cell 25 25 5 +fix_modify AtC atom_element_map eulerian ${dumpfreq} +fix_modify AtC atom_element_map eulerian 1 +fix_modify AtC fields none +fix_modify AtC fields add dipole_moment mass_density +fix_modify AtC add_molecule small Water water +fix_modify AtC output polarizeFE ${dumpfreq} text vector_components +fix_modify AtC output polarizeFE 1 text vector_components + ATC: Warning : text output can create _LARGE_ files + ATC: output custom names: + +run ${nsteps} +run 100 +PPPM initialization ... + G vector (1/distance) = 0.229056 + grid = 30 30 64 + stencil order = 5 + estimated absolute RMS force accuracy = 0.000159261 + estimated relative force accuracy = 1.10601e-05 + using double precision FFTs + 3d grid and FFT values/proc = 31944 14400 +Setting up run ... +SHAKE stats (type/ave/delta) on step 0 + 1 0.9572 3.63187e-08 + 1 104.52 3.67915e-06 + ATC: computing kernel matrix molecule ...done +Memory usage per processor = 50.0731 Mbytes +Step Temp KinEng PotEng TotEng efield lowall hiwall + 0 295.19689 240.96267 -1265.6426 -1024.6799 0 -25.236036 -26.079483 + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + ATC: computing kernel matrix molecule ...done + 100 296.18885 241.77239 -1266.3101 -1024.5377 0 -25.105524 -26.164269 +Loop time of 45.5704 on 4 procs for 100 steps with 9474 atoms + +Pair time (%) = 16.3605 (35.9017) +Bond time (%) = 0.00160581 (0.00352379) +Kspce time (%) = 6.05084 (13.278) +Neigh time (%) = 19.7865 (43.4197) +Comm time (%) = 0.413389 (0.907142) +Outpt time (%) = 0.000264287 (0.000579953) +Other time (%) = 2.95726 (6.48942) + +FFT time (% of Kspce) = 0.787418 (13.0134) +FFT Gflps 3d (1d only) = 1.60365 5.42005 + +Nlocal: 2368.5 ave 2387 max 2357 min +Histogram: 1 1 0 0 1 0 0 0 0 1 +Nghost: 9049.75 ave 9086 max 9029 min +Histogram: 2 0 0 0 1 0 0 0 0 1 +Neighs: 1.94028e+06 ave 1.95668e+06 max 1.92845e+06 min +Histogram: 1 0 1 1 0 0 0 0 0 1 +FullNghs: 2.74796e+06 ave 2.77359e+06 max 2.72966e+06 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 10991852 +Ave neighs/atom = 1160.21 +Ave special neighs/atom = 2 +Neighbor list builds = 100 +Dangerous builds = 0 + + +#fix AtCH hyd atc field +#fix_modify AtCH mesh create 1 1 ${nelemelec} ATC p p f +#fix_modify AtCH atom_element_map eulerian ${dumpfreq} +#fix_modify AtCH fields add number_density +#fix_modify AtCH output FEH ${dumpfreq} text binary + +#fix AtCO oxy atc field +#fix_modify AtCO mesh create 1 1 ${nelemelec} ATC p p f +#fix_modify AtCO atom_element_map eulerian ${dumpfreq} +#fix_modify AtCO fields add number_density +#fix_modify AtCO output FEO ${dumpfreq} text binary + +#run ${nsteps} + +#write_restart waterendpolarize.restart diff --git a/examples/USER/atc/molecule/quartic_bonds.screen b/examples/USER/atc/molecule/quartic_bonds.screen index 3dfaf03668..d07749dbb6 100644 --- a/examples/USER/atc/molecule/quartic_bonds.screen +++ b/examples/USER/atc/molecule/quartic_bonds.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units lj lattice sc 1.0 Lattice spacing in x,y,z = 1 1 1 @@ -91,14 +91,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz 300 0.60702877 -4.114999 -5.4634339 0.43832539 -0.05969492 -0.37357729 0.1227012 12.887908 ATC: computing bond matrix ..........done 400 0.67773634 -4.0068285 -5.5021915 0.47924261 0.5562405 0.24275905 0.4181606 12.828709 -Loop time of 20.5487 on 4 procs for 400 steps with 2100 atoms +Loop time of 21.4052 on 4 procs for 400 steps with 2100 atoms -Pair time (%) = 0.466344 (2.26946) -Bond time (%) = 0.021544 (0.104843) -Neigh time (%) = 0.106401 (0.517798) -Comm time (%) = 0.196994 (0.958666) -Outpt time (%) = 0.00453418 (0.0220655) -Other time (%) = 19.7529 (96.1272) +Pair time (%) = 0.455854 (2.12964) +Bond time (%) = 0.022021 (0.102877) +Neigh time (%) = 0.112512 (0.525627) +Comm time (%) = 0.165305 (0.772266) +Outpt time (%) = 0.00448334 (0.0209451) +Other time (%) = 20.6451 (96.4486) Nlocal: 525 ave 528 max 522 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/molecule/water.screen b/examples/USER/atc/molecule/water.screen index d2423b6371..f452fb3446 100644 --- a/examples/USER/atc/molecule/water.screen +++ b/examples/USER/atc/molecule/water.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Scanning data file ... 2 = max bonds/atom 1 = max angles/atom @@ -30,6 +30,11 @@ ATC: constructing electrostatic species coupling with parameter file water.mat ATC: creating fem_efield extrinsic model ATC: 1 materials defined from water.mat ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements +Finding SHAKE clusters ... + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 903 = # of frozen angles ATC: Warning : text output can create _LARGE_ files ATC: output custom names: NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationHyd @@ -53,43 +58,43 @@ Setting up run ... ATC: WARNING: all initial conditions for species_concentration have not been defined and the undefined are assumed zero ATC: WARNING: material: [water] cannot find mass_density ATC: WARNING: physics model: [species electrostatic], material: [water] does not provide all interfaces for physics and will be treated as null -Memory usage per processor = 109.05 Mbytes +Memory usage per processor = 110.158 Mbytes Step Temp E_pair E_mol TotEng Press - 0 197.00275 -442.89515 0.59348399 -373.34352 21627.063 - 100 829.3047 -532.01992 298.21091 56.477887 47888.516 - 200 742.78324 -696.73237 968.19413 531.46299 -41757.145 - 300 1194.0466 -640.77501 416.31161 193.49647 -47297.597 - 400 722.14402 -655.95913 486.9587 83.776311 -117009.94 - 500 856.93093 -774.82666 955.23125 480.36167 -144380.28 - 600 614.34783 -818.49346 1205.9216 602.47228 -170076.9 - 700 738.19704 -704.05013 689.90234 244.2481 -138086.85 - 800 899.87085 -671.8463 565.65986 208.80118 -105587 - 900 906.34218 -708.2316 826.83201 435.85323 -84326.936 - 1000 920.33455 -635.04397 592.63924 279.74592 -40120.926 -Loop time of 65.5694 on 4 procs for 1000 steps with 2709 atoms + 0 295.5587 -442.89515 0 -373.937 -131998.23 + 100 290.87863 -434.43358 0 -366.56736 -44230.026 + 200 291.92834 -434.76926 0 -366.65812 -44008.69 + 300 300.25145 -435.04826 0 -364.99523 -44050.489 + 400 295.94333 -436.37626 0 -367.32837 -44134.004 + 500 291.82014 -433.60004 0 -365.51415 -43960.556 + 600 297.07921 -434.96259 0 -365.64968 -44403.145 + 700 290.21983 -434.02012 0 -366.30761 -44175.149 + 800 291.85669 -434.29732 0 -366.2029 -44436.275 + 900 301.54816 -436.20597 0 -365.85039 -44253.686 + 1000 295.98791 -434.24829 0 -365.19 -43743.988 +Loop time of 64.2344 on 4 procs for 1000 steps with 2709 atoms -Pair time (%) = 52.5051 (80.0756) -Bond time (%) = 0.14109 (0.215176) -Kspce time (%) = 8.3972 (12.8066) -Neigh time (%) = 1.53506 (2.34113) -Comm time (%) = 0.915804 (1.39669) -Outpt time (%) = 0.0142876 (0.02179) -Other time (%) = 2.06087 (3.14303) +Pair time (%) = 52.3703 (81.5299) +Bond time (%) = 0.00628233 (0.00978032) +Kspce time (%) = 7.34014 (11.4271) +Neigh time (%) = 1.05395 (1.64079) +Comm time (%) = 0.661233 (1.02941) +Outpt time (%) = 0.029508 (0.045938) +Other time (%) = 2.77304 (4.31707) -FFT time (% of Kspce) = 0.687578 (8.18818) -FFT Gflps 3d (1d only) = 1.47096 3.5009 +FFT time (% of Kspce) = 0.857083 (11.6767) +FFT Gflps 3d (1d only) = 1.18005 3.49919 -Nlocal: 677.25 ave 694 max 650 min -Histogram: 1 0 0 0 0 1 0 0 1 1 -Nghost: 11513.2 ave 11662 max 11354 min -Histogram: 1 0 0 1 0 0 1 0 0 1 -Neighs: 821091 ave 848197 max 781864 min -Histogram: 1 0 0 0 1 0 0 0 0 2 -FullNghs: 963818 ave 999880 max 913538 min -Histogram: 1 0 0 0 1 0 0 0 1 1 +Nlocal: 677.25 ave 699 max 659 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +Nghost: 11513.2 ave 11625 max 11415 min +Histogram: 2 0 0 0 0 0 0 0 1 1 +Neighs: 820083 ave 844320 max 799220 min +Histogram: 1 0 1 0 0 1 0 0 0 1 +FullNghs: 963001 ave 994085 max 936561 min +Histogram: 1 0 1 0 0 1 0 0 0 1 -Total # of neighbors = 3855272 -Ave neighs/atom = 1423.13 +Total # of neighbors = 3852004 +Ave neighs/atom = 1421.93 Ave special neighs/atom = 2 -Neighbor list builds = 23 +Neighbor list builds = 15 Dangerous builds = 0 diff --git a/examples/USER/atc/thermal/bar1d.screen b/examples/USER/atc/thermal/bar1d.screen index cf86098a45..fd1cd18e27 100644 --- a/examples/USER/atc/thermal/bar1d.screen +++ b/examples/USER/atc/thermal/bar1d.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) # create domain #lattice type reduced density rho* = 4*(sigma/a)^3, where N=4 for fcc, s = 3.405 A (Wagner) and a = 5.25 A (Ashcroft & Mermin, p. 70) # NOTE following 3 lines added for restart @@ -64,17 +64,17 @@ Setting up run ... Memory usage per processor = 51.6077 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.72 -2537.6764 -2606.3542 412.06718 20 20 - 200 2 -2584.8754 -2653.5532 412.06718 20 20 + 100 0.92 -2537.6764 -2606.3542 412.06718 20 20 + 200 1.8 -2584.8754 -2653.5532 412.06718 20 20 300 2.7 -2575.3126 -2643.9904 412.06718 20 20 - 400 3.4 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.38122 on 4 procs for 400 steps with 1440 atoms + 400 3.7 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 3.73614 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.42201 (42.0562) -Neigh time (%) = 0.579663 (17.1436) -Comm time (%) = 0.563836 (16.6755) -Outpt time (%) = 0.00162256 (0.0479874) -Other time (%) = 0.814084 (24.0766) +Pair time (%) = 1.50023 (40.1546) +Neigh time (%) = 0.635508 (17.0097) +Comm time (%) = 0.685169 (18.3389) +Outpt time (%) = 0.00165808 (0.0443795) +Other time (%) = 0.913575 (24.4524) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -113,113 +113,113 @@ Setting up run ... Memory usage per processor = 58.8926 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 401 0.011 -2573.5379 -2642.2158 429.25134 20.000012 21.53912 - 402 0.017 -2573.4004 -2642.3419 429.29708 20.076799 21.541169 - 403 0.023 -2573.3868 -2642.4862 429.33475 20.122758 21.542857 - 404 0.03 -2573.3802 -2642.6479 429.37421 20.171764 21.544624 - 405 0.036 -2573.3733 -2642.8193 429.41377 20.223699 21.546397 - 406 0.042 -2573.3728 -2643.0062 429.45349 20.278247 21.548176 - 407 0.048 -2573.3755 -2643.204 429.49335 20.335089 21.549963 - 408 0.054 -2573.3816 -2643.412 429.53339 20.393863 21.551756 - 409 0.06 -2573.3884 -2643.6259 429.57359 20.454205 21.553557 - 410 0.088 -2573.3953 -2643.8441 429.61398 20.515714 21.555367 - 411 0.094 -2573.4089 -2644.0714 429.65455 20.577971 21.557184 - 412 0.1 -2573.4267 -2644.3041 429.6953 20.640548 21.55901 - 413 0.11 -2573.4529 -2644.5448 429.73625 20.702991 21.560845 - 414 0.11 -2573.4717 -2644.7759 429.7774 20.764845 21.562688 - 415 0.12 -2573.5043 -2645.0173 429.81873 20.825642 21.56454 - 416 0.12 -2573.5302 -2645.2467 429.86025 20.884902 21.5664 - 417 0.13 -2573.5593 -2645.4724 429.90195 20.942141 21.568269 - 418 0.14 -2573.5932 -2645.6943 429.94383 20.996891 21.570145 - 419 0.14 -2573.6251 -2645.904 429.98588 21.048675 21.572029 - 420 0.17 -2573.6624 -2646.1074 430.02808 21.097055 21.57392 - 421 0.18 -2573.6984 -2646.2964 430.07043 21.141602 21.575817 - 422 0.18 -2573.7375 -2646.474 430.11292 21.18192 21.57772 - 423 0.19 -2573.7763 -2646.6355 430.15552 21.217657 21.579629 - 424 0.2 -2573.8162 -2646.7812 430.19823 21.248493 21.581543 - 425 0.2 -2573.8561 -2646.9093 430.24102 21.274165 21.58346 - 426 0.21 -2573.8966 -2647.0195 430.28388 21.294459 21.58538 - 427 0.22 -2573.9335 -2647.1071 430.32678 21.309211 21.587302 - 428 0.22 -2573.9753 -2647.1802 430.36971 21.318326 21.589225 - 429 0.23 -2574.0177 -2647.2343 430.41264 21.321759 21.591149 - 430 0.26 -2574.0542 -2647.2632 430.45557 21.319529 21.593072 - 431 0.26 -2574.0893 -2647.2714 430.49845 21.311706 21.594993 - 432 0.27 -2574.1218 -2647.2584 430.54128 21.298422 21.596912 - 433 0.28 -2574.1494 -2647.2222 430.58404 21.279877 21.598828 - 434 0.28 -2574.1718 -2647.1636 430.62669 21.256291 21.600739 - 435 0.29 -2574.1959 -2647.0904 430.66924 21.227951 21.602645 - 436 0.29 -2574.2185 -2647.0005 430.71165 21.195192 21.604545 - 437 0.3 -2574.2382 -2646.8938 430.75391 21.158381 21.606438 - 438 0.31 -2574.2544 -2646.7711 430.796 21.117926 21.608324 - 439 0.31 -2574.2684 -2646.6352 430.83792 21.074254 21.610202 - 440 0.34 -2574.2803 -2646.4876 430.87965 21.027836 21.612072 - 441 0.35 -2574.29 -2646.3302 430.92117 20.979146 21.613932 - 442 0.35 -2574.2973 -2646.1642 430.96249 20.928684 21.615783 - 443 0.36 -2574.2996 -2645.9888 431.00359 20.876959 21.617625 - 444 0.37 -2574.3031 -2645.8122 431.04447 20.824481 21.619456 - 445 0.37 -2574.3006 -2645.6285 431.08512 20.771751 21.621277 - 446 0.38 -2574.3011 -2645.4489 431.12555 20.719271 21.623089 - 447 0.39 -2574.2997 -2645.2697 431.16576 20.667516 21.62489 - 448 0.39 -2574.2971 -2645.0935 431.20574 20.616927 21.626681 - 449 0.4 -2574.2869 -2644.915 431.24551 20.567927 21.628463 - 450 0.43 -2574.2793 -2644.7458 431.28506 20.520897 21.630235 - 451 0.43 -2574.2719 -2644.5849 431.32441 20.476174 21.631998 - 452 0.44 -2574.2668 -2644.4351 431.36357 20.434037 21.633752 - 453 0.45 -2574.2579 -2644.2912 431.40254 20.394702 21.635498 - 454 0.45 -2574.2474 -2644.1558 431.44133 20.358337 21.637236 - 455 0.46 -2574.2432 -2644.0372 431.47995 20.32504 21.638967 - 456 0.47 -2574.2322 -2643.9226 431.51842 20.294867 21.64069 - 457 0.47 -2574.2189 -2643.8163 431.55675 20.267801 21.642407 - 458 0.48 -2574.2071 -2643.7221 431.59494 20.243771 21.644118 - 459 0.49 -2574.1934 -2643.6358 431.633 20.222664 21.645824 - 460 0.51 -2574.1793 -2643.5588 431.67095 20.204321 21.647524 - 461 0.52 -2574.1703 -2643.4956 431.70879 20.188542 21.649219 - 462 0.53 -2574.1553 -2643.4345 431.74654 20.175109 21.65091 - 463 0.53 -2574.1453 -2643.3856 431.78419 20.163775 21.652597 - 464 0.54 -2574.1349 -2643.3426 431.82176 20.154293 21.654281 - 465 0.55 -2574.1233 -2643.3039 431.85926 20.146405 21.65596 - 466 0.55 -2574.1118 -2643.2699 431.89667 20.139872 21.657637 - 467 0.56 -2574.1002 -2643.2397 431.93402 20.134447 21.65931 - 468 0.56 -2574.0858 -2643.2098 431.97129 20.129927 21.66098 - 469 0.57 -2574.0679 -2643.1789 432.0085 20.126126 21.662647 - 470 0.6 -2574.0569 -2643.1567 432.04565 20.12288 21.664311 - 471 0.61 -2574.045 -2643.1352 432.08273 20.12008 21.665973 - 472 0.61 -2574.037 -2643.1188 432.11976 20.117624 21.667631 - 473 0.62 -2574.0257 -2643.1002 432.15672 20.115487 21.669287 - 474 0.62 -2574.0093 -2643.0774 432.19362 20.113646 21.67094 - 475 0.63 -2573.9926 -2643.0555 432.23046 20.112125 21.672591 - 476 0.64 -2573.9757 -2643.0347 432.26724 20.110991 21.674239 - 477 0.64 -2573.9616 -2643.0183 432.30397 20.110332 21.675884 - 478 0.65 -2573.9411 -2642.9975 432.34064 20.110255 21.677527 - 479 0.66 -2573.9247 -2642.9833 432.37726 20.110902 21.679168 - 480 0.69 -2573.9059 -2642.9698 432.41383 20.112418 21.680807 - 481 0.69 -2573.8934 -2642.966 432.45036 20.114955 21.682443 - 482 0.7 -2573.8763 -2642.9617 432.48684 20.118662 21.684078 - 483 0.7 -2573.8572 -2642.9598 432.52329 20.12368 21.685711 - 484 0.71 -2573.849 -2642.9738 432.55971 20.130144 21.687342 - 485 0.72 -2573.8322 -2642.9844 432.59611 20.138143 21.688973 - 486 0.72 -2573.8196 -2643.0048 432.63249 20.14774 21.690603 - 487 0.73 -2573.8071 -2643.0308 432.66886 20.158959 21.692232 - 488 0.74 -2573.7953 -2643.063 432.70522 20.171771 21.693861 - 489 0.74 -2573.7877 -2643.1046 432.74158 20.186108 21.695491 - 490 0.77 -2573.7797 -2643.1507 432.77796 20.201849 21.69712 - 491 0.78 -2573.775 -2643.2042 432.81435 20.2188 21.698751 - 492 0.78 -2573.7691 -2643.2599 432.85076 20.236743 21.700382 - 493 0.79 -2573.7648 -2643.3196 432.88719 20.255394 21.702014 - 494 0.79 -2573.7622 -2643.3825 432.92365 20.274433 21.703647 - 495 0.8 -2573.7617 -2643.4475 432.96013 20.293506 21.705282 - 496 0.81 -2573.7632 -2643.5133 432.99665 20.312253 21.706918 - 497 0.81 -2573.7622 -2643.5743 433.03319 20.330297 21.708555 - 498 0.82 -2573.7649 -2643.6353 433.06975 20.347265 21.710193 - 499 0.83 -2573.7697 -2643.6933 433.10634 20.362796 21.711833 - 500 0.85 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 -Loop time of 0.854757 on 4 procs for 100 steps with 1440 atoms + 401 0.012 -2573.5379 -2642.2158 429.25134 20.000012 21.53912 + 402 0.018 -2573.4004 -2642.3419 429.29708 20.076799 21.541169 + 403 0.025 -2573.3868 -2642.4862 429.33475 20.122758 21.542857 + 404 0.031 -2573.3802 -2642.6479 429.37421 20.171764 21.544624 + 405 0.037 -2573.3733 -2642.8193 429.41377 20.223699 21.546397 + 406 0.044 -2573.3728 -2643.0062 429.45349 20.278247 21.548176 + 407 0.05 -2573.3755 -2643.204 429.49335 20.335089 21.549963 + 408 0.056 -2573.3816 -2643.412 429.53339 20.393863 21.551756 + 409 0.062 -2573.3884 -2643.6259 429.57359 20.454205 21.553557 + 410 0.12 -2573.3953 -2643.8441 429.61398 20.515714 21.555367 + 411 0.13 -2573.4089 -2644.0714 429.65455 20.577971 21.557184 + 412 0.14 -2573.4267 -2644.3041 429.6953 20.640548 21.55901 + 413 0.16 -2573.4529 -2644.5448 429.73625 20.702991 21.560845 + 414 0.17 -2573.4717 -2644.7759 429.7774 20.764845 21.562688 + 415 0.18 -2573.5043 -2645.0173 429.81873 20.825642 21.56454 + 416 0.19 -2573.5302 -2645.2467 429.86025 20.884902 21.5664 + 417 0.21 -2573.5593 -2645.4724 429.90195 20.942141 21.568269 + 418 0.22 -2573.5932 -2645.6943 429.94383 20.996891 21.570145 + 419 0.23 -2573.6251 -2645.904 429.98588 21.048675 21.572029 + 420 0.29 -2573.6624 -2646.1074 430.02808 21.097055 21.57392 + 421 0.29 -2573.6984 -2646.2964 430.07043 21.141602 21.575817 + 422 0.3 -2573.7375 -2646.474 430.11292 21.18192 21.57772 + 423 0.31 -2573.7763 -2646.6355 430.15552 21.217657 21.579629 + 424 0.31 -2573.8162 -2646.7812 430.19823 21.248493 21.581543 + 425 0.32 -2573.8561 -2646.9093 430.24102 21.274165 21.58346 + 426 0.32 -2573.8966 -2647.0195 430.28388 21.294459 21.58538 + 427 0.33 -2573.9335 -2647.1071 430.32678 21.309211 21.587302 + 428 0.34 -2573.9753 -2647.1802 430.36971 21.318326 21.589225 + 429 0.34 -2574.0177 -2647.2343 430.41264 21.321759 21.591149 + 430 0.37 -2574.0542 -2647.2632 430.45557 21.319529 21.593072 + 431 0.38 -2574.0893 -2647.2714 430.49845 21.311706 21.594993 + 432 0.38 -2574.1218 -2647.2584 430.54128 21.298422 21.596912 + 433 0.39 -2574.1494 -2647.2222 430.58404 21.279877 21.598828 + 434 0.4 -2574.1718 -2647.1636 430.62669 21.256291 21.600739 + 435 0.4 -2574.1959 -2647.0904 430.66924 21.227951 21.602645 + 436 0.41 -2574.2185 -2647.0005 430.71165 21.195192 21.604545 + 437 0.42 -2574.2382 -2646.8938 430.75391 21.158381 21.606438 + 438 0.42 -2574.2544 -2646.7711 430.796 21.117926 21.608324 + 439 0.43 -2574.2684 -2646.6352 430.83792 21.074254 21.610202 + 440 0.46 -2574.2803 -2646.4876 430.87965 21.027836 21.612072 + 441 0.46 -2574.29 -2646.3302 430.92117 20.979146 21.613932 + 442 0.47 -2574.2973 -2646.1642 430.96249 20.928684 21.615783 + 443 0.48 -2574.2996 -2645.9888 431.00359 20.876959 21.617625 + 444 0.48 -2574.3031 -2645.8122 431.04447 20.824481 21.619456 + 445 0.49 -2574.3006 -2645.6285 431.08512 20.771751 21.621277 + 446 0.5 -2574.3011 -2645.4489 431.12555 20.719271 21.623089 + 447 0.5 -2574.2997 -2645.2697 431.16576 20.667516 21.62489 + 448 0.51 -2574.2971 -2645.0935 431.20574 20.616927 21.626681 + 449 0.51 -2574.2869 -2644.915 431.24551 20.567927 21.628463 + 450 0.57 -2574.2793 -2644.7458 431.28506 20.520897 21.630235 + 451 0.58 -2574.2719 -2644.5849 431.32441 20.476174 21.631998 + 452 0.59 -2574.2668 -2644.4351 431.36357 20.434037 21.633752 + 453 0.59 -2574.2579 -2644.2912 431.40254 20.394702 21.635498 + 454 0.6 -2574.2474 -2644.1558 431.44133 20.358337 21.637236 + 455 0.6 -2574.2432 -2644.0372 431.47995 20.32504 21.638967 + 456 0.61 -2574.2322 -2643.9226 431.51842 20.294867 21.64069 + 457 0.62 -2574.2189 -2643.8163 431.55675 20.267801 21.642407 + 458 0.62 -2574.2071 -2643.7221 431.59494 20.243771 21.644118 + 459 0.63 -2574.1934 -2643.6358 431.633 20.222664 21.645824 + 460 0.66 -2574.1793 -2643.5588 431.67095 20.204321 21.647524 + 461 0.67 -2574.1703 -2643.4956 431.70879 20.188542 21.649219 + 462 0.67 -2574.1553 -2643.4345 431.74654 20.175109 21.65091 + 463 0.68 -2574.1453 -2643.3856 431.78419 20.163775 21.652597 + 464 0.69 -2574.1349 -2643.3426 431.82176 20.154293 21.654281 + 465 0.71 -2574.1233 -2643.3039 431.85926 20.146405 21.65596 + 466 0.72 -2574.1118 -2643.2699 431.89667 20.139872 21.657637 + 467 0.73 -2574.1002 -2643.2397 431.93402 20.134447 21.65931 + 468 0.74 -2574.0858 -2643.2098 431.97129 20.129927 21.66098 + 469 0.75 -2574.0679 -2643.1789 432.0085 20.126126 21.662647 + 470 0.77 -2574.0569 -2643.1567 432.04565 20.12288 21.664311 + 471 0.78 -2574.045 -2643.1352 432.08273 20.12008 21.665973 + 472 0.79 -2574.037 -2643.1188 432.11976 20.117624 21.667631 + 473 0.79 -2574.0257 -2643.1002 432.15672 20.115487 21.669287 + 474 0.8 -2574.0093 -2643.0774 432.19362 20.113646 21.67094 + 475 0.81 -2573.9926 -2643.0555 432.23046 20.112125 21.672591 + 476 0.81 -2573.9757 -2643.0347 432.26724 20.110991 21.674239 + 477 0.82 -2573.9616 -2643.0183 432.30397 20.110332 21.675884 + 478 0.83 -2573.9411 -2642.9975 432.34064 20.110255 21.677527 + 479 0.83 -2573.9247 -2642.9833 432.37726 20.110902 21.679168 + 480 0.86 -2573.9059 -2642.9698 432.41383 20.112418 21.680807 + 481 0.87 -2573.8934 -2642.966 432.45036 20.114955 21.682443 + 482 0.88 -2573.8763 -2642.9617 432.48684 20.118662 21.684078 + 483 0.9 -2573.8572 -2642.9598 432.52329 20.12368 21.685711 + 484 0.91 -2573.849 -2642.9738 432.55971 20.130144 21.687342 + 485 0.92 -2573.8322 -2642.9844 432.59611 20.138143 21.688973 + 486 0.93 -2573.8196 -2643.0048 432.63249 20.14774 21.690603 + 487 0.93 -2573.8071 -2643.0308 432.66886 20.158959 21.692232 + 488 0.94 -2573.7953 -2643.063 432.70522 20.171771 21.693861 + 489 0.95 -2573.7877 -2643.1046 432.74158 20.186108 21.695491 + 490 0.98 -2573.7797 -2643.1507 432.77796 20.201849 21.69712 + 491 0.98 -2573.775 -2643.2042 432.81435 20.2188 21.698751 + 492 0.99 -2573.7691 -2643.2599 432.85076 20.236743 21.700382 + 493 0.99 -2573.7648 -2643.3196 432.88719 20.255394 21.702014 + 494 1 -2573.7622 -2643.3825 432.92365 20.274433 21.703647 + 495 1 -2573.7617 -2643.4475 432.96013 20.293506 21.705282 + 496 1 -2573.7632 -2643.5133 432.99665 20.312253 21.706918 + 497 1 -2573.7622 -2643.5743 433.03319 20.330297 21.708555 + 498 1 -2573.7649 -2643.6353 433.06975 20.347265 21.710193 + 499 1 -2573.7697 -2643.6933 433.10634 20.362796 21.711833 + 500 1.1 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 +Loop time of 1.06083 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.361469 (42.2891) -Neigh time (%) = 0.142636 (16.6873) -Comm time (%) = 0.0583611 (6.8278) -Outpt time (%) = 0.0379051 (4.4346) -Other time (%) = 0.254386 (29.7612) +Pair time (%) = 0.380326 (35.8518) +Neigh time (%) = 0.1581 (14.9034) +Comm time (%) = 0.152277 (14.3545) +Outpt time (%) = 0.0475721 (4.48442) +Other time (%) = 0.322555 (30.4059) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -251,113 +251,113 @@ Setting up run ... Memory usage per processor = 58.8926 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.7738 -2643.7447 433.14294 20.376549 21.713472 - 100 0.79 -2573.654 -2645.0562 436.6146 20.793359 21.86901 - 200 1.7 -2574.0035 -2642.057 439.70235 19.818183 22.007349 - 300 2.6 -2573.5186 -2646.5507 442.73301 21.268004 22.143129 - 400 3.6 -2573.2662 -2641.032 445.39809 19.734394 22.262531 - 500 4.9 -2573.5673 -2644.7553 447.93109 20.730998 22.376015 - 600 5.8 -2572.9368 -2641.5818 450.33706 19.990452 22.483808 - 700 6.6 -2573.2457 -2642.9406 452.61859 20.296182 22.586025 - 800 7.8 -2573.215 -2642.7311 454.75264 20.244128 22.681635 - 900 9.2 -2572.7227 -2643.5215 456.77865 20.617654 22.772405 - 1000 11 -2572.411 -2644.5969 458.68289 21.021605 22.857719 - 1100 12 -2571.4099 -2642.08 460.52888 20.580181 22.940424 - 1200 13 -2570.5495 -2641.7296 462.26173 20.728698 23.01806 - 1300 14 -2570.2491 -2640.8115 463.9083 20.548784 23.09183 - 1400 15 -2570.159 -2641.2853 465.40156 20.713007 23.158731 - 1500 16 -2569.5061 -2642.2055 467.00405 21.171116 23.230527 - 1600 17 -2568.7522 -2639.5247 468.45299 20.609988 23.295442 - 1700 18 -2569.1809 -2642.0975 469.79048 21.23439 23.355365 - 1800 19 -2568.7484 -2643.2103 471.10946 21.684386 23.414458 - 1900 20 -2568.2581 -2641.5017 472.49875 21.329637 23.476701 - 2000 21 -2568.192 -2641.4647 473.7794 21.338078 23.534077 - 2100 22 -2568.0746 -2639.9335 474.99711 20.926347 23.588633 - 2200 22 -2567.2717 -2642.2868 476.13779 21.845489 23.639738 - 2300 23 -2566.7209 -2639.9022 477.31159 21.311461 23.692327 - 2400 24 -2566.6054 -2638.8118 478.44655 21.027558 23.743176 - 2500 25 -2565.7629 -2639.6423 479.55196 21.514764 23.792701 - 2600 26 -2565.9248 -2642.5794 480.54223 22.322945 23.837067 - 2700 26 -2564.9995 -2640.0503 481.61938 21.855895 23.885326 + 100 0.96 -2573.654 -2645.0562 436.6146 20.793359 21.86901 + 200 2.2 -2574.0035 -2642.057 439.70235 19.818183 22.007349 + 300 3.8 -2573.5186 -2646.5507 442.73301 21.268004 22.143129 + 400 4.6 -2573.2662 -2641.032 445.39809 19.734394 22.262531 + 500 5.6 -2573.5673 -2644.7553 447.93109 20.730998 22.376015 + 600 6.7 -2572.9368 -2641.5818 450.33706 19.990452 22.483808 + 700 7.5 -2573.2457 -2642.9406 452.61859 20.296182 22.586025 + 800 8.3 -2573.215 -2642.7311 454.75264 20.244128 22.681635 + 900 9.1 -2572.7227 -2643.5215 456.77865 20.617654 22.772405 + 1000 9.9 -2572.411 -2644.5969 458.68289 21.021605 22.857719 + 1100 11 -2571.4099 -2642.08 460.52888 20.580181 22.940424 + 1200 11 -2570.5495 -2641.7296 462.26173 20.728698 23.01806 + 1300 12 -2570.2491 -2640.8115 463.9083 20.548784 23.09183 + 1400 13 -2570.159 -2641.2853 465.40156 20.713007 23.158731 + 1500 14 -2569.5061 -2642.2055 467.00405 21.171116 23.230527 + 1600 15 -2568.7522 -2639.5247 468.45299 20.609988 23.295442 + 1700 16 -2569.1809 -2642.0975 469.79048 21.23439 23.355365 + 1800 17 -2568.7484 -2643.2103 471.10946 21.684386 23.414458 + 1900 17 -2568.2581 -2641.5017 472.49875 21.329637 23.476701 + 2000 18 -2568.192 -2641.4647 473.7794 21.338078 23.534077 + 2100 19 -2568.0746 -2639.9335 474.99711 20.926347 23.588633 + 2200 20 -2567.2717 -2642.2868 476.13779 21.845489 23.639738 + 2300 21 -2566.7209 -2639.9022 477.31159 21.311461 23.692327 + 2400 22 -2566.6054 -2638.8118 478.44655 21.027558 23.743176 + 2500 24 -2565.7629 -2639.6423 479.55196 21.514764 23.792701 + 2600 25 -2565.9248 -2642.5794 480.54223 22.322945 23.837067 + 2700 27 -2564.9995 -2640.0503 481.61938 21.855895 23.885326 2800 27 -2565.2468 -2638.033 482.61597 21.196395 23.929975 2900 28 -2565.0496 -2639.4905 483.63717 21.678286 23.975727 3000 29 -2565.1382 -2637.5132 484.58683 21.076652 24.018275 3100 30 -2564.4793 -2636.7861 485.5364 21.056785 24.060817 3200 31 -2564.1799 -2637.5024 486.53294 21.352561 24.105465 - 3300 32 -2564.4531 -2641.3463 487.42873 22.392434 24.145598 - 3400 33 -2564.2323 -2641.0072 488.30292 22.357973 24.184764 - 3500 34 -2563.378 -2635.3819 489.17087 20.968574 24.22365 - 3600 36 -2563.5014 -2637.8324 490.1027 21.646291 24.265398 - 3700 37 -2563.4092 -2638.0479 490.92648 21.735889 24.302305 - 3800 39 -2563.0307 -2637.5397 491.76937 21.698123 24.340068 - 3900 40 -2562.1415 -2637.2704 492.65132 21.878653 24.379582 - 4000 41 -2561.9969 -2637.3928 493.4009 21.956415 24.413165 - 4100 42 -2560.7688 -2636.0902 494.20978 21.934699 24.449405 - 4200 42 -2561.3033 -2638.2324 494.92948 22.402886 24.481649 - 4300 44 -2560.9897 -2637.0909 495.72929 22.161791 24.517482 - 4400 45 -2561.1677 -2638.5004 496.4863 22.520422 24.551398 - 4500 46 -2560.4797 -2637.3716 497.21153 22.392069 24.58389 - 4600 48 -2560.5787 -2637.0577 497.94655 22.271795 24.61682 - 4700 49 -2560.9645 -2639.5115 498.65048 22.874032 24.648358 - 4800 49 -2560.4451 -2637.6681 499.40401 22.488483 24.682118 - 4900 50 -2559.5243 -2635.9383 500.10679 22.252874 24.713604 - 5000 51 -2559.4948 -2637.7238 500.83953 22.781444 24.746432 - 5100 52 -2559.6822 -2636.169 501.53339 22.274071 24.777518 - 5200 52 -2559.6398 -2637.3169 502.26381 22.620718 24.810243 - 5300 53 -2558.6285 -2634.5293 502.8444 22.103424 24.836255 - 5400 54 -2558.6394 -2637.9487 503.59005 23.096025 24.869662 - 5500 55 -2558.1403 -2636.176 504.21716 22.725144 24.897757 - 5600 57 -2558.0703 -2635.1367 504.9347 22.442865 24.929905 - 5700 58 -2558.0656 -2636.7197 505.52087 22.905225 24.956167 - 5800 59 -2557.3777 -2634.8266 506.20982 22.554253 24.987033 - 5900 60 -2557.2526 -2635.9743 506.86422 22.924918 25.016352 - 6000 61 -2557.3833 -2637.2291 507.48018 23.25228 25.043948 - 6100 62 -2556.0263 -2633.5407 508.11625 22.573338 25.072446 - 6200 63 -2555.7442 -2634.4379 508.74696 22.916758 25.100703 - 6300 63 -2555.855 -2635.6232 509.35007 23.229653 25.127723 - 6400 64 -2555.9332 -2634.2034 509.90097 22.793416 25.152405 - 6500 65 -2555.6529 -2635.6085 510.47402 23.284242 25.178079 - 6600 66 -2554.8702 -2633.8042 511.0317 22.986719 25.203064 - 6700 67 -2555.4594 -2637.4199 511.60862 23.868095 25.228911 - 6800 67 -2555.1345 -2633.0307 512.18015 22.684507 25.254517 - 6900 68 -2555.2031 -2635.8935 512.79344 23.498217 25.281994 - 7000 69 -2554.4149 -2634.996 513.32816 23.466386 25.305951 - 7100 70 -2555.5655 -2636.9961 513.95657 23.713805 25.334105 - 7200 71 -2554.6219 -2632.7377 514.567 22.748451 25.361454 - 7300 71 -2553.7348 -2633.5176 515.135 23.233924 25.386901 - 7400 72 -2553.6835 -2632.7483 515.7035 23.024829 25.412371 - 7500 73 -2554.1585 -2634.2224 516.25704 23.315779 25.437171 - 7600 74 -2553.7146 -2636.4167 516.79495 24.084074 25.461271 - 7700 74 -2553.0976 -2633.1654 517.39991 23.316903 25.488375 - 7800 76 -2553.7234 -2633.6408 517.98568 23.273102 25.514618 - 7900 77 -2553.1575 -2635.2362 518.49062 23.902519 25.537241 - 8000 77 -2553.0069 -2632.9282 519.06292 23.274267 25.562881 - 8100 79 -2552.2172 -2632.9349 519.57824 23.506176 25.585969 - 8200 79 -2552.6329 -2633.705 520.13682 23.609392 25.610994 - 8300 80 -2553.0514 -2636.5364 520.66438 24.312051 25.63463 - 8400 81 -2551.9158 -2634.5593 521.15401 24.066989 25.656566 - 8500 82 -2551.162 -2632.582 521.69313 23.710703 25.68072 - 8600 83 -2551.323 -2631.8792 522.25824 23.459141 25.706039 - 8700 83 -2551.3995 -2634.1924 522.75555 24.110486 25.728319 - 8800 84 -2551.5524 -2635.9593 523.28139 24.580545 25.751878 - 8900 85 -2550.9859 -2634.5116 523.74996 24.3239 25.772871 - 9000 86 -2550.3986 -2630.9451 524.29066 23.456323 25.797095 - 9100 87 -2550.2258 -2632.4852 524.79409 23.955138 25.81965 - 9200 87 -2549.7276 -2633.251 525.32924 24.323252 25.843626 - 9300 88 -2549.2309 -2632.0111 525.82326 24.1068 25.86576 - 9400 89 -2549.1793 -2631.7908 526.23399 24.057681 25.884161 - 9500 90 -2549.3234 -2632.8586 526.74802 24.326659 25.907191 - 9600 91 -2548.7761 -2630.2005 527.18774 23.711964 25.926891 - 9700 91 -2548.5531 -2631.9225 527.62451 24.27839 25.946459 - 9800 92 -2548.3632 -2632.4871 528.04194 24.49812 25.965161 - 9900 93 -2548.2216 -2631.2195 528.52701 24.170186 25.986893 - 10000 94 -2547.7787 -2631.2232 528.97935 24.300246 26.007159 -Loop time of 94.2426 on 4 procs for 10000 steps with 1440 atoms + 3300 31 -2564.4531 -2641.3463 487.42873 22.392434 24.145598 + 3400 32 -2564.2323 -2641.0072 488.30292 22.357973 24.184764 + 3500 33 -2563.378 -2635.3819 489.17087 20.968574 24.22365 + 3600 34 -2563.5014 -2637.8324 490.1027 21.646291 24.265398 + 3700 35 -2563.4092 -2638.0479 490.92648 21.735889 24.302305 + 3800 35 -2563.0307 -2637.5397 491.76937 21.698123 24.340068 + 3900 36 -2562.1415 -2637.2704 492.65132 21.878653 24.379582 + 4000 37 -2561.9969 -2637.3928 493.4009 21.956415 24.413165 + 4100 38 -2560.7688 -2636.0902 494.20978 21.934699 24.449405 + 4200 39 -2561.3033 -2638.2324 494.92948 22.402886 24.481649 + 4300 39 -2560.9897 -2637.0909 495.72929 22.161791 24.517482 + 4400 40 -2561.1677 -2638.5004 496.4863 22.520422 24.551398 + 4500 41 -2560.4797 -2637.3716 497.21153 22.392069 24.58389 + 4600 42 -2560.5787 -2637.0577 497.94655 22.271795 24.61682 + 4700 44 -2560.9645 -2639.5115 498.65048 22.874032 24.648358 + 4800 45 -2560.4451 -2637.6681 499.40401 22.488483 24.682118 + 4900 47 -2559.5243 -2635.9383 500.10679 22.252874 24.713604 + 5000 47 -2559.4948 -2637.7238 500.83953 22.781444 24.746432 + 5100 48 -2559.6822 -2636.169 501.53339 22.274071 24.777518 + 5200 49 -2559.6398 -2637.3169 502.26381 22.620718 24.810243 + 5300 50 -2558.6285 -2634.5293 502.8444 22.103424 24.836255 + 5400 51 -2558.6394 -2637.9487 503.59005 23.096025 24.869662 + 5500 51 -2558.1403 -2636.176 504.21716 22.725144 24.897757 + 5600 52 -2558.0703 -2635.1367 504.9347 22.442865 24.929905 + 5700 53 -2558.0656 -2636.7197 505.52087 22.905225 24.956167 + 5800 54 -2557.3777 -2634.8266 506.20982 22.554253 24.987033 + 5900 55 -2557.2526 -2635.9743 506.86422 22.924918 25.016352 + 6000 56 -2557.3833 -2637.2291 507.48018 23.25228 25.043948 + 6100 56 -2556.0263 -2633.5407 508.11625 22.573338 25.072446 + 6200 57 -2555.7442 -2634.4379 508.74696 22.916758 25.100703 + 6300 58 -2555.855 -2635.6232 509.35007 23.229653 25.127723 + 6400 59 -2555.9332 -2634.2034 509.90097 22.793416 25.152405 + 6500 60 -2555.6529 -2635.6085 510.47402 23.284242 25.178079 + 6600 60 -2554.8702 -2633.8042 511.0317 22.986719 25.203064 + 6700 61 -2555.4594 -2637.4199 511.60862 23.868095 25.228911 + 6800 63 -2555.1345 -2633.0307 512.18015 22.684507 25.254517 + 6900 64 -2555.2031 -2635.8935 512.79344 23.498217 25.281994 + 7000 64 -2554.4149 -2634.996 513.32816 23.466386 25.305951 + 7100 66 -2555.5655 -2636.9961 513.95657 23.713805 25.334105 + 7200 66 -2554.6219 -2632.7377 514.567 22.748451 25.361454 + 7300 67 -2553.7348 -2633.5176 515.135 23.233924 25.386901 + 7400 68 -2553.6835 -2632.7483 515.7035 23.024829 25.412371 + 7500 69 -2554.1585 -2634.2224 516.25704 23.315779 25.437171 + 7600 70 -2553.7146 -2636.4167 516.79495 24.084074 25.461271 + 7700 70 -2553.0976 -2633.1654 517.39991 23.316903 25.488375 + 7800 71 -2553.7234 -2633.6408 517.98568 23.273102 25.514618 + 7900 72 -2553.1575 -2635.2362 518.49062 23.902519 25.537241 + 8000 73 -2553.0069 -2632.9282 519.06292 23.274267 25.562881 + 8100 74 -2552.2172 -2632.9349 519.57824 23.506176 25.585969 + 8200 75 -2552.6329 -2633.705 520.13682 23.609392 25.610994 + 8300 75 -2553.0514 -2636.5364 520.66438 24.312051 25.63463 + 8400 76 -2551.9158 -2634.5593 521.15401 24.066989 25.656566 + 8500 77 -2551.162 -2632.582 521.69313 23.710703 25.68072 + 8600 78 -2551.323 -2631.8792 522.25824 23.459141 25.706039 + 8700 79 -2551.3995 -2634.1924 522.75555 24.110486 25.728319 + 8800 79 -2551.5524 -2635.9593 523.28139 24.580545 25.751878 + 8900 80 -2550.9859 -2634.5116 523.74996 24.3239 25.772871 + 9000 81 -2550.3986 -2630.9451 524.29066 23.456323 25.797095 + 9100 83 -2550.2258 -2632.4852 524.79409 23.955138 25.81965 + 9200 84 -2549.7276 -2633.251 525.32924 24.323252 25.843626 + 9300 85 -2549.2309 -2632.0111 525.82326 24.1068 25.86576 + 9400 86 -2549.1793 -2631.7908 526.23399 24.057681 25.884161 + 9500 87 -2549.3234 -2632.8586 526.74802 24.326659 25.907191 + 9600 88 -2548.7761 -2630.2005 527.18774 23.711964 25.926891 + 9700 88 -2548.5531 -2631.9225 527.62451 24.27839 25.946459 + 9800 89 -2548.3632 -2632.4871 528.04194 24.49812 25.965161 + 9900 90 -2548.2216 -2631.2195 528.52701 24.170186 25.986893 + 10000 91 -2547.7787 -2631.2232 528.97935 24.300246 26.007159 +Loop time of 90.9199 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 36.1786 (38.3888) -Neigh time (%) = 15.165 (16.0914) -Comm time (%) = 12.1868 (12.9313) -Outpt time (%) = 0.10437 (0.110746) -Other time (%) = 30.6079 (32.4777) +Pair time (%) = 36.0965 (39.7014) +Neigh time (%) = 15.1339 (16.6454) +Comm time (%) = 9.86289 (10.8479) +Outpt time (%) = 0.152973 (0.168251) +Other time (%) = 29.6736 (32.6371) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_all_atoms.screen b/examples/USER/atc/thermal/bar1d_all_atoms.screen index fe536dd83c..e60bed5c51 100644 --- a/examples/USER/atc/thermal/bar1d_all_atoms.screen +++ b/examples/USER/atc/thermal/bar1d_all_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -21,17 +21,17 @@ Setting up run ... Memory usage per processor = 20.8162 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3635.4921 -3841.4065 206.03359 39.976852 20 - 100 1.6 -3585.2592 -3688.276 206.03359 20 20 - 200 2.9 -3649.8412 -3752.858 206.03359 20 20 - 300 4.3 -3638.7879 -3741.8047 206.03359 20 20 - 400 5.4 -3641.387 -3744.4038 206.03359 20 20 -Loop time of 5.35825 on 4 procs for 400 steps with 2016 atoms + 100 1.1 -3585.2592 -3688.276 206.03359 20 20 + 200 2.1 -3649.8412 -3752.858 206.03359 20 20 + 300 3 -3638.7879 -3741.8047 206.03359 20 20 + 400 3.9 -3641.387 -3744.4038 206.03359 20 20 +Loop time of 3.89702 on 4 procs for 400 steps with 2016 atoms -Pair time (%) = 2.28779 (42.6965) -Neigh time (%) = 0.916377 (17.1021) -Comm time (%) = 1.52552 (28.4704) -Outpt time (%) = 0.0012235 (0.022834) -Other time (%) = 0.627349 (11.7081) +Pair time (%) = 2.0621 (52.9148) +Neigh time (%) = 0.850223 (21.8173) +Comm time (%) = 0.544051 (13.9607) +Outpt time (%) = 0.00123715 (0.0317461) +Other time (%) = 0.439408 (11.2755) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -55,38 +55,38 @@ Setting up run ... Memory usage per processor = 23.0538 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3641.387 -3744.4038 206.03359 20 20 - 200 2 -3641.4558 -3741.6259 200.24916 19.447339 19.248846 - 400 4 -3641.3526 -3743.9363 205.0775 19.915921 19.699533 - 600 6 -3641.375 -3743.2251 203.6111 19.773486 19.612208 - 800 9.2 -3641.3598 -3745.7684 208.72769 20.270195 20.147681 + 200 3.1 -3641.4558 -3741.6259 200.24916 19.447339 19.248846 + 400 6 -3641.3526 -3743.9363 205.0775 19.915921 19.699533 + 600 8.1 -3641.375 -3743.2251 203.6111 19.773486 19.612208 + 800 10 -3641.3598 -3745.7684 208.72769 20.270195 20.147681 1000 12 -3641.3633 -3744.4804 206.14469 20.01948 20.000916 1200 14 -3641.3461 -3745.088 207.39643 20.140774 20.048989 1400 16 -3641.3142 -3744.8632 207.01063 20.103323 20.101701 1600 18 -3641.3156 -3742.7705 202.82111 19.69678 19.661121 - 1800 20 -3641.316 -3743.0731 203.426 19.755441 19.722221 - 2000 22 -3641.3398 -3742.3792 201.99012 19.616091 19.597215 - 2200 24 -3641.3731 -3743.0677 203.30107 19.743306 19.727173 - 2400 26 -3641.2828 -3745.8996 209.14521 20.310613 20.319088 - 2600 29 -3641.3634 -3743.8039 204.79274 19.888105 19.949094 - 2800 31 -3641.3441 -3741.4297 200.08277 19.430931 19.239953 - 3000 33 -3641.3148 -3742.6599 202.602 19.675455 19.709217 - 3200 35 -3641.2859 -3742.6672 202.6744 19.68247 19.589857 - 3400 37 -3641.3698 -3743.1191 203.41009 19.753928 19.61843 + 1800 21 -3641.316 -3743.0731 203.426 19.755441 19.722221 + 2000 24 -3641.3398 -3742.3792 201.99012 19.616091 19.597215 + 2200 26 -3641.3731 -3743.0677 203.30107 19.743306 19.727173 + 2400 28 -3641.2828 -3745.8996 209.14521 20.310613 20.319088 + 2600 30 -3641.3634 -3743.8039 204.79274 19.888105 19.949094 + 2800 32 -3641.3441 -3741.4297 200.08277 19.430931 19.239953 + 3000 34 -3641.3148 -3742.6599 202.602 19.675455 19.709217 + 3200 36 -3641.2859 -3742.6672 202.6744 19.68247 19.589857 + 3400 38 -3641.3698 -3743.1191 203.41009 19.753928 19.61843 3600 40 -3641.2872 -3742.8149 202.96721 19.710905 19.636161 - 3800 41 -3641.3532 -3741.7567 200.71871 19.492661 19.553996 - 4000 43 -3641.3678 -3740.8478 198.87111 19.313344 19.20547 - 4200 45 -3641.3412 -3743.3077 203.84569 19.79609 19.758581 - 4400 49 -3641.2985 -3743.926 205.16703 19.924421 19.682565 - 4600 51 -3641.3583 -3741.5377 200.27113 19.449139 19.459934 - 4800 53 -3641.3204 -3742.091 201.45376 19.563917 19.472208 - 5000 55 -3641.3593 -3745.2374 207.66855 20.167216 20.028789 -Loop time of 55.494 on 4 procs for 5000 steps with 2016 atoms + 3800 43 -3641.3532 -3741.7567 200.71871 19.492661 19.553996 + 4000 46 -3641.3678 -3740.8478 198.87111 19.313344 19.20547 + 4200 48 -3641.3412 -3743.3077 203.84569 19.79609 19.758581 + 4400 50 -3641.2985 -3743.926 205.16703 19.924421 19.682565 + 4600 52 -3641.3583 -3741.5377 200.27113 19.449139 19.459934 + 4800 54 -3641.3204 -3742.091 201.45376 19.563917 19.472208 + 5000 56 -3641.3593 -3745.2374 207.66855 20.167216 20.028789 +Loop time of 55.9322 on 4 procs for 5000 steps with 2016 atoms -Pair time (%) = 26.1425 (47.1087) -Neigh time (%) = 10.7726 (19.4122) -Comm time (%) = 7.5639 (13.6301) -Outpt time (%) = 0.0215942 (0.0389127) -Other time (%) = 10.9934 (19.81) +Pair time (%) = 25.8726 (46.257) +Neigh time (%) = 10.7241 (19.1734) +Comm time (%) = 7.84954 (14.034) +Outpt time (%) = 0.116929 (0.209055) +Other time (%) = 11.3691 (20.3265) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_combined.screen b/examples/USER/atc/thermal/bar1d_combined.screen index 3702831078..f59bec9c86 100644 --- a/examples/USER/atc/thermal/bar1d_combined.screen +++ b/examples/USER/atc/thermal/bar1d_combined.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,53 +20,53 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 343.38932 35.524692 20 - 10 0.15 -2626.7498 -2695.4276 343.38932 17.777778 20 - 20 0.46 -2600.7022 -2669.38 343.38932 17.777778 20 - 30 0.56 -2570.0142 -2638.6921 343.38932 17.777778 20 - 40 0.74 -2548.1494 -2616.8273 343.38932 17.777778 20 - 50 0.82 -2541.6409 -2610.3188 343.38932 17.777778 20 - 60 0.89 -2539.3355 -2608.0134 343.38932 17.777778 20 - 70 0.97 -2534.3684 -2603.0463 343.38932 17.777778 20 - 80 1.1 -2530.2415 -2598.9194 343.38932 17.777778 20 - 90 1.2 -2531.3411 -2600.019 343.38932 17.777778 20 - 100 1.3 -2537.6764 -2606.3542 343.38932 17.777778 20 - 110 1.4 -2546.506 -2615.1838 343.38932 17.777778 20 - 120 1.6 -2555.0937 -2623.7716 343.38932 17.777778 20 - 130 1.8 -2562.4178 -2631.0957 343.38932 17.777778 20 - 140 1.9 -2568.7827 -2637.4606 343.38932 17.777778 20 - 150 2.1 -2574.6292 -2643.307 343.38932 17.777778 20 - 160 2.3 -2579.7542 -2648.432 343.38932 17.777778 20 - 170 2.4 -2583.6629 -2652.3408 343.38932 17.777778 20 - 180 2.5 -2585.9113 -2654.5892 343.38932 17.777778 20 - 190 2.6 -2586.1786 -2654.8565 343.38932 17.777778 20 - 200 2.8 -2584.8754 -2653.5532 343.38932 17.777778 20 - 210 2.9 -2582.8956 -2651.5734 343.38932 17.777778 20 - 220 3 -2580.6882 -2649.366 343.38932 17.777778 20 - 230 3.1 -2578.24 -2646.9179 343.38932 17.777778 20 - 240 3.2 -2575.9058 -2644.5836 343.38932 17.777778 20 - 250 3.3 -2574.2875 -2642.9654 343.38932 17.777778 20 - 260 3.4 -2573.8273 -2642.5052 343.38932 17.777778 20 - 270 3.5 -2574.3017 -2642.9796 343.38932 17.777778 20 - 280 3.6 -2574.7059 -2643.3838 343.38932 17.777778 20 - 290 3.8 -2574.7745 -2643.4524 343.38932 17.777778 20 - 300 3.9 -2575.3126 -2643.9904 343.38932 17.777778 20 - 310 4.1 -2576.5002 -2645.178 343.38932 17.777778 20 - 320 4.2 -2577.7411 -2646.419 343.38932 17.777778 20 - 330 4.3 -2578.2283 -2646.9061 343.38932 17.777778 20 - 340 4.5 -2577.7485 -2646.4263 343.38932 17.777778 20 - 350 4.6 -2576.9631 -2645.6409 343.38932 17.777778 20 - 360 4.8 -2576.0309 -2644.7088 343.38932 17.777778 20 - 370 4.9 -2574.9309 -2643.6088 343.38932 17.777778 20 - 380 5 -2573.7943 -2642.4721 343.38932 17.777778 20 - 390 5.1 -2573.0353 -2641.7132 343.38932 17.777778 20 - 400 5.2 -2573.4199 -2642.0977 343.38932 17.777778 20 -Loop time of 5.20061 on 4 procs for 400 steps with 1440 atoms + 10 0.16 -2626.7498 -2695.4276 343.38932 17.777778 20 + 20 0.23 -2600.7022 -2669.38 343.38932 17.777778 20 + 30 0.3 -2570.0142 -2638.6921 343.38932 17.777778 20 + 40 0.38 -2548.1494 -2616.8273 343.38932 17.777778 20 + 50 0.45 -2541.6409 -2610.3188 343.38932 17.777778 20 + 60 0.53 -2539.3355 -2608.0134 343.38932 17.777778 20 + 70 0.6 -2534.3684 -2603.0463 343.38932 17.777778 20 + 80 0.67 -2530.2415 -2598.9194 343.38932 17.777778 20 + 90 0.74 -2531.3411 -2600.019 343.38932 17.777778 20 + 100 0.82 -2537.6764 -2606.3542 343.38932 17.777778 20 + 110 0.89 -2546.506 -2615.1838 343.38932 17.777778 20 + 120 0.96 -2555.0937 -2623.7716 343.38932 17.777778 20 + 130 1 -2562.4178 -2631.0957 343.38932 17.777778 20 + 140 1.1 -2568.7827 -2637.4606 343.38932 17.777778 20 + 150 1.2 -2574.6292 -2643.307 343.38932 17.777778 20 + 160 1.3 -2579.7542 -2648.432 343.38932 17.777778 20 + 170 1.3 -2583.6629 -2652.3408 343.38932 17.777778 20 + 180 1.4 -2585.9113 -2654.5892 343.38932 17.777778 20 + 190 1.5 -2586.1786 -2654.8565 343.38932 17.777778 20 + 200 1.5 -2584.8754 -2653.5532 343.38932 17.777778 20 + 210 1.6 -2582.8956 -2651.5734 343.38932 17.777778 20 + 220 1.7 -2580.6882 -2649.366 343.38932 17.777778 20 + 230 1.8 -2578.24 -2646.9179 343.38932 17.777778 20 + 240 1.8 -2575.9058 -2644.5836 343.38932 17.777778 20 + 250 1.9 -2574.2875 -2642.9654 343.38932 17.777778 20 + 260 2 -2573.8273 -2642.5052 343.38932 17.777778 20 + 270 2.2 -2574.3017 -2642.9796 343.38932 17.777778 20 + 280 2.4 -2574.7059 -2643.3838 343.38932 17.777778 20 + 290 2.6 -2574.7745 -2643.4524 343.38932 17.777778 20 + 300 2.7 -2575.3126 -2643.9904 343.38932 17.777778 20 + 310 2.7 -2576.5002 -2645.178 343.38932 17.777778 20 + 320 2.8 -2577.7411 -2646.419 343.38932 17.777778 20 + 330 2.9 -2578.2283 -2646.9061 343.38932 17.777778 20 + 340 3 -2577.7485 -2646.4263 343.38932 17.777778 20 + 350 3 -2576.9631 -2645.6409 343.38932 17.777778 20 + 360 3.1 -2576.0309 -2644.7088 343.38932 17.777778 20 + 370 3.2 -2574.9309 -2643.6088 343.38932 17.777778 20 + 380 3.3 -2573.7943 -2642.4721 343.38932 17.777778 20 + 390 3.3 -2573.0353 -2641.7132 343.38932 17.777778 20 + 400 3.4 -2573.4199 -2642.0977 343.38932 17.777778 20 +Loop time of 3.40187 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.65618 (31.8459) -Neigh time (%) = 0.668905 (12.862) -Comm time (%) = 1.52324 (29.2895) -Outpt time (%) = 0.0232612 (0.447279) -Other time (%) = 1.32903 (25.5552) +Pair time (%) = 1.47685 (43.4127) +Neigh time (%) = 0.635089 (18.6688) +Comm time (%) = 0.444518 (13.0669) +Outpt time (%) = 0.0156455 (0.459909) +Other time (%) = 0.829773 (24.3917) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -92,63 +92,63 @@ Setting up run ... Memory usage per processor = 63.9688 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.4199 -2642.0977 343.38932 17.777778 20 - 100 1.1 -2574.1221 -2644.1227 366.86215 18.120179 22.151933 - 200 2 -2574.368 -2645.6588 372.76111 18.454143 22.464272 - 300 3.1 -2574.5571 -2642.1914 368.54473 17.507654 22.241023 - 400 5.1 -2573.8831 -2646.3956 381.21405 18.77039 22.91184 - 500 5.9 -2574.1212 -2641.3392 373.2869 17.399874 22.492112 - 600 7.3 -2575.6292 -2645.7049 381.45457 18.139627 22.924575 - 700 8.1 -2574.5398 -2642.276 379.21993 17.534018 22.806254 - 800 9 -2575.7147 -2644.4983 383.4578 17.805128 23.030642 - 900 9.9 -2575.9679 -2644.264 384.40144 17.678956 23.080605 - 1000 11 -2574.7257 -2644.11 388.41299 17.960637 23.293009 - 1100 12 -2574.3951 -2645.4009 393.54083 18.380392 23.564519 - 1200 12 -2573.4022 -2643.2837 393.1983 18.089328 23.546383 - 1300 13 -2573.1301 -2643.3336 395.59223 18.172701 23.673137 - 1400 14 -2573.6807 -2643.1251 395.65516 17.976194 23.676469 - 1500 15 -2573.941 -2642.7411 396.10118 17.809426 23.700085 - 1600 16 -2572.2731 -2643.4215 402.46406 18.417286 24.036987 - 1700 17 -2571.634 -2640.8286 400.21007 17.911532 23.917643 - 1800 18 -2574.22 -2645.1741 405.32422 18.367004 24.188427 - 1900 19 -2572.1014 -2643.7409 408.29043 18.544436 24.345483 - 2000 20 -2572.7805 -2643.7309 408.51237 18.366044 24.357234 + 100 0.84 -2574.1221 -2644.1227 366.86215 18.120179 22.151933 + 200 1.7 -2574.368 -2645.6588 372.76111 18.454143 22.464272 + 300 2.5 -2574.5571 -2642.1914 368.54473 17.507654 22.241023 + 400 3.4 -2573.8831 -2646.3956 381.21405 18.77039 22.91184 + 500 4.2 -2574.1212 -2641.3392 373.2869 17.399874 22.492112 + 600 5 -2575.6292 -2645.7049 381.45457 18.139627 22.924575 + 700 5.9 -2574.5398 -2642.276 379.21993 17.534018 22.806254 + 800 6.7 -2575.7147 -2644.4983 383.4578 17.805128 23.030642 + 900 7.6 -2575.9679 -2644.264 384.40144 17.678956 23.080605 + 1000 8.4 -2574.7257 -2644.11 388.41299 17.960637 23.293009 + 1100 9.2 -2574.3951 -2645.4009 393.54083 18.380392 23.564519 + 1200 10 -2573.4022 -2643.2837 393.1983 18.089328 23.546383 + 1300 11 -2573.1301 -2643.3336 395.59223 18.172701 23.673137 + 1400 12 -2573.6807 -2643.1251 395.65516 17.976194 23.676469 + 1500 13 -2573.941 -2642.7411 396.10118 17.809426 23.700085 + 1600 13 -2572.2731 -2643.4215 402.46406 18.417286 24.036987 + 1700 14 -2571.634 -2640.8286 400.21007 17.911532 23.917643 + 1800 15 -2574.22 -2645.1741 405.32422 18.367004 24.188427 + 1900 17 -2572.1014 -2643.7409 408.29043 18.544436 24.345483 + 2000 19 -2572.7805 -2643.7309 408.51237 18.366044 24.357234 2100 21 -2574.4982 -2645.4058 409.91869 18.354974 24.431696 2200 22 -2573.6994 -2643.2148 408.43574 17.994584 24.353177 - 2300 22 -2572.9286 -2645.0323 414.83736 18.664591 24.69213 - 2400 23 -2572.8631 -2643.1356 412.49463 18.190579 24.568087 - 2500 25 -2573.1978 -2641.401 409.7314 17.654899 24.421779 - 2600 26 -2572.5709 -2642.9318 415.39198 18.213443 24.721496 + 2300 23 -2572.9286 -2645.0323 414.83736 18.664591 24.69213 + 2400 25 -2572.8631 -2643.1356 412.49463 18.190579 24.568087 + 2500 26 -2573.1978 -2641.401 409.7314 17.654899 24.421779 + 2600 27 -2572.5709 -2642.9318 415.39198 18.213443 24.721496 2700 27 -2573.8846 -2646.8168 421.79985 18.879037 25.060781 - 2800 29 -2572.2696 -2643.6382 419.83482 18.47431 24.956737 + 2800 28 -2572.2696 -2643.6382 419.83482 18.47431 24.956737 2900 29 -2572.3981 -2641.2173 415.8328 17.814358 24.744837 3000 30 -2572.0099 -2643.1283 421.40094 18.409529 25.03966 3100 31 -2573.6747 -2642.5137 417.77509 17.819488 24.847677 3200 32 -2572.3897 -2640.7218 417.75014 17.688295 24.846356 - 3300 33 -2572.4622 -2641.0094 419.22189 17.74395 24.924283 - 3400 34 -2574.397 -2645.7327 425.93117 18.465771 25.279527 - 3500 35 -2574.1636 -2645.5142 427.08548 18.469627 25.340645 + 3300 32 -2572.4622 -2641.0094 419.22189 17.74395 24.924283 + 3400 33 -2574.397 -2645.7327 425.93117 18.465771 25.279527 + 3500 34 -2574.1636 -2645.5142 427.08548 18.469627 25.340645 3600 35 -2573.5119 -2643.5124 425.4481 18.120142 25.253949 3700 36 -2574.6195 -2641.8713 420.88263 17.408634 25.012216 3800 37 -2573.6828 -2642.8075 425.44497 17.893448 25.253783 3900 38 -2575.0132 -2644.4186 426.83652 17.966112 25.327463 - 4000 39 -2574.095 -2642.3458 425.44626 17.667234 25.253852 + 4000 40 -2574.095 -2642.3458 425.44626 17.667234 25.253852 4100 40 -2573.8305 -2644.7007 431.68177 18.345287 25.58401 4200 41 -2571.5672 -2641.8797 431.58249 18.200917 25.578753 - 4300 41 -2572.9189 -2643.2307 432.52704 18.20073 25.628766 - 4400 42 -2571.8961 -2644.0122 437.07886 18.667804 25.869776 - 4500 43 -2572.4669 -2641.0876 430.98608 17.762985 25.547174 - 4600 44 -2572.9128 -2643.1457 434.95838 18.180311 25.7575 - 4700 46 -2572.7779 -2644.3091 438.24406 18.516384 25.931471 - 4800 47 -2570.0191 -2640.9336 437.72427 18.356762 25.903949 - 4900 48 -2570.9577 -2643.6775 442.01839 18.824052 26.131315 - 5000 49 -2570.5553 -2642.7117 441.50654 18.678228 26.104213 -Loop time of 49.1972 on 4 procs for 5000 steps with 1440 atoms + 4300 42 -2572.9189 -2643.2307 432.52704 18.20073 25.628766 + 4400 43 -2571.8961 -2644.0122 437.07886 18.667804 25.869776 + 4500 44 -2572.4669 -2641.0876 430.98608 17.762985 25.547174 + 4600 45 -2572.9128 -2643.1457 434.95838 18.180311 25.7575 + 4700 45 -2572.7779 -2644.3091 438.24406 18.516384 25.931471 + 4800 46 -2570.0191 -2640.9336 437.72427 18.356762 25.903949 + 4900 47 -2570.9577 -2643.6775 442.01839 18.824052 26.131315 + 5000 48 -2570.5553 -2642.7117 441.50654 18.678228 26.104213 +Loop time of 47.9417 on 4 procs for 5000 steps with 1440 atoms -Pair time (%) = 18.1905 (36.9747) -Neigh time (%) = 7.60505 (15.4583) -Comm time (%) = 4.8365 (9.83084) -Outpt time (%) = 0.0353996 (0.0719544) -Other time (%) = 18.5297 (37.6642) +Pair time (%) = 17.9621 (37.4666) +Neigh time (%) = 7.50131 (15.6467) +Comm time (%) = 5.16349 (10.7704) +Outpt time (%) = 0.0329465 (0.068722) +Other time (%) = 17.2818 (36.0476) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_flux.screen b/examples/USER/atc/thermal/bar1d_flux.screen index 2775116dc9..e90084bdf7 100644 --- a/examples/USER/atc/thermal/bar1d_flux.screen +++ b/examples/USER/atc/thermal/bar1d_flux.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,53 +20,53 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 10 0.5 -2626.7498 -2695.4276 412.06718 20 20 - 20 0.57 -2600.7022 -2669.38 412.06718 20 20 - 30 0.67 -2570.0142 -2638.6921 412.06718 20 20 - 40 0.8 -2548.1494 -2616.8273 412.06718 20 20 - 50 0.91 -2541.6409 -2610.3188 412.06718 20 20 - 60 1.1 -2539.3355 -2608.0134 412.06718 20 20 - 70 1.1 -2534.3684 -2603.0463 412.06718 20 20 - 80 1.2 -2530.2415 -2598.9194 412.06718 20 20 - 90 1.3 -2531.3411 -2600.019 412.06718 20 20 - 100 1.5 -2537.6764 -2606.3542 412.06718 20 20 - 110 1.5 -2546.506 -2615.1838 412.06718 20 20 - 120 1.6 -2555.0937 -2623.7716 412.06718 20 20 - 130 1.7 -2562.4178 -2631.0957 412.06718 20 20 - 140 1.8 -2568.7827 -2637.4606 412.06718 20 20 - 150 1.8 -2574.6292 -2643.307 412.06718 20 20 - 160 1.9 -2579.7542 -2648.432 412.06718 20 20 - 170 2 -2583.6629 -2652.3408 412.06718 20 20 - 180 2.1 -2585.9113 -2654.5892 412.06718 20 20 - 190 2.2 -2586.1786 -2654.8565 412.06718 20 20 - 200 2.4 -2584.8754 -2653.5532 412.06718 20 20 - 210 2.5 -2582.8956 -2651.5734 412.06718 20 20 - 220 2.6 -2580.6882 -2649.366 412.06718 20 20 - 230 2.8 -2578.24 -2646.9179 412.06718 20 20 - 240 3.1 -2575.9058 -2644.5836 412.06718 20 20 - 250 3.1 -2574.2875 -2642.9654 412.06718 20 20 - 260 3.2 -2573.8273 -2642.5052 412.06718 20 20 - 270 3.3 -2574.3017 -2642.9796 412.06718 20 20 - 280 3.4 -2574.7059 -2643.3838 412.06718 20 20 - 290 3.5 -2574.7745 -2643.4524 412.06718 20 20 - 300 3.6 -2575.3126 -2643.9904 412.06718 20 20 - 310 3.7 -2576.5002 -2645.178 412.06718 20 20 - 320 3.8 -2577.7411 -2646.419 412.06718 20 20 - 330 3.8 -2578.2283 -2646.9061 412.06718 20 20 - 340 3.9 -2577.7485 -2646.4263 412.06718 20 20 - 350 4 -2576.9631 -2645.6409 412.06718 20 20 - 360 4.1 -2576.0309 -2644.7088 412.06718 20 20 - 370 4.2 -2574.9309 -2643.6088 412.06718 20 20 - 380 4.2 -2573.7943 -2642.4721 412.06718 20 20 - 390 4.3 -2573.0353 -2641.7132 412.06718 20 20 - 400 4.4 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 4.39007 on 4 procs for 400 steps with 1440 atoms + 10 0.1 -2626.7498 -2695.4276 412.06718 20 20 + 20 0.2 -2600.7022 -2669.38 412.06718 20 20 + 30 0.29 -2570.0142 -2638.6921 412.06718 20 20 + 40 0.39 -2548.1494 -2616.8273 412.06718 20 20 + 50 0.46 -2541.6409 -2610.3188 412.06718 20 20 + 60 0.54 -2539.3355 -2608.0134 412.06718 20 20 + 70 0.61 -2534.3684 -2603.0463 412.06718 20 20 + 80 0.69 -2530.2415 -2598.9194 412.06718 20 20 + 90 0.76 -2531.3411 -2600.019 412.06718 20 20 + 100 0.84 -2537.6764 -2606.3542 412.06718 20 20 + 110 0.91 -2546.506 -2615.1838 412.06718 20 20 + 120 0.99 -2555.0937 -2623.7716 412.06718 20 20 + 130 1.1 -2562.4178 -2631.0957 412.06718 20 20 + 140 1.1 -2568.7827 -2637.4606 412.06718 20 20 + 150 1.2 -2574.6292 -2643.307 412.06718 20 20 + 160 1.3 -2579.7542 -2648.432 412.06718 20 20 + 170 1.4 -2583.6629 -2652.3408 412.06718 20 20 + 180 1.4 -2585.9113 -2654.5892 412.06718 20 20 + 190 1.5 -2586.1786 -2654.8565 412.06718 20 20 + 200 1.6 -2584.8754 -2653.5532 412.06718 20 20 + 210 1.7 -2582.8956 -2651.5734 412.06718 20 20 + 220 1.7 -2580.6882 -2649.366 412.06718 20 20 + 230 1.8 -2578.24 -2646.9179 412.06718 20 20 + 240 1.9 -2575.9058 -2644.5836 412.06718 20 20 + 250 2 -2574.2875 -2642.9654 412.06718 20 20 + 260 2 -2573.8273 -2642.5052 412.06718 20 20 + 270 2.1 -2574.3017 -2642.9796 412.06718 20 20 + 280 2.2 -2574.7059 -2643.3838 412.06718 20 20 + 290 2.3 -2574.7745 -2643.4524 412.06718 20 20 + 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 + 310 2.4 -2576.5002 -2645.178 412.06718 20 20 + 320 2.5 -2577.7411 -2646.419 412.06718 20 20 + 330 2.5 -2578.2283 -2646.9061 412.06718 20 20 + 340 2.6 -2577.7485 -2646.4263 412.06718 20 20 + 350 2.7 -2576.9631 -2645.6409 412.06718 20 20 + 360 2.8 -2576.0309 -2644.7088 412.06718 20 20 + 370 2.8 -2574.9309 -2643.6088 412.06718 20 20 + 380 2.9 -2573.7943 -2642.4721 412.06718 20 20 + 390 3 -2573.0353 -2641.7132 412.06718 20 20 + 400 3.1 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 3.06286 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.53825 (35.0394) -Neigh time (%) = 0.653602 (14.8882) -Comm time (%) = 1.02954 (23.4515) -Outpt time (%) = 0.0159321 (0.362913) -Other time (%) = 1.15274 (26.258) +Pair time (%) = 1.41201 (46.101) +Neigh time (%) = 0.585553 (19.1179) +Comm time (%) = 0.2446 (7.98601) +Outpt time (%) = 0.0159701 (0.521412) +Other time (%) = 0.804726 (26.2737) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -89,23 +89,23 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 410 0.087 -2573.3989 -2643.8456 433.15262 20.515086 21.713906 + 410 0.086 -2573.3989 -2643.8456 433.15262 20.515086 21.713906 420 0.17 -2573.4227 -2646.1086 438.04239 21.167211 21.932978 430 0.25 -2573.4509 -2647.2056 440.59304 21.478451 22.047254 440 0.33 -2573.4593 -2646.2699 439.10407 21.203492 21.980544 450 0.41 -2573.477 -2644.3183 435.54519 20.630023 21.821098 460 0.49 -2573.492 -2643.0074 433.25785 20.243891 21.71862 - 470 0.57 -2573.4972 -2642.6209 432.83341 20.12985 21.699605 - 480 0.65 -2573.5082 -2642.5684 433.06695 20.111322 21.710068 - 490 0.73 -2573.5206 -2642.9262 434.12535 20.211932 21.757486 - 500 0.81 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 -Loop time of 0.813873 on 4 procs for 100 steps with 1440 atoms + 470 0.58 -2573.4972 -2642.6209 432.83341 20.12985 21.699605 + 480 0.66 -2573.5082 -2642.5684 433.06695 20.111322 21.710068 + 490 0.74 -2573.5206 -2642.9262 434.12535 20.211932 21.757486 + 500 0.82 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 +Loop time of 0.821459 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.34899 (42.8801) -Neigh time (%) = 0.144871 (17.8002) -Comm time (%) = 0.0516074 (6.34097) -Outpt time (%) = 0.00401354 (0.49314) -Other time (%) = 0.264392 (32.4856) +Pair time (%) = 0.351646 (42.8075) +Neigh time (%) = 0.145522 (17.715) +Comm time (%) = 0.0522144 (6.3563) +Outpt time (%) = 0.00402594 (0.490096) +Other time (%) = 0.26805 (32.631) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -129,113 +129,113 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5404 -2643.6737 435.95443 20.42383 21.839434 - 100 1.1 -2573.5201 -2644.6896 441.36654 20.725607 22.081908 - 200 2.1 -2573.6986 -2641.8416 438.49489 19.844232 21.953252 - 300 3.3 -2573.8026 -2646.5126 450.6649 21.174221 22.498496 - 400 4.3 -2574.0076 -2641.6212 443.12147 19.690084 22.160533 - 500 5.5 -2573.8428 -2644.4381 451.49978 20.558381 22.5359 - 600 6.6 -2573.9961 -2641.9998 448.70746 19.803677 22.410798 - 700 7.6 -2573.8774 -2643.3051 453.67192 20.218357 22.633217 - 800 8.4 -2573.7077 -2642.9004 455.12598 20.149918 22.698362 - 900 9.2 -2573.659 -2643.8164 458.91706 20.430858 22.868211 - 1000 10 -2573.6515 -2645.0297 463.27029 20.786373 23.063246 + 100 0.81 -2573.5201 -2644.6896 441.36654 20.725607 22.081908 + 200 1.6 -2573.6986 -2641.8416 438.49489 19.844232 21.953252 + 300 2.5 -2573.8026 -2646.5126 450.6649 21.174221 22.498496 + 400 3.3 -2574.0076 -2641.6212 443.12147 19.690084 22.160533 + 500 5.2 -2573.8428 -2644.4381 451.49978 20.558381 22.5359 + 600 6 -2573.9961 -2641.9998 448.70746 19.803677 22.410798 + 700 7.2 -2573.8774 -2643.3051 453.67192 20.218357 22.633217 + 800 8.2 -2573.7077 -2642.9004 455.12598 20.149918 22.698362 + 900 9 -2573.659 -2643.8164 458.91706 20.430858 22.868211 + 1000 9.8 -2573.6515 -2645.0297 463.27029 20.786373 23.063246 1100 11 -2573.739 -2643.1888 461.37312 20.224789 22.978248 - 1200 12 -2573.8829 -2643.4916 463.51413 20.271065 23.07417 + 1200 11 -2573.8829 -2643.4916 463.51413 20.271065 23.07417 1300 12 -2573.6889 -2642.1642 462.75357 19.941028 23.040095 1400 13 -2573.6138 -2643.3131 466.83853 20.297442 23.223111 1500 14 -2573.6377 -2644.037 469.86295 20.501291 23.358612 - 1600 16 -2573.7132 -2642.1741 467.56259 19.936825 23.25555 - 1700 17 -2573.6318 -2644.3408 473.44986 20.591494 23.519313 - 1800 18 -2573.5331 -2645.0402 476.4419 20.823916 23.653363 - 1900 19 -2573.4381 -2643.6765 475.25076 20.454439 23.599998 - 2000 20 -2573.2109 -2643.7709 477.03683 20.548116 23.680017 - 2100 21 -2572.7952 -2641.9155 475.13352 20.128847 23.594745 - 2200 21 -2572.3464 -2644.6346 482.39664 21.051379 23.920149 - 2300 22 -2572.1743 -2643.3235 481.25163 20.719688 23.86885 - 2400 23 -2572.003 -2641.285 478.59356 20.175918 23.749762 - 2500 24 -2571.9544 -2642.3789 482.04175 20.508634 23.904249 - 2600 25 -2571.5378 -2645.5591 490.12091 21.556075 24.266214 + 1600 15 -2573.7132 -2642.1741 467.56259 19.936825 23.25555 + 1700 15 -2573.6318 -2644.3408 473.44986 20.591494 23.519313 + 1800 16 -2573.5331 -2645.0402 476.4419 20.823916 23.653363 + 1900 17 -2573.4381 -2643.6765 475.25076 20.454439 23.599998 + 2000 18 -2573.2109 -2643.7709 477.03683 20.548116 23.680017 + 2100 19 -2572.7952 -2641.9155 475.13352 20.128847 23.594745 + 2200 20 -2572.3464 -2644.6346 482.39664 21.051379 23.920149 + 2300 21 -2572.1743 -2643.3235 481.25163 20.719688 23.86885 + 2400 22 -2572.003 -2641.285 478.59356 20.175918 23.749762 + 2500 22 -2571.9544 -2642.3789 482.04175 20.508634 23.904249 + 2600 23 -2571.5378 -2645.5591 490.12091 21.556075 24.266214 2700 25 -2571.194 -2643.2392 487.04142 20.980609 24.128245 2800 26 -2570.7174 -2640.0345 482.27121 20.186156 23.91453 - 2900 27 -2570.1078 -2642.3194 488.64361 21.029079 24.200027 - 3000 28 -2569.629 -2639.2966 484.19967 20.288221 24.000929 - 3100 29 -2569.2046 -2639.152 485.43842 20.369711 24.056428 - 3200 30 -2568.7882 -2639.9226 488.49663 20.715389 24.193442 - 3300 30 -2568.3921 -2642.7345 495.61975 21.649606 24.512574 - 3400 31 -2567.891 -2642.4061 496.56031 21.699906 24.554713 - 3500 32 -2567.427 -2639.0374 491.37897 20.853974 24.322578 - 3600 33 -2566.8768 -2638.0079 490.88541 20.714401 24.300465 - 3700 34 -2566.2734 -2639.3392 495.18518 21.277842 24.493104 - 3800 34 -2565.7852 -2641.3533 500.73283 22.006534 24.741652 + 2900 28 -2570.1078 -2642.3194 488.64361 21.029079 24.200027 + 3000 29 -2569.629 -2639.2966 484.19967 20.288221 24.000929 + 3100 30 -2569.2046 -2639.152 485.43842 20.369711 24.056428 + 3200 31 -2568.7882 -2639.9226 488.49663 20.715389 24.193442 + 3300 32 -2568.3921 -2642.7345 495.61975 21.649606 24.512574 + 3400 33 -2567.891 -2642.4061 496.56031 21.699906 24.554713 + 3500 34 -2567.427 -2639.0374 491.37897 20.853974 24.322578 + 3600 34 -2566.8768 -2638.0079 490.88541 20.714401 24.300465 + 3700 35 -2566.2734 -2639.3392 495.18518 21.277842 24.493104 + 3800 36 -2565.7852 -2641.3533 500.73283 22.006534 24.741652 3900 37 -2565.7265 -2638.1821 495.43581 21.100134 24.504333 - 4000 37 -2565.6983 -2639.4683 499.03414 21.482923 24.665547 + 4000 38 -2565.6983 -2639.4683 499.03414 21.482923 24.665547 4100 38 -2565.7639 -2639.2719 499.53281 21.406617 24.687888 - 4200 40 -2565.625 -2640.6103 503.37081 21.836828 24.859839 + 4200 39 -2565.625 -2640.6103 503.37081 21.836828 24.859839 4300 40 -2565.4337 -2638.9291 501.16899 21.40294 24.761193 4400 41 -2565.2841 -2638.0978 500.53725 21.204407 24.732889 4500 42 -2564.9077 -2638.3346 502.30975 21.382989 24.812301 - 4600 43 -2564.6232 -2642.1774 511.25728 22.58494 25.213171 + 4600 42 -2564.6232 -2642.1774 511.25728 22.58494 25.213171 4700 44 -2564.1627 -2641.874 512.04261 22.630698 25.248355 4800 45 -2563.7451 -2638.6352 506.82273 21.809095 25.014493 - 4900 45 -2563.1698 -2638.5762 508.19932 21.959455 25.076167 - 5000 46 -2562.7311 -2638.9256 510.23315 22.188955 25.167288 - 5100 47 -2562.1789 -2637.2983 508.42366 21.875875 25.086218 - 5200 48 -2561.8603 -2638.4362 511.81985 22.300012 25.238375 - 5300 49 -2561.4518 -2638.6128 513.46746 22.470413 25.312192 - 5400 49 -2561.0887 -2636.5462 510.54177 21.974325 25.181115 - 5500 50 -2560.7913 -2637.674 513.91855 22.389358 25.332402 - 5600 51 -2560.4293 -2635.6344 511.01724 21.900824 25.202416 - 5700 52 -2559.956 -2638.664 518.41982 22.920936 25.534069 - 5800 53 -2559.5294 -2636.8718 516.0703 22.523257 25.428805 - 5900 53 -2559.2184 -2637.7882 518.98207 22.880675 25.559259 - 6000 54 -2558.7839 -2637.881 520.33211 23.034231 25.619744 - 6100 55 -2558.2076 -2636.2274 518.42834 22.720496 25.53445 + 4900 46 -2563.1698 -2638.5762 508.19932 21.959455 25.076167 + 5000 47 -2562.7311 -2638.9256 510.23315 22.188955 25.167288 + 5100 48 -2562.1789 -2637.2983 508.42366 21.875875 25.086218 + 5200 49 -2561.8603 -2638.4362 511.81985 22.300012 25.238375 + 5300 50 -2561.4518 -2638.6128 513.46746 22.470413 25.312192 + 5400 50 -2561.0887 -2636.5462 510.54177 21.974325 25.181115 + 5500 51 -2560.7913 -2637.674 513.91855 22.389358 25.332402 + 5600 52 -2560.4293 -2635.6344 511.01724 21.900824 25.202416 + 5700 53 -2559.956 -2638.664 518.41982 22.920936 25.534069 + 5800 54 -2559.5294 -2636.8718 516.0703 22.523257 25.428805 + 5900 55 -2559.2184 -2637.7882 518.98207 22.880675 25.559259 + 6000 55 -2558.7839 -2637.881 520.33211 23.034231 25.619744 + 6100 56 -2558.2076 -2636.2274 518.42834 22.720496 25.53445 6200 57 -2557.7055 -2635.5853 518.46629 22.679729 25.536151 - 6300 57 -2557.275 -2635.3449 519.15358 22.735109 25.566943 + 6300 58 -2557.275 -2635.3449 519.15358 22.735109 25.566943 6400 59 -2556.9861 -2634.0119 517.55898 22.431055 25.495501 - 6500 60 -2556.6947 -2636.4319 523.44577 23.220628 25.759242 - 6600 61 -2556.3261 -2633.5874 518.88303 22.499641 25.554822 + 6500 59 -2556.6947 -2636.4319 523.44577 23.220628 25.759242 + 6600 60 -2556.3261 -2633.5874 518.88303 22.499641 25.554822 6700 61 -2556.0983 -2634.3646 521.38252 22.792298 25.666804 6800 62 -2555.7606 -2632.5328 518.78459 22.357197 25.550411 - 6900 63 -2555.2965 -2634.6317 524.15767 23.103559 25.791137 - 7000 64 -2554.8934 -2637.194 530.43216 23.967159 26.072249 - 7100 65 -2554.5446 -2635.57 528.22644 23.595759 25.973427 - 7200 65 -2554.0567 -2631.7969 521.8733 22.639092 25.688792 - 7300 66 -2553.516 -2636.3304 532.21316 24.116751 26.152042 - 7400 67 -2553.2132 -2631.2954 523.12951 22.738664 25.745074 - 7500 68 -2552.826 -2635.2341 532.13047 23.998434 26.148337 - 7600 69 -2552.5036 -2632.0088 526.65649 23.153076 25.90309 - 7700 70 -2552.022 -2632.2323 528.25595 23.358404 25.97475 - 7800 71 -2551.57 -2633.2608 531.44638 23.789544 26.117688 - 7900 71 -2551.255 -2632.3043 530.48366 23.602743 26.074556 - 8000 72 -2550.8499 -2632.0816 531.11588 23.655854 26.102881 - 8100 73 -2550.5837 -2631.3645 530.61796 23.524571 26.080573 - 8200 74 -2550.5492 -2631.2585 531.09172 23.503718 26.101798 - 8300 75 -2550.571 -2631.4011 532.00391 23.538904 26.142667 - 8400 76 -2550.5563 -2634.2103 538.29195 24.361265 26.424385 - 8500 77 -2550.3181 -2631.2702 533.28023 23.574444 26.199849 - 8600 79 -2549.8887 -2632.7932 537.36071 24.143017 26.382663 - 8700 79 -2549.4418 -2631.583 536.05745 23.920729 26.324274 - 8800 80 -2549.0389 -2633.5074 540.85459 24.598449 26.539197 - 8900 81 -2548.632 -2630.007 534.9072 23.69757 26.27274 - 9000 82 -2548.5009 -2631.2347 538.06423 24.093293 26.414182 - 9100 83 -2548.1807 -2629.7776 536.11497 23.762211 26.326851 - 9200 84 -2548.013 -2628.7314 534.75002 23.506386 26.265699 - 9300 85 -2547.7615 -2630.5208 539.22355 24.100708 26.466123 - 9400 85 -2547.3193 -2629.0508 537.3089 23.801401 26.380342 - 9500 86 -2546.9048 -2632.3171 544.87205 24.873305 26.719188 - 9600 87 -2546.4783 -2631.3151 543.83909 24.705735 26.672909 - 9700 88 -2546.0177 -2631.6459 545.58652 24.936195 26.751198 - 9800 89 -2545.5995 -2630.0939 543.46879 24.606005 26.656319 - 9900 89 -2545.3065 -2628.1317 540.38322 24.119904 26.518079 - 10000 90 -2545.0477 -2631.2427 547.46396 25.101238 26.835312 -Loop time of 90.2774 on 4 procs for 10000 steps with 1440 atoms + 6900 64 -2555.2965 -2634.6317 524.15767 23.103559 25.791137 + 7000 65 -2554.8934 -2637.194 530.43216 23.967159 26.072249 + 7100 66 -2554.5446 -2635.57 528.22644 23.595759 25.973427 + 7200 67 -2554.0567 -2631.7969 521.8733 22.639092 25.688792 + 7300 69 -2553.516 -2636.3304 532.21316 24.116751 26.152042 + 7400 70 -2553.2132 -2631.2954 523.12951 22.738664 25.745074 + 7500 71 -2552.826 -2635.2341 532.13047 23.998434 26.148337 + 7600 72 -2552.5036 -2632.0088 526.65649 23.153076 25.90309 + 7700 72 -2552.022 -2632.2323 528.25595 23.358404 25.97475 + 7800 73 -2551.57 -2633.2608 531.44638 23.789544 26.117688 + 7900 74 -2551.255 -2632.3043 530.48366 23.602743 26.074556 + 8000 75 -2550.8499 -2632.0816 531.11588 23.655854 26.102881 + 8100 76 -2550.5837 -2631.3645 530.61796 23.524571 26.080573 + 8200 76 -2550.5492 -2631.2585 531.09172 23.503718 26.101798 + 8300 77 -2550.571 -2631.4011 532.00391 23.538904 26.142667 + 8400 78 -2550.5563 -2634.2103 538.29195 24.361265 26.424385 + 8500 79 -2550.3181 -2631.2702 533.28023 23.574444 26.199849 + 8600 80 -2549.8887 -2632.7932 537.36071 24.143017 26.382663 + 8700 80 -2549.4418 -2631.583 536.05745 23.920729 26.324274 + 8800 81 -2549.0389 -2633.5074 540.85459 24.598449 26.539197 + 8900 82 -2548.632 -2630.007 534.9072 23.69757 26.27274 + 9000 84 -2548.5009 -2631.2347 538.06423 24.093293 26.414182 + 9100 85 -2548.1807 -2629.7776 536.11497 23.762211 26.326851 + 9200 86 -2548.013 -2628.7314 534.75002 23.506386 26.265699 + 9300 87 -2547.7615 -2630.5208 539.22355 24.100708 26.466123 + 9400 88 -2547.3193 -2629.0508 537.3089 23.801401 26.380342 + 9500 88 -2546.9048 -2632.3171 544.87205 24.873305 26.719188 + 9600 89 -2546.4783 -2631.3151 543.83909 24.705735 26.672909 + 9700 90 -2546.0177 -2631.6459 545.58652 24.936195 26.751198 + 9800 91 -2545.5995 -2630.0939 543.46879 24.606005 26.656319 + 9900 92 -2545.3065 -2628.1317 540.38322 24.119904 26.518079 + 10000 92 -2545.0477 -2631.2427 547.46396 25.101238 26.835312 +Loop time of 92.4189 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 35.8366 (39.6961) -Neigh time (%) = 14.9238 (16.531) -Comm time (%) = 9.50541 (10.5291) -Outpt time (%) = 0.125686 (0.139222) -Other time (%) = 29.8859 (33.1045) +Pair time (%) = 36.0969 (39.058) +Neigh time (%) = 15.1529 (16.3959) +Comm time (%) = 9.35195 (10.1191) +Outpt time (%) = 0.145851 (0.157815) +Other time (%) = 31.6712 (34.2692) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_frac_step.screen b/examples/USER/atc/thermal/bar1d_frac_step.screen index 761b6a3ae6..183a00d34b 100644 --- a/examples/USER/atc/thermal/bar1d_frac_step.screen +++ b/examples/USER/atc/thermal/bar1d_frac_step.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,17 +20,17 @@ Setting up run ... Memory usage per processor = 19.8816 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 154.52519 39.965279 24 - 100 1.9 -2518.1866 -2595.4493 154.52519 22.500023 24 - 200 3 -2568.5847 -2645.8474 154.52519 22.500023 24 - 300 3.9 -2559.7999 -2637.0626 154.52519 22.500023 24 - 400 4.5 -2558.3822 -2635.6449 154.52519 22.500023 24 -Loop time of 4.51728 on 4 procs for 400 steps with 1440 atoms + 100 0.66 -2518.1866 -2595.4493 154.52519 22.500023 24 + 200 1.3 -2568.5847 -2645.8474 154.52519 22.500023 24 + 300 1.9 -2559.7999 -2637.0626 154.52519 22.500023 24 + 400 2.5 -2558.3822 -2635.6449 154.52519 22.500023 24 +Loop time of 2.50287 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.57556 (34.8784) -Neigh time (%) = 0.622924 (13.7898) -Comm time (%) = 1.49793 (33.1599) -Outpt time (%) = 0.000779629 (0.0172588) -Other time (%) = 0.820097 (18.1546) +Pair time (%) = 1.43393 (57.2913) +Neigh time (%) = 0.570088 (22.7774) +Comm time (%) = 0.288469 (11.5255) +Outpt time (%) = 0.000807345 (0.0322568) +Other time (%) = 0.209579 (8.37353) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -54,113 +54,113 @@ Setting up run ... Memory usage per processor = 26.532 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2558.3822 -2635.6449 154.52519 22.500023 24 - 100 0.67 -2552.5043 -2632.8749 156.62853 23.405103 24.24501 + 100 0.66 -2552.5043 -2632.8749 156.62853 23.405103 24.24501 200 1.3 -2549.8719 -2634.1326 158.91067 24.537953 24.510846 300 2 -2545.083 -2628.7145 161.33532 24.354702 24.793283 400 2.7 -2542.0333 -2630.2815 165.63086 25.699172 25.293653 500 3.3 -2539.6855 -2626.4322 168.67671 25.261904 25.648452 - 600 4 -2537.684 -2628.9976 171.74862 26.591857 26.006286 - 700 4.7 -2534.3129 -2623.8423 174.55244 26.072259 26.332891 - 800 5.3 -2533.4405 -2621.8368 176.45846 25.742306 26.554915 - 900 6 -2534.1228 -2623.6956 178.22609 26.084904 26.760819 - 1000 6.6 -2531.8714 -2622.5054 179.14012 26.393948 26.867291 - 1100 7.3 -2532.8133 -2624.0546 180.82964 26.57081 27.064097 - 1200 8 -2529.4099 -2622.3883 182.33958 27.076676 27.239983 - 1300 8.6 -2530.8526 -2622.632 183.69362 26.727531 27.39771 - 1400 9.3 -2524.224 -2618.001 185.22706 27.309211 27.576333 - 1500 9.9 -2528.5455 -2625.7848 186.81972 28.317519 27.761855 - 1600 11 -2525.517 -2623.0676 188.31399 28.408145 27.935918 - 1700 11 -2525.1661 -2618.5626 188.27434 27.198421 27.931299 - 1800 12 -2524.8789 -2622.1289 189.17398 28.320604 28.036093 - 1900 14 -2521.3182 -2616.9976 189.99006 27.863221 28.131155 - 2000 14 -2524.9482 -2622.0399 191.26094 28.274519 28.279195 - 2100 15 -2519.3593 -2615.432 192.0516 27.977779 28.371295 - 2200 16 -2520.8632 -2618.5921 192.79971 28.460108 28.45844 - 2300 17 -2517.3073 -2615.3736 193.39264 28.55832 28.527508 - 2400 18 -2520.0587 -2618.6888 194.56198 28.722533 28.66372 - 2500 18 -2523.7628 -2620.4444 193.95494 28.155125 28.593008 - 2600 19 -2520.3049 -2616.8463 193.8447 28.114265 28.580167 - 2700 20 -2518.6173 -2617.33 194.44248 28.746593 28.649799 - 2800 20 -2519.9088 -2619.7533 195.22023 29.076198 28.740396 - 2900 21 -2518.2877 -2617.8408 195.71077 28.991324 28.797537 - 3000 22 -2519.7894 -2619.1288 196.33228 28.929071 28.869935 - 3100 22 -2517.6906 -2618.7609 196.62015 29.433147 28.903467 - 3200 23 -2520.7444 -2617.9402 196.13681 28.304817 28.847164 - 3300 23 -2519.6307 -2615.5967 196.07965 27.946722 28.840507 - 3400 24 -2518.1719 -2616.9329 196.66214 28.76065 28.908359 - 3500 25 -2518.6985 -2616.6925 196.59502 28.537311 28.90054 - 3600 26 -2519.0042 -2618.7537 197.35088 29.048524 28.988587 - 3700 26 -2518.3943 -2616.1502 196.85544 28.467961 28.930875 - 3800 27 -2514.9161 -2613.9237 197.35119 28.832463 28.988623 - 3900 27 -2518.3393 -2617.5157 197.36535 28.881624 28.990272 - 4000 28 -2519.4322 -2618.5633 196.14318 28.868422 28.847906 - 4100 29 -2519.058 -2616.3128 196.64923 28.322019 28.906854 - 4200 29 -2518.7765 -2621.3015 197.08878 29.856777 28.958056 - 4300 30 -2518.2567 -2618.9544 197.14618 29.324669 28.964742 - 4400 31 -2514.8229 -2610.4412 198.37372 27.845463 29.107733 - 4500 31 -2518.6999 -2621.3277 199.20162 29.886727 29.204172 - 4600 32 -2517.9045 -2615.9276 198.4982 28.545758 29.122233 - 4700 33 -2516.7228 -2615.8136 198.68483 28.856684 29.143974 - 4800 34 -2520.2107 -2619.749 198.0603 28.986989 29.071224 - 4900 35 -2517.4831 -2618.4664 198.0633 29.407828 29.071574 - 5000 36 -2518.3202 -2618.3372 198.00689 29.126411 29.065003 - 5100 37 -2517.7374 -2615.8784 198.14951 28.580106 29.081616 - 5200 37 -2519.2208 -2617.7451 197.42033 28.691739 28.996677 - 5300 38 -2517.6707 -2617.7618 197.94662 29.147992 29.057983 - 5400 39 -2516.8563 -2616.1453 196.81438 28.914436 28.926093 - 5500 39 -2518.1049 -2615.5854 196.97376 28.387729 28.944658 - 5600 40 -2519.4547 -2617.9107 196.82232 28.67181 28.927017 - 5700 41 -2515.4908 -2614.9193 198.10022 28.955028 29.075874 - 5800 41 -2517.5156 -2614.7566 199.09678 28.317986 29.19196 - 5900 42 -2514.4073 -2611.889 199.59808 28.38812 29.250354 - 6000 43 -2515.9884 -2617.0167 199.84825 29.420913 29.279495 - 6100 43 -2519.0803 -2616.8917 198.58963 28.484096 29.132884 - 6200 44 -2520.7756 -2615.8458 196.59931 27.685828 28.90104 - 6300 44 -2523.3359 -2619.8562 195.68645 28.108116 28.794704 - 6400 45 -2520.2637 -2618.5459 195.57653 28.621217 28.7819 - 6500 46 -2517.5582 -2617.516 196.18102 29.109158 28.852314 - 6600 46 -2517.2535 -2616.6764 196.40618 28.953418 28.878542 - 6700 47 -2519.3703 -2618.718 197.16334 28.931504 28.966741 - 6800 48 -2518.4833 -2615.1878 197.01299 28.161747 28.949228 - 6900 48 -2520.6821 -2618.6087 196.52515 28.517655 28.892402 - 7000 49 -2520.5353 -2616.7065 195.86855 28.006459 28.815917 - 7100 50 -2517.9476 -2620.0888 195.84161 29.745001 28.812778 - 7200 50 -2520.3188 -2619.9923 196.29834 29.026379 28.865981 - 7300 51 -2520.019 -2617.5856 196.51155 28.412825 28.890817 - 7400 52 -2517.3548 -2615.9011 196.63984 28.698129 28.905761 - 7500 52 -2519.1854 -2614.7882 197.14349 27.84093 28.964429 - 7600 53 -2520.2412 -2618.2459 196.4216 28.540386 28.880339 - 7700 54 -2519.5564 -2619.0182 196.41019 28.964734 28.87901 - 7800 55 -2515.8187 -2614.3055 196.96013 28.680787 28.94307 - 7900 56 -2517.7437 -2618.3389 197.99869 29.294776 29.064048 - 8000 57 -2516.1958 -2615.3797 198.1845 28.883784 29.085692 - 8100 58 -2512.7208 -2611.2195 199.13814 28.684256 29.196778 - 8200 58 -2512.9493 -2612.2569 199.29238 28.91983 29.214744 - 8300 59 -2513.7878 -2615.9616 199.93983 29.754506 29.290163 - 8400 60 -2513.8883 -2612.4143 200.2124 28.692219 29.321914 - 8500 60 -2513.5448 -2613.6577 201.25162 29.154345 29.442968 - 8600 61 -2514.0373 -2615.8877 201.30457 29.660325 29.449136 - 8700 62 -2516.4725 -2617.5851 202.01401 29.445459 29.531776 - 8800 62 -2512.447 -2613.6919 202.6094 29.483999 29.601131 - 8900 63 -2511.2282 -2614.8801 203.35526 30.18495 29.688013 - 9000 64 -2513.6189 -2614.7829 203.42457 29.460443 29.696086 - 9100 64 -2516.2403 -2616.7038 203.00618 29.256458 29.647349 - 9200 65 -2513.5758 -2614.8621 202.67684 29.496061 29.608986 - 9300 65 -2511.9519 -2611.571 202.93946 29.010549 29.639577 - 9400 66 -2512.0828 -2613.4151 202.91769 29.509457 29.637042 - 9500 67 -2513.3277 -2613.1558 203.15617 29.071383 29.664821 - 9600 67 -2511.4011 -2613.9597 203.2571 29.866546 29.676579 - 9700 68 -2512.7013 -2612.2983 202.78084 29.004111 29.621101 - 9800 69 -2511.842 -2613.6997 203.42265 29.662439 29.695862 - 9900 69 -2514.1908 -2615.9923 202.92404 29.646084 29.637782 - 10000 70 -2515.2188 -2615.5109 202.63891 29.206539 29.604568 -Loop time of 69.965 on 4 procs for 10000 steps with 1440 atoms + 600 5.7 -2537.684 -2628.9976 171.74862 26.591857 26.006286 + 700 6.7 -2534.3129 -2623.8423 174.55244 26.072259 26.332891 + 800 7.9 -2533.4405 -2621.8368 176.45846 25.742306 26.554915 + 900 8.6 -2534.1228 -2623.6956 178.22609 26.084904 26.760819 + 1000 9.3 -2531.8714 -2622.5054 179.14012 26.393948 26.867291 + 1100 10 -2532.8133 -2624.0546 180.82964 26.57081 27.064097 + 1200 11 -2529.4099 -2622.3883 182.33958 27.076676 27.239983 + 1300 12 -2530.8526 -2622.632 183.69362 26.727531 27.39771 + 1400 13 -2524.224 -2618.001 185.22706 27.309211 27.576333 + 1500 14 -2528.5455 -2625.7848 186.81972 28.317519 27.761855 + 1600 14 -2525.517 -2623.0676 188.31399 28.408145 27.935918 + 1700 15 -2525.1661 -2618.5626 188.27434 27.198421 27.931299 + 1800 16 -2524.8789 -2622.1289 189.17398 28.320604 28.036093 + 1900 16 -2521.3182 -2616.9976 189.99006 27.863221 28.131155 + 2000 17 -2524.9482 -2622.0399 191.26094 28.274519 28.279195 + 2100 18 -2519.3593 -2615.432 192.0516 27.977779 28.371295 + 2200 19 -2520.8632 -2618.5921 192.79971 28.460108 28.45844 + 2300 19 -2517.3073 -2615.3736 193.39264 28.55832 28.527508 + 2400 20 -2520.0587 -2618.6888 194.56198 28.722533 28.66372 + 2500 21 -2523.7628 -2620.4444 193.95494 28.155125 28.593008 + 2600 22 -2520.3049 -2616.8463 193.8447 28.114265 28.580167 + 2700 23 -2518.6173 -2617.33 194.44248 28.746593 28.649799 + 2800 23 -2519.9088 -2619.7533 195.22023 29.076198 28.740396 + 2900 24 -2518.2877 -2617.8408 195.71077 28.991324 28.797537 + 3000 26 -2519.7894 -2619.1288 196.33228 28.929071 28.869935 + 3100 27 -2517.6906 -2618.7609 196.62015 29.433147 28.903467 + 3200 27 -2520.7444 -2617.9402 196.13681 28.304817 28.847164 + 3300 28 -2519.6307 -2615.5967 196.07965 27.946722 28.840507 + 3400 29 -2518.1719 -2616.9329 196.66214 28.76065 28.908359 + 3500 30 -2518.6985 -2616.6925 196.59502 28.537311 28.90054 + 3600 30 -2519.0042 -2618.7537 197.35088 29.048524 28.988587 + 3700 31 -2518.3943 -2616.1502 196.85544 28.467961 28.930875 + 3800 32 -2514.9161 -2613.9237 197.35119 28.832463 28.988623 + 3900 32 -2518.3393 -2617.5157 197.36535 28.881624 28.990272 + 4000 33 -2519.4322 -2618.5633 196.14318 28.868422 28.847906 + 4100 34 -2519.058 -2616.3128 196.64923 28.322019 28.906854 + 4200 34 -2518.7765 -2621.3015 197.08878 29.856777 28.958056 + 4300 35 -2518.2567 -2618.9544 197.14618 29.324669 28.964742 + 4400 36 -2514.8229 -2610.4412 198.37372 27.845463 29.107733 + 4500 36 -2518.6999 -2621.3277 199.20162 29.886727 29.204172 + 4600 37 -2517.9045 -2615.9276 198.4982 28.545758 29.122233 + 4700 38 -2516.7228 -2615.8136 198.68483 28.856684 29.143974 + 4800 38 -2520.2107 -2619.749 198.0603 28.986989 29.071224 + 4900 39 -2517.4831 -2618.4664 198.0633 29.407828 29.071574 + 5000 40 -2518.3202 -2618.3372 198.00689 29.126411 29.065003 + 5100 40 -2517.7374 -2615.8784 198.14951 28.580106 29.081616 + 5200 41 -2519.2208 -2617.7451 197.42033 28.691739 28.996677 + 5300 42 -2517.6707 -2617.7618 197.94662 29.147992 29.057983 + 5400 43 -2516.8563 -2616.1453 196.81438 28.914436 28.926093 + 5500 43 -2518.1049 -2615.5854 196.97376 28.387729 28.944658 + 5600 45 -2519.4547 -2617.9107 196.82232 28.67181 28.927017 + 5700 46 -2515.4908 -2614.9193 198.10022 28.955028 29.075874 + 5800 47 -2517.5156 -2614.7566 199.09678 28.317986 29.19196 + 5900 48 -2514.4073 -2611.889 199.59808 28.38812 29.250354 + 6000 49 -2515.9884 -2617.0167 199.84825 29.420913 29.279495 + 6100 49 -2519.0803 -2616.8917 198.58963 28.484096 29.132884 + 6200 50 -2520.7756 -2615.8458 196.59931 27.685828 28.90104 + 6300 51 -2523.3359 -2619.8562 195.68645 28.108116 28.794704 + 6400 51 -2520.2637 -2618.5459 195.57653 28.621217 28.7819 + 6500 52 -2517.5582 -2617.516 196.18102 29.109158 28.852314 + 6600 53 -2517.2535 -2616.6764 196.40618 28.953418 28.878542 + 6700 54 -2519.3703 -2618.718 197.16334 28.931504 28.966741 + 6800 54 -2518.4833 -2615.1878 197.01299 28.161747 28.949228 + 6900 55 -2520.6821 -2618.6087 196.52515 28.517655 28.892402 + 7000 56 -2520.5353 -2616.7065 195.86855 28.006459 28.815917 + 7100 56 -2517.9476 -2620.0888 195.84161 29.745001 28.812778 + 7200 57 -2520.3188 -2619.9923 196.29834 29.026379 28.865981 + 7300 58 -2520.019 -2617.5856 196.51155 28.412825 28.890817 + 7400 59 -2517.3548 -2615.9011 196.63984 28.698129 28.905761 + 7500 59 -2519.1854 -2614.7882 197.14349 27.84093 28.964429 + 7600 60 -2520.2412 -2618.2459 196.4216 28.540386 28.880339 + 7700 61 -2519.5564 -2619.0182 196.41019 28.964734 28.87901 + 7800 61 -2515.8187 -2614.3055 196.96013 28.680787 28.94307 + 7900 62 -2517.7437 -2618.3389 197.99869 29.294776 29.064048 + 8000 63 -2516.1958 -2615.3797 198.1845 28.883784 29.085692 + 8100 63 -2512.7208 -2611.2195 199.13814 28.684256 29.196778 + 8200 65 -2512.9493 -2612.2569 199.29238 28.91983 29.214744 + 8300 65 -2513.7878 -2615.9616 199.93983 29.754506 29.290163 + 8400 66 -2513.8883 -2612.4143 200.2124 28.692219 29.321914 + 8500 67 -2513.5448 -2613.6577 201.25162 29.154345 29.442968 + 8600 68 -2514.0373 -2615.8877 201.30457 29.660325 29.449136 + 8700 69 -2516.4725 -2617.5851 202.01401 29.445459 29.531776 + 8800 69 -2512.447 -2613.6919 202.6094 29.483999 29.601131 + 8900 70 -2511.2282 -2614.8801 203.35526 30.18495 29.688013 + 9000 71 -2513.6189 -2614.7829 203.42457 29.460442 29.696086 + 9100 71 -2516.2403 -2616.7038 203.00618 29.256458 29.647349 + 9200 72 -2513.5758 -2614.8621 202.67684 29.496061 29.608986 + 9300 73 -2511.9519 -2611.571 202.93946 29.010549 29.639577 + 9400 73 -2512.0828 -2613.4151 202.91769 29.509457 29.637042 + 9500 74 -2513.3277 -2613.1558 203.15617 29.071383 29.664821 + 9600 75 -2511.4011 -2613.9597 203.2571 29.866546 29.676579 + 9700 75 -2512.7013 -2612.2983 202.78084 29.004111 29.621101 + 9800 76 -2511.842 -2613.6997 203.42265 29.662439 29.695862 + 9900 77 -2514.1908 -2615.9923 202.92404 29.646084 29.637782 + 10000 77 -2515.2188 -2615.5109 202.63891 29.206539 29.604568 +Loop time of 77.4538 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 35.3853 (50.5757) -Neigh time (%) = 14.4046 (20.5883) -Comm time (%) = 6.90306 (9.86646) -Outpt time (%) = 0.0317107 (0.0453237) -Other time (%) = 13.2403 (18.9242) +Pair time (%) = 36.4608 (47.0743) +Neigh time (%) = 14.9246 (19.269) +Comm time (%) = 12.5489 (16.2018) +Outpt time (%) = 0.0317135 (0.0409451) +Other time (%) = 13.4878 (17.414) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_hoover.screen b/examples/USER/atc/thermal/bar1d_hoover.screen index ef6792728c..8b0d719071 100644 --- a/examples/USER/atc/thermal/bar1d_hoover.screen +++ b/examples/USER/atc/thermal/bar1d_hoover.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-37.835 -16.215 -16.215) to (37.835 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -23,17 +23,17 @@ Setting up run ... Memory usage per processor = 53.7491 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3635.4921 -3841.4065 412.06718 39.976852 20 - 100 1.1 -3633.2821 -3735.9436 412.06718 19.931021 20 - 200 2.2 -3633.7032 -3745.5364 412.06718 21.711641 20 - 300 3.2 -3633.3886 -3737.9656 412.06718 20.30289 20 - 400 4.3 -3633.276 -3743.2469 412.06718 21.350106 20 -Loop time of 4.31045 on 4 procs for 400 steps with 2016 atoms + 100 1.3 -3633.2821 -3735.9436 412.06718 19.931021 20 + 200 2.4 -3633.7032 -3745.5364 412.06718 21.711641 20 + 300 3.4 -3633.3886 -3737.9656 412.06718 20.30289 20 + 400 4.5 -3633.276 -3743.2469 412.06718 21.350106 20 +Loop time of 4.53745 on 4 procs for 400 steps with 2016 atoms -Pair time (%) = 2.02709 (47.0274) -Neigh time (%) = 0.849269 (19.7026) -Comm time (%) = 0.471024 (10.9275) -Outpt time (%) = 0.00154418 (0.0358241) -Other time (%) = 0.961519 (22.3067) +Pair time (%) = 2.0512 (45.206) +Neigh time (%) = 0.873153 (19.2433) +Comm time (%) = 0.597278 (13.1633) +Outpt time (%) = 0.00159609 (0.035176) +Other time (%) = 1.01422 (22.3523) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -58,12 +58,12 @@ Memory usage per processor = 60.4959 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -3633.276 -3743.2469 412.06718 21.350106 20 100 1.2 -3633.0184 -3737.5606 433.0597 20.296137 21.709743 - 200 3.7 -3630.978 -3736.759 437.07782 20.536657 21.889764 - 300 4.8 -3630.2807 -3738.4664 441.08703 21.003524 22.069386 - 400 6.5 -3628.7648 -3738.253 445.01494 21.256382 22.245365 - 500 7.6 -3628.6774 -3736.2098 448.44051 20.876689 22.398838 - 600 8.7 -3629.0146 -3738.7086 451.21751 21.296345 22.523254 - 700 9.9 -3629.4762 -3735.9701 453.6179 20.675069 22.630797 + 200 2.3 -3630.978 -3736.759 437.07782 20.536657 21.889764 + 300 3.5 -3630.2807 -3738.4664 441.08703 21.003524 22.069386 + 400 4.7 -3628.7648 -3738.253 445.01494 21.256382 22.245365 + 500 5.8 -3628.6774 -3736.2098 448.44051 20.876689 22.398838 + 600 8.2 -3629.0146 -3738.7086 451.21751 21.296345 22.523254 + 700 9.3 -3629.4762 -3735.9701 453.6179 20.675069 22.630797 800 11 -3628.5517 -3737.9603 455.96852 21.240918 22.73611 900 12 -3627.9946 -3734.9525 458.36001 20.765138 22.843254 1000 13 -3627.1175 -3734.63 460.8795 20.872814 22.956133 @@ -73,47 +73,47 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] 1400 18 -3622.477 -3733.4261 471.32308 21.540006 23.424029 1500 19 -3620.9818 -3734.3366 474.23412 22.007035 23.55445 1600 20 -3619.2598 -3731.8302 477.03372 21.854767 23.679878 - 1700 21 -3617.6892 -3731.965 479.84714 22.185839 23.805926 + 1700 22 -3617.6892 -3731.965 479.84714 22.185839 23.805926 1800 23 -3616.4338 -3730.6552 482.89708 22.175296 23.94257 1900 24 -3614.9486 -3731.4426 485.8722 22.616502 24.075862 - 2000 26 -3612.9578 -3730.0656 488.82273 22.735673 24.208052 - 2100 27 -3611.6636 -3730.1037 491.71943 22.994329 24.337831 - 2200 28 -3609.638 -3726.0041 494.55968 22.591684 24.465081 - 2300 29 -3607.7636 -3726.2043 497.44291 22.994443 24.594256 - 2400 31 -3606.1931 -3729.5114 500.355 23.9414 24.724724 - 2500 32 -3605.654 -3728.5288 502.92122 23.85529 24.839697 - 2600 33 -3604.6683 -3726.5822 505.03954 23.668739 24.934602 - 2700 34 -3603.4727 -3727.5047 507.08456 24.079967 25.026224 - 2800 35 -3601.3844 -3722.0574 509.55631 23.42783 25.136963 - 2900 36 -3599.1203 -3724.1692 512.37703 24.277383 25.263338 - 3000 37 -3597.4403 -3722.913 515.29334 24.359653 25.393995 - 3100 39 -3596.4637 -3721.0822 517.95476 24.193817 25.513233 - 3200 40 -3595.7063 -3720.5662 520.17135 24.240706 25.612541 - 3300 41 -3594.7208 -3723.5103 522.05786 25.003593 25.697061 - 3400 43 -3595.1342 -3723.1049 523.68038 24.844616 25.769754 - 3500 44 -3594.1992 -3722.8206 524.96184 24.970947 25.827166 + 2000 25 -3612.9578 -3730.0656 488.82273 22.735673 24.208052 + 2100 26 -3611.6636 -3730.1037 491.71943 22.994329 24.337831 + 2200 29 -3609.638 -3726.0041 494.55968 22.591684 24.465081 + 2300 31 -3607.7636 -3726.2043 497.44291 22.994443 24.594256 + 2400 32 -3606.1931 -3729.5114 500.355 23.9414 24.724724 + 2500 33 -3605.654 -3728.5288 502.92122 23.85529 24.839697 + 2600 34 -3604.6683 -3726.5822 505.03954 23.668739 24.934602 + 2700 35 -3603.4727 -3727.5047 507.08456 24.079967 25.026224 + 2800 37 -3601.3844 -3722.0574 509.55631 23.42783 25.136963 + 2900 38 -3599.1203 -3724.1692 512.37703 24.277383 25.263338 + 3000 39 -3597.4403 -3722.913 515.29334 24.359653 25.393995 + 3100 40 -3596.4637 -3721.0822 517.95476 24.193817 25.513233 + 3200 41 -3595.7063 -3720.5662 520.17135 24.240706 25.612541 + 3300 43 -3594.7208 -3723.5103 522.05786 25.003593 25.697061 + 3400 44 -3595.1342 -3723.1049 523.68038 24.844616 25.769754 + 3500 45 -3594.1992 -3722.8206 524.96184 24.970947 25.827166 3600 46 -3592.921 -3718.6757 526.62229 24.414414 25.901558 - 3700 47 -3592.0787 -3722.0021 528.37927 25.223739 25.980275 - 3800 48 -3591.4326 -3720.3866 529.9943 25.035536 26.052632 - 3900 49 -3591.1339 -3719.2518 531.21478 24.873215 26.107312 - 4000 50 -3588.7466 -3717.6921 532.70635 25.033882 26.174138 - 4100 51 -3586.8667 -3716.2661 534.88978 25.121998 26.27196 - 4200 52 -3585.4841 -3715.0705 537.1895 25.158292 26.374993 - 4300 54 -3583.4751 -3715.4056 539.48252 25.613395 26.477725 - 4400 55 -3582.8059 -3716.1375 541.63579 25.885404 26.574196 - 4500 56 -3582.2104 -3717.0156 543.25614 26.171504 26.646792 - 4600 57 -3580.8062 -3712.9347 545.04092 25.65184 26.726754 - 4700 58 -3579.0105 -3714.252 547.03816 26.256204 26.816235 - 4800 59 -3577.652 -3714.1416 549.10337 26.49851 26.908761 - 4900 60 -3576.446 -3714.0514 551.00751 26.715137 26.994071 - 5000 63 -3574.4655 -3713.6631 553.07998 27.024264 27.086922 -Loop time of 62.6653 on 4 procs for 5000 steps with 2016 atoms + 3700 48 -3592.0787 -3722.0021 528.37927 25.223739 25.980275 + 3800 49 -3591.4326 -3720.3866 529.9943 25.035536 26.052632 + 3900 51 -3591.1339 -3719.2518 531.21478 24.873215 26.107312 + 4000 52 -3588.7466 -3717.6921 532.70635 25.033882 26.174138 + 4100 54 -3586.8667 -3716.2661 534.88978 25.121998 26.27196 + 4200 55 -3585.4841 -3715.0705 537.1895 25.158292 26.374993 + 4300 56 -3583.4751 -3715.4056 539.48252 25.613395 26.477725 + 4400 58 -3582.8059 -3716.1375 541.63579 25.885404 26.574196 + 4500 59 -3582.2104 -3717.0156 543.25614 26.171504 26.646792 + 4600 60 -3580.8062 -3712.9347 545.04092 25.65184 26.726754 + 4700 61 -3579.0105 -3714.252 547.03816 26.256204 26.816235 + 4800 62 -3577.652 -3714.1416 549.10337 26.49851 26.908761 + 4900 64 -3576.446 -3714.0514 551.00751 26.715137 26.994071 + 5000 65 -3574.4655 -3713.6631 553.07998 27.024264 27.086922 +Loop time of 64.9415 on 4 procs for 5000 steps with 2016 atoms -Pair time (%) = 25.9488 (41.4085) -Neigh time (%) = 10.8242 (17.273) -Comm time (%) = 6.93581 (11.068) -Outpt time (%) = 0.0361366 (0.057666) -Other time (%) = 18.9204 (30.1928) +Pair time (%) = 25.9496 (39.9584) +Neigh time (%) = 11.1247 (17.1303) +Comm time (%) = 7.93018 (12.2113) +Outpt time (%) = 0.0381702 (0.0587763) +Other time (%) = 19.899 (30.6414) Nlocal: 504 ave 504 max 504 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_interpolate.screen b/examples/USER/atc/thermal/bar1d_interpolate.screen index b778cb5755..ef81d3b768 100644 --- a/examples/USER/atc/thermal/bar1d_interpolate.screen +++ b/examples/USER/atc/thermal/bar1d_interpolate.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-27.025 -16.215 -16.215) to (27.025 16.215 16.215) 2 by 1 by 2 MPI processor grid @@ -20,17 +20,17 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 0.79 -2537.6764 -2606.3542 412.06718 20 20 - 200 1.6 -2584.8754 -2653.5532 412.06718 20 20 - 300 2.4 -2575.3126 -2643.9904 412.06718 20 20 - 400 3.2 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 3.17319 on 4 procs for 400 steps with 1440 atoms + 100 0.76 -2537.6764 -2606.3542 412.06718 20 20 + 200 1.5 -2584.8754 -2653.5532 412.06718 20 20 + 300 2.3 -2575.3126 -2643.9904 412.06718 20 20 + 400 3 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 3.00967 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.48342 (46.7485) -Neigh time (%) = 0.572685 (18.0476) -Comm time (%) = 0.359244 (11.3212) -Outpt time (%) = 0.00160301 (0.0505172) -Other time (%) = 0.75624 (23.8322) +Pair time (%) = 1.42262 (47.2682) +Neigh time (%) = 0.581221 (19.3118) +Comm time (%) = 0.261314 (8.68247) +Outpt time (%) = 0.00157505 (0.052333) +Other time (%) = 0.742944 (24.6852) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -53,14 +53,14 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 500 0.87 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 -Loop time of 0.874993 on 4 procs for 100 steps with 1440 atoms + 500 0.98 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 +Loop time of 0.979355 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.352342 (40.268) -Neigh time (%) = 0.143739 (16.4275) -Comm time (%) = 0.0619471 (7.07973) -Outpt time (%) = 0.000395536 (0.0452045) -Other time (%) = 0.316569 (36.1796) +Pair time (%) = 0.364224 (37.1902) +Neigh time (%) = 0.151928 (15.5131) +Comm time (%) = 0.104 (10.6193) +Outpt time (%) = 0.000391006 (0.0399249) +Other time (%) = 0.358811 (36.6375) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -84,28 +84,28 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5342 -2643.6832 433.11971 20.428433 21.712432 - 100 0.87 -2573.5097 -2644.702 436.57572 20.732249 21.867268 - 200 1.7 -2573.5112 -2641.7502 439.66841 19.872211 22.005828 - 300 2.6 -2573.3491 -2646.3078 442.69161 21.246649 22.141274 - 400 3.5 -2573.2822 -2641.2514 445.36751 19.793633 22.261161 - 500 4.5 -2572.8845 -2643.9862 447.90976 20.705853 22.375059 - 600 5.7 -2572.6755 -2641.3224 450.33699 19.990965 22.483804 - 700 6.7 -2572.2821 -2642.5297 452.633 20.457107 22.586671 - 800 7.7 -2571.8547 -2641.9891 454.79418 20.424169 22.683497 - 900 8.9 -2571.4933 -2642.7882 456.85387 20.762116 22.775775 + 100 0.94 -2573.5097 -2644.702 436.57572 20.732249 21.867268 + 200 1.9 -2573.5112 -2641.7502 439.66841 19.872211 22.005828 + 300 3.8 -2573.3491 -2646.3078 442.69161 21.246649 22.141274 + 400 4.7 -2573.2822 -2641.2514 445.36751 19.793633 22.261161 + 500 5.7 -2572.8845 -2643.9862 447.90976 20.705853 22.375059 + 600 6.9 -2572.6755 -2641.3224 450.33699 19.990965 22.483804 + 700 7.8 -2572.2821 -2642.5297 452.633 20.457107 22.586671 + 800 8.7 -2571.8547 -2641.9891 454.79418 20.424169 22.683497 + 900 9.6 -2571.4933 -2642.7882 456.85387 20.762116 22.775775 1000 10 -2571.0496 -2643.7527 458.82574 21.172182 22.86412 - 1100 12 -2570.5809 -2641.69 460.75038 20.708018 22.950348 - 1200 13 -2570.1887 -2641.7751 462.58586 20.847009 23.032581 - 1300 15 -2569.6728 -2640.1746 464.33069 20.531153 23.110754 - 1400 16 -2569.1102 -2641.2988 465.97998 21.022351 23.184646 - 1500 17 -2568.6933 -2641.6758 467.72853 21.25356 23.262985 - 1600 17 -2568.3126 -2639.4799 469.33389 20.724972 23.334908 - 1700 18 -2567.8917 -2641.4173 470.85034 21.411743 23.402849 - 1800 19 -2567.416 -2642.3747 472.3574 21.829085 23.470369 - 1900 20 -2567.0152 -2640.9335 473.92673 21.526078 23.540678 - 2000 21 -2566.5969 -2640.5435 475.40816 21.534312 23.607049 - 2100 22 -2566.1052 -2638.4679 476.80477 21.073068 23.66962 - 2200 23 -2565.5495 -2641.5032 478.14213 22.118844 23.729537 + 1100 11 -2570.5809 -2641.69 460.75038 20.708018 22.950348 + 1200 12 -2570.1887 -2641.7751 462.58586 20.847009 23.032581 + 1300 13 -2569.6728 -2640.1746 464.33069 20.531153 23.110754 + 1400 14 -2569.1102 -2641.2988 465.97998 21.022351 23.184646 + 1500 15 -2568.6933 -2641.6758 467.72853 21.25356 23.262985 + 1600 16 -2568.3126 -2639.4799 469.33389 20.724972 23.334908 + 1700 17 -2567.8917 -2641.4173 470.85034 21.411743 23.402849 + 1800 18 -2567.416 -2642.3747 472.3574 21.829085 23.470369 + 1900 18 -2567.0152 -2640.9335 473.92673 21.526078 23.540678 + 2000 19 -2566.5969 -2640.5435 475.40816 21.534312 23.607049 + 2100 20 -2566.1052 -2638.4679 476.80477 21.073068 23.66962 + 2200 21 -2565.5495 -2641.5032 478.14213 22.118844 23.729537 2300 23 -2565.1398 -2639.5956 479.53019 21.682594 23.791726 2400 24 -2564.732 -2637.9249 480.87877 21.314827 23.852145 2500 25 -2564.3944 -2638.6441 482.2304 21.622593 23.912701 @@ -116,47 +116,47 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] 3000 30 -2561.8757 -2635.0869 488.43148 21.320176 24.190523 3100 31 -2561.4471 -2635.1227 489.60154 21.455403 24.242945 3200 32 -2561.0263 -2636.215 490.82935 21.896066 24.297953 - 3300 33 -2560.5777 -2639.0266 491.97068 22.845446 24.349088 - 3400 35 -2560.0712 -2638.4176 493.06997 22.815602 24.398338 - 3500 35 -2559.6348 -2634.4135 494.16582 21.776629 24.447435 - 3600 36 -2559.1842 -2635.4811 495.30605 22.218778 24.49852 - 3700 37 -2558.7086 -2636.2754 496.34541 22.588602 24.545086 - 3800 38 -2558.2562 -2636.6903 497.40496 22.841163 24.592556 - 3900 39 -2557.9356 -2635.0878 498.49911 22.467843 24.641576 - 4000 40 -2557.6063 -2635.2544 499.51434 22.612267 24.687061 - 4100 41 -2557.2943 -2635.0249 500.49246 22.636293 24.730882 - 4200 42 -2556.9353 -2635.4961 501.50868 22.878043 24.776412 - 4300 43 -2556.6277 -2635.8313 502.53051 23.065232 24.822192 + 3300 32 -2560.5777 -2639.0266 491.97068 22.845446 24.349088 + 3400 33 -2560.0712 -2638.4176 493.06997 22.815602 24.398338 + 3500 34 -2559.6348 -2634.4135 494.16582 21.776629 24.447435 + 3600 35 -2559.1842 -2635.4811 495.30605 22.218778 24.49852 + 3700 36 -2558.7086 -2636.2754 496.34541 22.588602 24.545086 + 3800 37 -2558.2562 -2636.6903 497.40496 22.841163 24.592556 + 3900 38 -2557.9356 -2635.0878 498.49911 22.467843 24.641576 + 4000 39 -2557.6063 -2635.2544 499.51434 22.612267 24.687061 + 4100 40 -2557.2943 -2635.0249 500.49246 22.636293 24.730882 + 4200 40 -2556.9353 -2635.4961 501.50868 22.878043 24.776412 + 4300 42 -2556.6277 -2635.8313 502.53051 23.065232 24.822192 4400 44 -2556.3739 -2632.5904 503.57744 22.195375 24.869096 - 4500 45 -2556.0212 -2633.6191 504.49147 22.59766 24.910047 - 4600 46 -2555.6736 -2637.0356 505.44829 23.693808 24.952915 - 4700 46 -2555.3469 -2635.8282 506.40204 23.437311 24.995645 - 4800 47 -2555.0683 -2637.0806 507.39281 23.883194 25.040034 - 4900 48 -2554.6933 -2634.0013 508.23979 23.095678 25.07798 - 5000 49 -2554.4138 -2634.5914 509.20047 23.34888 25.121021 + 4500 46 -2556.0212 -2633.6191 504.49147 22.59766 24.910047 + 4600 47 -2555.6736 -2637.0356 505.44829 23.693808 24.952915 + 4700 47 -2555.3469 -2635.8282 506.40204 23.437311 24.995645 + 4800 48 -2555.0683 -2637.0806 507.39281 23.883194 25.040034 + 4900 49 -2554.6933 -2634.0013 508.23979 23.095678 25.07798 + 5000 50 -2554.4138 -2634.5914 509.20047 23.34888 25.121021 5100 51 -2554.0316 -2631.8029 510.10292 22.648143 25.161453 5200 52 -2553.7548 -2635.4247 511.03731 23.783481 25.203316 - 5300 54 -2553.3812 -2634.282 511.87478 23.559504 25.240836 + 5300 53 -2553.3812 -2634.282 511.87478 23.559504 25.240836 5400 54 -2553.0678 -2632.9241 512.77374 23.255322 25.281111 5500 55 -2552.7082 -2634.3549 513.6816 23.776717 25.321786 - 5600 56 -2552.3171 -2634.1375 514.44071 23.827315 25.355796 - 5700 57 -2551.9607 -2631.5049 515.35773 23.164428 25.39688 - 5800 58 -2551.496 -2633.1155 516.19921 23.768789 25.43458 - 5900 59 -2551.2035 -2632.1116 517.07471 23.561628 25.473805 - 6000 60 -2550.7722 -2637.2148 517.87274 25.173338 25.509558 + 5600 55 -2552.3171 -2634.1375 514.44071 23.827315 25.355796 + 5700 56 -2551.9607 -2631.5049 515.35773 23.164428 25.39688 + 5800 57 -2551.496 -2633.1155 516.19921 23.768789 25.43458 + 5900 58 -2551.2035 -2632.1116 517.07471 23.561628 25.473805 + 6000 59 -2550.7722 -2637.2148 517.87274 25.173338 25.509558 6100 60 -2550.3729 -2635.223 518.677 24.709601 25.545591 6200 61 -2550.0239 -2633.7077 519.50465 24.369948 25.582672 - 6300 62 -2549.7022 -2634.9153 520.32051 24.815296 25.619224 - 6400 63 -2549.2302 -2630.2767 521.18099 23.601923 25.657775 - 6500 64 -2548.7701 -2632.1853 521.991 24.291732 25.694065 - 6600 65 -2548.3382 -2629.8213 522.69988 23.729068 25.725825 - 6700 66 -2547.9544 -2634.3457 523.47285 25.158407 25.760456 - 6800 66 -2547.6099 -2632.3242 524.24129 24.670057 25.794884 - 6900 67 -2547.3857 -2630.1042 524.9806 24.088828 25.828006 - 7000 68 -2547.1211 -2631.9693 525.7776 24.70903 25.863714 - 7100 70 -2546.7539 -2631.6181 526.45984 24.713697 25.89428 - 7200 71 -2546.4777 -2629.7492 527.21059 24.249884 25.927915 - 7300 72 -2546.2406 -2629.7818 528.01912 24.32843 25.964139 + 6300 63 -2549.7022 -2634.9153 520.32051 24.815296 25.619224 + 6400 64 -2549.2302 -2630.2767 521.18099 23.601923 25.657775 + 6500 66 -2548.7701 -2632.1853 521.991 24.291732 25.694065 + 6600 66 -2548.3382 -2629.8213 522.69988 23.729068 25.725825 + 6700 67 -2547.9544 -2634.3457 523.47285 25.158407 25.760456 + 6800 68 -2547.6099 -2632.3242 524.24129 24.670057 25.794884 + 6900 69 -2547.3857 -2630.1042 524.9806 24.088828 25.828006 + 7000 70 -2547.1211 -2631.9693 525.7776 24.70903 25.863714 + 7100 71 -2546.7539 -2631.6181 526.45984 24.713697 25.89428 + 7200 72 -2546.4777 -2629.7492 527.21059 24.249884 25.927915 + 7300 73 -2546.2406 -2629.7818 528.01912 24.32843 25.964139 7400 73 -2545.9694 -2632.4927 528.64586 25.196846 25.992218 7500 74 -2545.8619 -2630.0613 529.38653 24.520088 26.025402 7600 75 -2545.7138 -2632.8388 530.16874 25.372085 26.060447 @@ -166,31 +166,31 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2] 8000 79 -2544.4118 -2628.3746 532.9236 24.451192 26.183871 8100 80 -2544.1166 -2629.2914 533.60356 24.804137 26.214334 8200 81 -2543.7942 -2627.1091 534.28788 24.262513 26.244994 - 8300 82 -2543.4804 -2630.0029 534.94382 25.196642 26.274381 - 8400 83 -2543.104 -2632.0263 535.55146 25.895456 26.301605 - 8500 84 -2542.7117 -2627.3589 536.21003 24.650511 26.33111 + 8300 81 -2543.4804 -2630.0029 534.94382 25.196642 26.274381 + 8400 82 -2543.104 -2632.0263 535.55146 25.895456 26.301605 + 8500 83 -2542.7117 -2627.3589 536.21003 24.650511 26.33111 8600 84 -2542.3628 -2627.7464 536.92095 24.86496 26.362961 8700 85 -2542.0845 -2628.3592 537.58922 25.124445 26.392901 8800 86 -2541.7327 -2628.2907 538.11331 25.206956 26.416381 - 8900 87 -2541.5205 -2628.8127 538.78583 25.420763 26.446512 - 9000 88 -2541.4308 -2628.532 539.48656 25.36513 26.477906 - 9100 91 -2541.3427 -2624.8856 540.08761 24.328917 26.504834 + 8900 88 -2541.5205 -2628.8127 538.78583 25.420763 26.446512 + 9000 89 -2541.4308 -2628.532 539.48656 25.36513 26.477906 + 9100 90 -2541.3427 -2624.8856 540.08761 24.328917 26.504834 9200 91 -2541.2405 -2626.8739 540.65481 24.937701 26.530246 - 9300 93 -2541.1638 -2628.2134 541.35281 25.350118 26.561518 - 9400 94 -2541.0394 -2629.2501 541.97029 25.688239 26.589183 - 9500 95 -2540.8064 -2629.0064 542.46763 25.685128 26.611465 - 9600 96 -2540.6384 -2628.7742 543.13578 25.666436 26.641399 - 9700 97 -2540.3957 -2628.1981 543.7668 25.56933 26.669671 - 9800 98 -2540.1324 -2627.8582 544.32985 25.547048 26.694896 - 9900 99 -2539.8497 -2629.5669 544.90695 26.12696 26.720752 - 10000 1e+02 -2539.5955 -2628.0303 545.50615 25.753491 26.747597 -Loop time of 99.7899 on 4 procs for 10000 steps with 1440 atoms + 9300 92 -2541.1638 -2628.2134 541.35281 25.350118 26.561518 + 9400 93 -2541.0394 -2629.2501 541.97029 25.688239 26.589183 + 9500 94 -2540.8064 -2629.0064 542.46763 25.685128 26.611465 + 9600 95 -2540.6384 -2628.7742 543.13578 25.666436 26.641399 + 9700 96 -2540.3957 -2628.1981 543.7668 25.56933 26.669671 + 9800 97 -2540.1324 -2627.8582 544.32985 25.547048 26.694896 + 9900 98 -2539.8497 -2629.5669 544.90695 26.12696 26.720752 + 10000 99 -2539.5955 -2628.0303 545.50615 25.753491 26.747597 +Loop time of 98.5978 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 36.3001 (36.3765) -Neigh time (%) = 15.2101 (15.2421) -Comm time (%) = 11.1181 (11.1415) -Outpt time (%) = 0.0967416 (0.0969452) -Other time (%) = 37.065 (37.143) +Pair time (%) = 36.4141 (36.932) +Neigh time (%) = 15.174 (15.3898) +Comm time (%) = 10.2671 (10.4131) +Outpt time (%) = 0.124319 (0.126087) +Other time (%) = 36.6182 (37.139) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/bar1d_lumped.screen b/examples/USER/atc/thermal/bar1d_lumped.screen index 6da22f3047..8b07b4bfae 100644 --- a/examples/USER/atc/thermal/bar1d_lumped.screen +++ b/examples/USER/atc/thermal/bar1d_lumped.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic # create domain @@ -73,17 +73,17 @@ Setting up run ... Memory usage per processor = 50.9732 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.6428 -2710.8793 412.06718 39.965279 20 - 100 1.1 -2537.6764 -2606.3542 412.06718 20 20 - 200 2.2 -2584.8754 -2653.5532 412.06718 20 20 - 300 3.3 -2575.3126 -2643.9904 412.06718 20 20 - 400 4.4 -2573.4199 -2642.0977 412.06718 20 20 -Loop time of 4.42477 on 4 procs for 400 steps with 1440 atoms + 100 1.4 -2537.6764 -2606.3542 412.06718 20 20 + 200 3.3 -2584.8754 -2653.5532 412.06718 20 20 + 300 4.2 -2575.3126 -2643.9904 412.06718 20 20 + 400 5.2 -2573.4199 -2642.0977 412.06718 20 20 +Loop time of 5.16536 on 4 procs for 400 steps with 1440 atoms -Pair time (%) = 1.57401 (35.5726) -Neigh time (%) = 0.638451 (14.429) -Comm time (%) = 1.11034 (25.0937) -Outpt time (%) = 0.00155038 (0.0350386) -Other time (%) = 1.10043 (24.8697) +Pair time (%) = 1.599 (30.9563) +Neigh time (%) = 0.681369 (13.1911) +Comm time (%) = 1.55327 (30.0709) +Outpt time (%) = 0.00163716 (0.031695) +Other time (%) = 1.33008 (25.75) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -124,23 +124,23 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 400 0 -2573.4199 -2642.0977 412.06718 20 20 - 410 0.17 -2573.3989 -2643.8455 517.30661 20.515089 29.330348 - 420 0.35 -2573.4223 -2646.1083 519.64166 21.16724 29.434964 - 430 0.47 -2573.4498 -2647.2051 521.96898 21.478626 29.539233 - 440 0.57 -2573.4569 -2646.2686 524.27182 21.203839 29.642406 - 450 0.7 -2573.4737 -2644.3159 526.53414 20.63027 29.743762 - 460 0.86 -2573.4879 -2643.0036 528.75499 20.243982 29.843261 - 470 1 -2573.4922 -2642.6172 530.94429 20.130226 29.941347 - 480 1.1 -2573.5022 -2642.5663 533.10876 20.112489 30.03832 - 490 1.2 -2573.5141 -2642.9253 535.25201 20.213567 30.134343 - 500 1.3 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 -Loop time of 1.34447 on 4 procs for 100 steps with 1440 atoms + 410 0.14 -2573.3989 -2643.8455 517.30661 20.515089 29.330348 + 420 0.31 -2573.4223 -2646.1083 519.64166 21.16724 29.434964 + 430 0.41 -2573.4498 -2647.2051 521.96898 21.478626 29.539233 + 440 0.49 -2573.4569 -2646.2686 524.27182 21.203839 29.642406 + 450 0.65 -2573.4737 -2644.3159 526.53414 20.63027 29.743762 + 460 0.74 -2573.4879 -2643.0036 528.75499 20.243982 29.843261 + 470 0.83 -2573.4922 -2642.6172 530.94429 20.130226 29.941347 + 480 0.99 -2573.5022 -2642.5663 533.10876 20.112489 30.03832 + 490 1.1 -2573.5141 -2642.9253 535.25201 20.213567 30.134343 + 500 1.2 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 +Loop time of 1.19128 on 4 procs for 100 steps with 1440 atoms -Pair time (%) = 0.405952 (30.1943) -Neigh time (%) = 0.177829 (13.2268) -Comm time (%) = 0.353514 (26.294) -Outpt time (%) = 0.00393492 (0.292676) -Other time (%) = 0.403235 (29.9922) +Pair time (%) = 0.385577 (32.3665) +Neigh time (%) = 0.165467 (13.8898) +Comm time (%) = 0.244073 (20.4883) +Outpt time (%) = 0.0140993 (1.18354) +Other time (%) = 0.382065 (32.0718) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -172,113 +172,113 @@ Setting up run ... Memory usage per processor = 55.72 Mbytes Step CPU TotEng PotEng AtC[1] Temp AtC[2] 0 0 -2573.5321 -2643.6709 537.37935 20.425453 30.229652 - 100 1.2 -2573.4714 -2644.6628 537.59712 20.731964 29.437439 - 200 2 -2573.5166 -2641.7664 537.63735 19.875333 28.850231 - 300 2.8 -2573.3454 -2646.2939 537.8469 21.243688 28.422511 - 400 3.5 -2573.0942 -2641.1809 537.90867 19.827861 28.095231 - 500 4.3 -2572.3083 -2643.707 538.005 20.792348 27.845793 - 600 5.1 -2571.6518 -2640.8182 538.12895 20.142273 27.652618 - 700 5.9 -2570.5731 -2641.7027 538.24696 20.713971 27.499382 - 800 6.6 -2569.3231 -2640.7761 538.33555 20.808172 27.374616 - 900 7.4 -2568.1073 -2641.2144 538.42259 21.289869 27.27217 - 1000 8.2 -2566.8774 -2641.7627 538.50252 21.807716 27.186491 - 1100 10 -2565.6817 -2639.3847 538.60769 21.463413 27.11518 - 1200 11 -2564.5291 -2639.0021 538.6921 21.687625 27.053351 - 1300 12 -2563.046 -2636.8175 538.75291 21.483334 26.998775 - 1400 13 -2561.7374 -2637.9846 538.75622 22.204304 26.948354 + 100 0.83 -2573.4714 -2644.6628 537.59712 20.731964 29.437439 + 200 1.6 -2573.5166 -2641.7664 537.63735 19.875333 28.850231 + 300 2.4 -2573.3454 -2646.2939 537.8469 21.243688 28.422511 + 400 3.2 -2573.0942 -2641.1809 537.90867 19.827861 28.095231 + 500 4 -2572.3083 -2643.707 538.005 20.792348 27.845793 + 600 4.8 -2571.6518 -2640.8182 538.12895 20.142273 27.652618 + 700 5.5 -2570.5731 -2641.7027 538.24696 20.713971 27.499382 + 800 6.3 -2569.3231 -2640.7761 538.33555 20.808172 27.374616 + 900 7.1 -2568.1073 -2641.2144 538.42259 21.289869 27.27217 + 1000 7.9 -2566.8774 -2641.7627 538.50252 21.807716 27.186491 + 1100 8.9 -2565.6817 -2639.3847 538.60769 21.463413 27.11518 + 1200 9.9 -2564.5291 -2639.0021 538.6921 21.687625 27.053351 + 1300 11 -2563.046 -2636.8175 538.75291 21.483334 26.998775 + 1400 12 -2561.7374 -2637.9846 538.75622 22.204304 26.948354 1500 14 -2560.5922 -2638.0152 538.92825 22.546707 26.911016 1600 15 -2559.5712 -2634.9079 538.98874 21.939138 26.873272 1700 15 -2558.4498 -2637.4043 539.01552 22.992706 26.83788 - 1800 16 -2557.3572 -2637.6783 539.06504 23.390689 26.806789 - 1900 17 -2556.3318 -2635.4587 539.21528 23.042919 26.783029 + 1800 17 -2557.3572 -2637.6783 539.06504 23.390689 26.806789 + 1900 18 -2556.3318 -2635.4587 539.21528 23.042919 26.783029 2000 18 -2555.2491 -2634.8649 539.3077 23.185278 26.759119 - 2100 18 -2554.0813 -2632.5651 539.34324 22.855611 26.734792 - 2200 19 -2552.9667 -2635.7107 539.36679 24.096274 26.711802 - 2300 20 -2552.2327 -2633.1401 539.45717 23.561421 26.693468 + 2100 19 -2554.0813 -2632.5651 539.34324 22.855611 26.734792 + 2200 20 -2552.9667 -2635.7107 539.36679 24.096274 26.711802 + 2300 21 -2552.2327 -2633.1401 539.45717 23.561421 26.693468 2400 21 -2551.6044 -2632.5536 539.53752 23.573606 26.676165 2500 22 -2551.1734 -2631.6954 539.62757 23.449169 26.660623 - 2600 22 -2550.381 -2634.669 539.66971 24.545902 26.644129 + 2600 23 -2550.381 -2634.669 539.66971 24.545902 26.644129 2700 24 -2549.624 -2633.4682 539.75068 24.41666 26.630457 2800 25 -2548.8206 -2630.6519 539.80156 23.830481 26.616417 - 2900 26 -2547.8861 -2632.5638 539.88361 24.659393 26.604667 - 3000 27 -2547.084 -2627.427 539.9225 23.397054 26.5918 - 3100 28 -2546.394 -2629.4378 539.94648 24.183576 26.579016 - 3200 30 -2545.7683 -2629.3918 540.06149 24.352372 26.571 - 3300 32 -2545.2615 -2631.3813 540.12465 25.079335 26.5613 - 3400 33 -2544.6024 -2630.0895 540.12814 24.895105 26.549518 - 3500 33 -2543.9337 -2628.4156 540.13502 24.602369 26.53844 - 3600 34 -2543.3099 -2628.0721 540.25751 24.684014 26.533053 - 3700 35 -2542.6958 -2628.8619 540.25488 25.092829 26.522541 - 3800 36 -2542.218 -2630.3008 540.2971 25.651004 26.514488 - 3900 37 -2542.2329 -2626.6554 540.40242 24.585058 26.509685 - 4000 37 -2542.345 -2628.0992 540.4246 24.972878 26.501556 - 4100 38 -2542.444 -2628.9863 540.4438 25.202383 26.493668 - 4200 39 -2542.4625 -2630.9619 540.43077 25.772324 26.484689 - 4300 40 -2542.4932 -2628.6896 540.46659 25.101648 26.47823 - 4400 41 -2542.4649 -2626.3615 540.52486 24.431935 26.473089 - 4500 41 -2542.3848 -2629.9464 540.56942 25.49921 26.467627 - 4600 42 -2542.2156 -2630.1917 540.57345 25.619915 26.460625 - 4700 43 -2542.0968 -2628.4423 540.65789 25.145095 26.457485 - 4800 44 -2541.8766 -2630.6991 540.69403 25.866389 26.452428 - 4900 44 -2541.7652 -2628.337 540.65021 25.210979 26.444021 - 5000 45 -2541.667 -2627.5891 540.75066 25.021773 26.442299 - 5100 46 -2541.4455 -2626.9354 540.74526 24.895894 26.436045 - 5200 47 -2541.3524 -2626.9293 540.80011 24.92126 26.432691 - 5300 48 -2541.4921 -2627.9353 540.85481 25.173531 26.429523 - 5400 48 -2541.4091 -2627.4363 540.77756 25.052378 26.420627 - 5500 50 -2541.2364 -2627.0322 540.8409 24.985021 26.418205 - 5600 51 -2541.0146 -2626.1809 540.84749 24.801661 26.41341 - 5700 52 -2540.7658 -2626.3892 540.83392 24.934789 26.407875 - 5800 53 -2540.5557 -2625.5238 540.86784 24.74395 26.404623 - 5900 54 -2540.2613 -2628.8094 540.88157 25.7865 26.400618 - 6000 54 -2540.023 -2628.3564 540.89421 25.723987 26.39671 - 6100 55 -2539.7369 -2626.2678 540.8886 25.199056 26.392126 - 6200 56 -2539.4247 -2626.9787 540.88107 25.496996 26.387593 - 6300 57 -2539.2795 -2628.1038 540.94239 25.866954 26.386278 - 6400 58 -2539.2702 -2625.3721 540.99133 25.07412 26.384539 + 2900 25 -2547.8861 -2632.5638 539.88361 24.659393 26.604667 + 3000 26 -2547.084 -2627.427 539.9225 23.397054 26.5918 + 3100 27 -2546.394 -2629.4378 539.94648 24.183576 26.579016 + 3200 28 -2545.7683 -2629.3918 540.06149 24.352372 26.571 + 3300 29 -2545.2615 -2631.3813 540.12465 25.079335 26.5613 + 3400 30 -2544.6024 -2630.0895 540.12814 24.895105 26.549518 + 3500 30 -2543.9337 -2628.4156 540.13502 24.602369 26.53844 + 3600 31 -2543.3099 -2628.0721 540.25751 24.684014 26.533053 + 3700 33 -2542.6958 -2628.8619 540.25488 25.092829 26.522541 + 3800 34 -2542.218 -2630.3008 540.2971 25.651004 26.514488 + 3900 35 -2542.2329 -2626.6554 540.40242 24.585058 26.509685 + 4000 36 -2542.345 -2628.0992 540.4246 24.972878 26.501556 + 4100 37 -2542.444 -2628.9863 540.4438 25.202383 26.493668 + 4200 37 -2542.4625 -2630.9619 540.43077 25.772324 26.484689 + 4300 38 -2542.4932 -2628.6896 540.46659 25.101648 26.47823 + 4400 39 -2542.4649 -2626.3615 540.52486 24.431935 26.473089 + 4500 40 -2542.3848 -2629.9464 540.56942 25.49921 26.467627 + 4600 41 -2542.2156 -2630.1917 540.57345 25.619915 26.460625 + 4700 41 -2542.0968 -2628.4423 540.65789 25.145095 26.457485 + 4800 42 -2541.8766 -2630.6991 540.69403 25.866389 26.452428 + 4900 43 -2541.7652 -2628.337 540.65021 25.210979 26.444021 + 5000 44 -2541.667 -2627.5891 540.75066 25.021773 26.442299 + 5100 45 -2541.4455 -2626.9354 540.74526 24.895894 26.436045 + 5200 45 -2541.3524 -2626.9293 540.80011 24.92126 26.432691 + 5300 46 -2541.4921 -2627.9353 540.85481 25.173531 26.429523 + 5400 47 -2541.4091 -2627.4363 540.77756 25.052378 26.420627 + 5500 48 -2541.2364 -2627.0322 540.8409 24.985021 26.418205 + 5600 49 -2541.0146 -2626.1809 540.84749 24.801661 26.41341 + 5700 49 -2540.7658 -2626.3892 540.83392 24.934789 26.407875 + 5800 50 -2540.5557 -2625.5238 540.86784 24.74395 26.404623 + 5900 51 -2540.2613 -2628.8094 540.88157 25.7865 26.400618 + 6000 53 -2540.023 -2628.3564 540.89421 25.723987 26.39671 + 6100 54 -2539.7369 -2626.2678 540.8886 25.199056 26.392126 + 6200 55 -2539.4247 -2626.9787 540.88107 25.496996 26.387593 + 6300 56 -2539.2795 -2628.1038 540.94239 25.866954 26.386278 + 6400 57 -2539.2702 -2625.3721 540.99133 25.07412 26.384539 6500 58 -2539.0339 -2627.6649 541.01851 25.810661 26.381951 - 6600 59 -2538.7604 -2630.2595 540.93819 26.645879 26.37467 - 6700 60 -2538.5609 -2627.2764 541.00702 25.835243 26.374189 - 6800 61 -2538.4781 -2628.4908 541.04647 26.213023 26.372508 - 6900 62 -2538.3363 -2626.3948 541.0421 25.643922 26.368975 - 7000 63 -2538.1096 -2624.3062 541.07424 25.101732 26.367185 - 7100 63 -2538.1297 -2625.2825 541.13737 25.380157 26.366889 - 7200 64 -2537.9558 -2625.6952 541.11622 25.550998 26.362917 - 7300 65 -2537.7777 -2623.8467 541.12479 25.064554 26.360375 - 7400 66 -2537.691 -2626.362 541.12857 25.822305 26.357713 - 7500 67 -2537.6017 -2627.6258 541.11665 26.216328 26.354439 - 7600 67 -2537.5881 -2626.5336 541.09525 25.902252 26.350828 - 7700 68 -2537.4503 -2626.5011 541.10444 25.932897 26.348674 - 7800 70 -2537.4247 -2625.6606 541.16841 25.695575 26.349056 - 7900 71 -2537.221 -2626.6494 541.16553 26.042851 26.346524 - 8000 71 -2536.9786 -2624.3886 541.16948 25.455068 26.344375 - 8100 73 -2537.0091 -2626.1267 541.19675 25.952348 26.343346 - 8200 74 -2536.8966 -2626.9415 541.24047 26.222385 26.343126 - 8300 74 -2536.7301 -2627.422 541.17563 26.4108 26.338112 - 8400 75 -2536.5639 -2626.9772 541.22236 26.329686 26.338165 - 8500 76 -2536.2761 -2623.6142 541.20754 25.434125 26.335526 - 8600 77 -2536.1413 -2624.8573 541.2923 25.835401 26.337411 - 8700 78 -2535.8015 -2627.0616 541.217 26.576282 26.332188 - 8800 79 -2535.645 -2625.4677 541.22666 26.157671 26.33083 - 8900 80 -2535.5467 -2622.6362 541.21146 25.361737 26.328417 - 9000 80 -2535.5706 -2622.2805 541.23307 25.251184 26.32771 - 9100 81 -2535.6698 -2627.18 541.28442 26.649119 26.328389 - 9200 82 -2535.6724 -2623.9823 541.29366 25.717136 26.327233 - 9300 83 -2535.4543 -2624.9706 541.21196 26.06848 26.322051 - 9400 84 -2535.4415 -2625.439 541.31268 26.20861 26.325088 - 9500 84 -2535.4949 -2622.6035 541.29414 25.367306 26.322824 - 9600 85 -2535.6083 -2623.7154 541.32785 25.658066 26.322941 - 9700 86 -2535.569 -2624.6231 541.28832 25.933859 26.319815 - 9800 87 -2535.4348 -2624.787 541.27797 26.020648 26.318031 - 9900 88 -2535.3781 -2626.4373 541.30541 26.517775 26.317973 + 6600 58 -2538.7604 -2630.2595 540.93819 26.645879 26.37467 + 6700 59 -2538.5609 -2627.2764 541.00702 25.835243 26.374189 + 6800 60 -2538.4781 -2628.4908 541.04647 26.213023 26.372508 + 6900 61 -2538.3363 -2626.3948 541.0421 25.643922 26.368975 + 7000 62 -2538.1096 -2624.3062 541.07424 25.101732 26.367185 + 7100 62 -2538.1297 -2625.2825 541.13737 25.380157 26.366889 + 7200 63 -2537.9558 -2625.6952 541.11622 25.550998 26.362917 + 7300 64 -2537.7777 -2623.8467 541.12479 25.064554 26.360375 + 7400 65 -2537.691 -2626.362 541.12857 25.822305 26.357713 + 7500 66 -2537.6017 -2627.6258 541.11665 26.216328 26.354439 + 7600 66 -2537.5881 -2626.5336 541.09525 25.902252 26.350828 + 7700 67 -2537.4503 -2626.5011 541.10444 25.932897 26.348674 + 7800 68 -2537.4247 -2625.6606 541.16841 25.695575 26.349056 + 7900 69 -2537.221 -2626.6494 541.16553 26.042851 26.346524 + 8000 69 -2536.9786 -2624.3886 541.16948 25.455068 26.344375 + 8100 70 -2537.0091 -2626.1267 541.19675 25.952348 26.343346 + 8200 71 -2536.8966 -2626.9415 541.24047 26.222385 26.343126 + 8300 73 -2536.7301 -2627.422 541.17563 26.4108 26.338112 + 8400 74 -2536.5639 -2626.9772 541.22236 26.329686 26.338165 + 8500 75 -2536.2761 -2623.6142 541.20754 25.434125 26.335526 + 8600 76 -2536.1413 -2624.8573 541.2923 25.835401 26.337411 + 8700 77 -2535.8015 -2627.0616 541.217 26.576282 26.332188 + 8800 78 -2535.645 -2625.4677 541.22666 26.157671 26.33083 + 8900 79 -2535.5467 -2622.6362 541.21146 25.361737 26.328417 + 9000 79 -2535.5706 -2622.2805 541.23307 25.251184 26.32771 + 9100 80 -2535.6698 -2627.18 541.28442 26.649119 26.328389 + 9200 81 -2535.6724 -2623.9823 541.29366 25.717136 26.327233 + 9300 82 -2535.4543 -2624.9706 541.21196 26.06848 26.322051 + 9400 83 -2535.4415 -2625.439 541.31268 26.20861 26.325088 + 9500 83 -2535.4949 -2622.6035 541.29414 25.367306 26.322824 + 9600 84 -2535.6083 -2623.7154 541.32785 25.658066 26.322941 + 9700 85 -2535.569 -2624.6231 541.28832 25.933859 26.319815 + 9800 86 -2535.4348 -2624.787 541.27797 26.020648 26.318031 + 9900 87 -2535.3781 -2626.4373 541.30541 26.517775 26.317973 10000 88 -2535.4286 -2624.7326 541.30648 26.006646 26.316764 -Loop time of 88.3338 on 4 procs for 10000 steps with 1440 atoms +Loop time of 87.9717 on 4 procs for 10000 steps with 1440 atoms -Pair time (%) = 35.9986 (40.753) -Neigh time (%) = 14.9661 (16.9427) -Comm time (%) = 9.26501 (10.4886) -Outpt time (%) = 0.0793158 (0.089791) -Other time (%) = 28.0247 (31.7259) +Pair time (%) = 35.7485 (40.6363) +Neigh time (%) = 15.0333 (17.0888) +Comm time (%) = 10.0831 (11.4617) +Outpt time (%) = 0.0816592 (0.0928244) +Other time (%) = 27.0251 (30.7203) Nlocal: 360 ave 360 max 360 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/thermal/in.bar1d_frac_step b/examples/USER/atc/thermal/in.bar1d_frac_step index 1e5a23a5d6..ca722e79aa 100644 --- a/examples/USER/atc/thermal/in.bar1d_frac_step +++ b/examples/USER/atc/thermal/in.bar1d_frac_step @@ -36,6 +36,8 @@ fix AtC internal atc thermal Ar_thermal.mat # ID part keywords nx ny nz region fix_modify AtC mesh create 4 1 1 mdInternal f p p fix_modify AtC time_integration fractional_step +fix_modify AtC internal_atom_integrate off +fix iNVE internal nve fix_modify AtC internal_quadrature off # fix a temperature fix_modify AtC fix temperature all 20. diff --git a/examples/USER/atc/thermal/no_atoms.screen b/examples/USER/atc/thermal/no_atoms.screen index 16ee4209f0..82d8e49e80 100644 --- a/examples/USER/atc/thermal/no_atoms.screen +++ b/examples/USER/atc/thermal/no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -54,113 +54,113 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] 0 0 38.154369 20 - 100 0.10988402 38.998362 20.402191 - 200 0.18002009 39.827109 20.797116 - 300 0.25019503 40.638112 21.183586 - 400 0.3500421 41.432837 21.562299 - 500 0.42959404 42.212497 21.933833 - 600 0.5197742 42.978107 22.298671 - 700 0.62998319 43.730523 22.657222 - 800 0.71018314 44.470481 23.009836 - 900 0.77984905 45.198615 23.356816 - 1000 0.88991404 45.915477 23.698425 - 1100 1.0097251 46.621553 24.034893 - 1200 1.10958 47.317274 24.366427 - 1300 1.1903272 48.003024 24.69321 - 1400 1.280524 48.679146 25.015404 - 1500 1.3504851 49.345952 25.333159 - 1600 1.450227 50.003724 25.64661 - 1700 1.539855 50.652719 25.955877 - 1800 1.629755 51.293174 26.261075 - 1900 1.7001801 51.925305 26.562306 - 2000 1.7714632 52.549313 26.859667 - 2100 1.8522642 53.165384 27.153245 - 2200 1.9229672 53.773691 27.443124 - 2300 1.9931431 54.374397 27.72938 - 2400 2.0731761 54.967653 28.012086 - 2500 2.1432302 55.553601 28.29131 - 2600 2.213938 56.132378 28.567116 - 2700 2.2939332 56.70411 28.839565 - 2800 2.3632891 57.268918 29.108715 - 2900 2.4337151 57.826919 29.37462 - 3000 2.5050411 58.37822 29.637334 - 3100 2.6255682 58.922929 29.896906 - 3200 2.7059062 59.461146 30.153384 - 3300 2.785763 59.992968 30.406815 - 3400 2.9055982 60.518488 30.657243 - 3500 2.9757631 61.037798 30.90471 - 3600 3.0700681 61.550983 31.14926 - 3700 3.1796701 62.058128 31.390932 - 3800 3.2491601 62.559317 31.629765 - 3900 3.3289711 63.054627 31.865797 - 4000 3.439501 63.544138 32.099064 - 4100 3.5092051 64.027924 32.329605 - 4200 3.5788491 64.50606 32.557452 - 4300 3.6480992 64.978617 32.782641 - 4400 3.7176712 65.445666 33.005206 - 4500 3.7871931 65.907277 33.225178 - 4600 3.8568082 66.363516 33.442591 - 4700 3.9262221 66.814451 33.657477 - 4800 3.9956892 67.260145 33.869865 - 4900 4.065439 67.700665 34.079787 - 5000 4.135859 68.136071 34.287272 - 5100 4.2069311 68.566425 34.492351 - 5200 4.2772791 68.99179 34.695051 - 5300 4.347291 69.412224 34.895401 - 5400 4.4871161 69.827786 35.09343 - 5500 4.5970271 70.238534 35.289165 - 5600 4.6663022 70.644525 35.482634 - 5700 4.7459741 71.045816 35.673862 - 5800 4.8404741 71.442462 35.862877 - 5900 4.9797471 71.834517 36.049704 - 6000 5.0493982 72.222037 36.23437 - 6100 5.1386342 72.605073 36.4169 - 6200 5.2079122 72.983679 36.597318 - 6300 5.3069861 73.357906 36.77565 - 6400 5.405997 73.727806 36.951919 - 6500 5.5497971 74.093429 37.12615 - 6600 5.6536272 74.454825 37.298367 - 6700 6.3586411 74.812042 37.468594 - 6800 7.0960011 75.165131 37.636852 - 6900 7.1657741 75.514139 37.803166 - 7000 7.2358701 75.859112 37.967557 - 7100 7.333461 76.200099 38.130048 - 7200 7.4133751 76.537145 38.290662 - 7300 7.4831722 76.870297 38.44942 - 7400 7.5530291 77.199598 38.606343 - 7500 7.6233151 77.525095 38.761453 - 7600 7.6935542 77.84683 38.91477 - 7700 7.8038261 78.164848 39.066317 - 7800 7.8839772 78.479192 39.216112 - 7900 7.984436 78.789904 39.364176 - 8000 8.0855181 79.097027 39.51053 - 8100 8.1658111 79.400601 39.655193 - 8200 8.276947 79.700668 39.798185 - 8300 8.3477352 79.997268 39.939525 - 8400 8.450454 80.290442 40.079232 - 8500 8.5504851 80.580229 40.217325 - 8600 8.6404471 80.866668 40.353823 - 8700 8.7112231 81.149798 40.488744 - 8800 8.781656 81.429658 40.622106 - 8900 8.8515871 81.706285 40.753928 - 9000 8.9351232 81.979716 40.884227 - 9100 9.0895321 82.249989 41.013021 - 9200 9.2302101 82.517139 41.140327 - 9300 9.445009 82.781204 41.266162 - 9400 9.558928 83.042218 41.390544 - 9500 9.6279421 83.300217 41.51349 - 9600 9.6972361 83.555236 41.635014 - 9700 9.766896 83.807309 41.755136 - 9800 9.8363552 84.056471 41.873869 - 9900 9.9055252 84.302754 41.991231 - 10000 9.975409 84.546192 42.107238 -Loop time of 9.97576 on 4 procs for 10000 steps with 0 atoms + 100 0.14154911 38.998362 20.402191 + 200 0.28205705 39.827109 20.797116 + 300 0.42198515 40.638112 21.183586 + 400 0.54153299 41.432837 21.562299 + 500 0.61065507 42.212497 21.933833 + 600 0.67986917 42.978107 22.298671 + 700 0.74918318 43.730523 22.657222 + 800 0.8183372 44.470481 23.009836 + 900 0.88777208 45.198615 23.356816 + 1000 0.95809603 45.915477 23.698425 + 1100 1.027348 46.621553 24.034893 + 1200 1.116395 47.317274 24.366427 + 1300 1.1854131 48.003024 24.69321 + 1400 1.2543602 48.679146 25.015404 + 1500 1.3536541 49.345952 25.333159 + 1600 1.4442902 50.003724 25.64661 + 1700 1.5346382 50.652719 25.955877 + 1800 1.6049261 51.293174 26.261075 + 1900 1.704586 51.925305 26.562306 + 2000 1.7747972 52.549313 26.859667 + 2100 1.8651631 53.165384 27.153245 + 2200 1.9347382 53.773691 27.443124 + 2300 2.0574272 54.374397 27.72938 + 2400 2.1361802 54.967653 28.012086 + 2500 2.2255752 55.553601 28.29131 + 2600 2.365865 56.132378 28.567116 + 2700 2.434617 56.70411 28.839565 + 2800 2.5030642 57.268918 29.108715 + 2900 2.5714922 57.826919 29.37462 + 3000 2.6406021 58.37822 29.637334 + 3100 2.7101052 58.922929 29.896906 + 3200 2.779561 59.461146 30.153384 + 3300 2.8489902 59.992968 30.406815 + 3400 2.9182611 60.518488 30.657243 + 3500 2.986927 61.037798 30.90471 + 3600 3.055866 61.550983 31.14926 + 3700 3.1246481 62.058128 31.390932 + 3800 3.193722 62.559317 31.629765 + 3900 3.262475 63.054627 31.865797 + 4000 3.331975 63.544138 32.099064 + 4100 3.4011841 64.027924 32.329605 + 4200 3.470288 64.50606 32.557452 + 4300 3.53934 64.978617 32.782641 + 4400 3.6081722 65.445666 33.005206 + 4500 3.6769991 65.907277 33.225178 + 4600 3.745892 66.363516 33.442591 + 4700 3.814662 66.814451 33.657477 + 4800 3.8864572 67.260145 33.869865 + 4900 3.9554582 67.700665 34.079787 + 5000 4.025383 68.136071 34.287272 + 5100 4.0945871 68.566425 34.492351 + 5200 4.1635952 68.99179 34.695051 + 5300 4.2326722 69.412224 34.895401 + 5400 4.3017762 69.827786 35.09343 + 5500 4.3707922 70.238534 35.289165 + 5600 4.4399331 70.644525 35.482634 + 5700 4.509083 71.045816 35.673862 + 5800 4.5784371 71.442462 35.862877 + 5900 4.647824 71.834517 36.049704 + 6000 4.717927 72.222037 36.23437 + 6100 4.7871802 72.605073 36.4169 + 6200 4.856302 72.983679 36.597318 + 6300 4.9255042 73.357906 36.77565 + 6400 4.9947002 73.727806 36.951919 + 6500 5.063853 74.093429 37.12615 + 6600 5.1330431 74.454825 37.298367 + 6700 5.2019732 74.812042 37.468594 + 6800 5.2709391 75.165131 37.636852 + 6900 5.339911 75.514139 37.803166 + 7000 5.4098482 75.859112 37.967557 + 7100 5.4791181 76.200099 38.130048 + 7200 5.547857 76.537145 38.290662 + 7300 5.616642 76.870297 38.44942 + 7400 5.6855981 77.199598 38.606343 + 7500 5.754709 77.525095 38.761453 + 7600 5.8236861 77.84683 38.91477 + 7700 5.892972 78.164848 39.066317 + 7800 5.962322 78.479192 39.216112 + 7900 6.031702 78.789904 39.364176 + 8000 6.1020832 79.097027 39.51053 + 8100 6.1723032 79.400601 39.655193 + 8200 6.2421112 79.700668 39.798185 + 8300 6.3114471 79.997268 39.939525 + 8400 6.3808992 80.290442 40.079232 + 8500 6.45034 80.580229 40.217325 + 8600 6.5197151 80.866668 40.353823 + 8700 6.5890031 81.149798 40.488744 + 8800 6.6583152 81.429658 40.622106 + 8900 6.727669 81.706285 40.753928 + 9000 6.7978251 81.979716 40.884227 + 9100 6.8672101 82.249989 41.013021 + 9200 6.9362471 82.517139 41.140327 + 9300 7.0056801 82.781204 41.266162 + 9400 7.074548 83.042218 41.390544 + 9500 7.1435091 83.300217 41.51349 + 9600 7.2123561 83.555236 41.635014 + 9700 7.2810152 83.807309 41.755136 + 9800 7.35006 84.056471 41.873869 + 9900 7.4190381 84.302754 41.991231 + 10000 7.4887731 84.546192 42.107238 +Loop time of 7.48914 on 4 procs for 10000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.0113209 (0.113485) -Outpt time (%) = 0.0676659 (0.678303) -Other time (%) = 9.89678 (99.2082) +Comm time (%) = 0.00670409 (0.0895175) +Outpt time (%) = 0.0392813 (0.52451) +Other time (%) = 7.44315 (99.386) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -187,14 +187,14 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] 10000 0 84.546192 42.107238 - 10001 0.00073695183 38.154369 20 + 10001 0.00078296661 38.154369 20 Loop time of 0.00111771 on 4 procs for 1 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 5.36442e-07 (0.0479949) -Outpt time (%) = 0.000380337 (34.0284) -Other time (%) = 0.000736833 (65.9236) +Comm time (%) = 2.38419e-07 (0.0213311) +Outpt time (%) = 0.000334561 (29.9328) +Other time (%) = 0.000782907 (70.0459) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -229,113 +229,113 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] 0 0 38.154369 20 - 100 0.075403929 38.293317 20.125706 - 200 0.15124011 38.432963 20.241114 - 300 0.22688198 38.57261 20.348568 - 400 0.30210996 38.712256 20.45016 - 500 0.377527 38.851902 20.547358 - 600 0.4529829 38.991549 20.641205 - 700 0.5284071 39.131195 20.732446 - 800 0.60397506 39.270841 20.821625 - 900 0.6793499 39.410488 20.90914 - 1000 0.75587296 39.550134 20.99529 - 1100 0.83239913 39.68978 21.080301 - 1200 0.90796304 39.829426 21.164346 - 1300 0.98343205 39.969071 21.247561 - 1400 1.058938 40.108714 21.330051 - 1500 1.134753 40.248357 21.411904 - 1600 1.2107069 40.387997 21.493188 - 1700 1.2868299 40.527634 21.57396 - 1800 1.3631241 40.667266 21.654269 - 1900 1.439023 40.806892 21.734154 - 2000 1.51547 40.946511 21.813649 - 2100 1.591738 41.08612 21.892782 - 2200 1.668088 41.225716 21.971578 - 2300 1.74417 41.365298 22.050059 - 2400 1.820209 41.504861 22.128243 - 2500 1.896955 41.644403 22.206146 - 2600 1.973805 41.78392 22.283782 - 2700 2.050849 41.923408 22.361164 - 2800 2.127928 42.062861 22.438302 - 2900 2.204653 42.202276 22.515205 - 3000 2.2811849 42.341647 22.591883 - 3100 2.358217 42.480969 22.668342 - 3200 2.43506 42.620236 22.744588 - 3300 2.5112221 42.759443 22.820628 - 3400 2.58763 42.898584 22.896465 - 3500 2.6644299 43.037652 22.972105 - 3600 2.7405641 43.176641 23.047551 - 3700 2.8158469 43.315544 23.122806 - 3800 2.8913491 43.454355 23.197872 - 3900 2.9670031 43.593068 23.272753 - 4000 3.0433021 43.731674 23.347449 - 4100 3.118886 43.870169 23.421963 - 4200 3.194695 44.008544 23.496296 - 4300 3.2702451 44.146792 23.570449 - 4400 3.3457069 44.284907 23.644422 - 4500 3.421104 44.422882 23.718217 - 4600 3.4963059 44.56071 23.791833 - 4700 3.572499 44.698385 23.865272 - 4800 3.6492651 44.835898 23.938532 - 4900 3.7257099 44.973245 24.011614 - 5000 3.8029001 45.110417 24.084519 - 5100 3.950232 45.247409 24.157245 - 5200 4.0466921 45.384214 24.229793 - 5300 4.1231129 45.520826 24.302161 - 5400 4.198988 45.657238 24.37435 - 5500 4.2748411 45.793445 24.44636 - 5600 4.3522761 45.92944 24.518189 - 5700 4.4282241 46.065217 24.589837 - 5800 4.5045691 46.200772 24.661303 - 5900 4.6302969 46.336097 24.732587 - 6000 4.756777 46.471189 24.803688 - 6100 4.833313 46.60604 24.874606 - 6200 4.9091649 46.740647 24.94534 - 6300 4.984854 46.875004 25.015889 - 6400 5.0603411 47.009107 25.086252 - 6500 5.1356781 47.14295 25.156429 - 6600 5.211015 47.276528 25.22642 - 6700 5.28636 47.409838 25.296223 - 6800 5.361881 47.542875 25.365838 - 6900 5.4371951 47.675634 25.435265 - 7000 5.523371 47.808113 25.504502 - 7100 5.599401 47.940306 25.57355 - 7200 5.6758499 48.072209 25.642407 - 7300 5.761502 48.20382 25.711073 - 7400 5.8771701 48.335135 25.779548 - 7500 6.0332701 48.46615 25.847831 - 7600 6.1792631 48.596861 25.915922 - 7700 6.3148651 48.727267 25.98382 - 7800 6.3911769 48.857363 26.051525 - 7900 6.4671431 48.987147 26.119036 - 8000 6.543324 49.116615 26.186353 - 8100 6.6188731 49.245766 26.253475 - 8200 6.7545891 49.374597 26.320403 - 8300 6.830564 49.503104 26.387136 - 8400 6.916811 49.631286 26.453674 - 8500 7.0426531 49.759141 26.520016 - 8600 7.188482 49.886666 26.586162 - 8700 7.3517201 50.013859 26.652112 - 8800 7.427407 50.140719 26.717866 - 8900 7.5034549 50.267243 26.783423 - 9000 7.6445961 50.393429 26.848784 - 9100 7.7509179 50.519276 26.913949 - 9200 7.82728 50.644783 26.978916 - 9300 7.903758 50.769947 27.043687 - 9400 7.9800031 50.894768 27.10826 - 9500 8.0556631 51.019243 27.172637 - 9600 8.1312621 51.143372 27.236816 - 9700 8.2068861 51.267153 27.300799 - 9800 8.2825811 51.390586 27.364584 - 9900 8.35812 51.513669 27.428173 - 10000 8.4443159 51.636401 27.491564 -Loop time of 8.44465 on 4 procs for 10000 steps with 0 atoms + 100 0.075248003 38.293317 20.125706 + 200 0.15081406 38.432963 20.241114 + 300 0.22635603 38.57261 20.348568 + 400 0.30208206 38.712256 20.45016 + 500 0.37749696 38.851902 20.547358 + 600 0.45403099 38.991549 20.641205 + 700 0.53382111 39.131195 20.732446 + 800 0.60950398 39.270841 20.821625 + 900 0.68504 39.410488 20.90914 + 1000 0.76121402 39.550134 20.99529 + 1100 0.8364861 39.68978 21.080301 + 1200 0.91193509 39.829426 21.164346 + 1300 0.98748302 39.969071 21.247561 + 1400 1.0732431 40.108714 21.330051 + 1500 1.1685121 40.248357 21.411904 + 1600 1.244077 40.387997 21.493188 + 1700 1.319665 40.527634 21.57396 + 1800 1.425313 40.667266 21.654269 + 1900 1.502027 40.806892 21.734154 + 2000 1.5799491 40.946511 21.813649 + 2100 1.6564 41.08612 21.892782 + 2200 1.73315 41.225716 21.971578 + 2300 1.8100491 41.365298 22.050059 + 2400 1.8868501 41.504861 22.128243 + 2500 1.983582 41.644403 22.206146 + 2600 2.1089292 41.78392 22.283782 + 2700 2.1843581 41.923408 22.361164 + 2800 2.289794 42.062861 22.438302 + 2900 2.3950071 42.202276 22.515205 + 3000 2.471102 42.341647 22.591883 + 3100 2.546267 42.480969 22.668342 + 3200 2.6214039 42.620236 22.744588 + 3300 2.6968319 42.759443 22.820628 + 3400 2.856524 42.898584 22.896465 + 3500 3.017942 43.037652 22.972105 + 3600 3.7636161 43.176641 23.047551 + 3700 3.959451 43.315544 23.122806 + 3800 4.2324741 43.454355 23.197872 + 3900 4.3080091 43.593068 23.272753 + 4000 4.384063 43.731674 23.347449 + 4100 4.4605911 43.870169 23.421963 + 4200 4.53775 44.008544 23.496296 + 4300 4.6148441 44.146792 23.570449 + 4400 4.6917241 44.284907 23.644422 + 4500 4.768631 44.422882 23.718217 + 4600 4.8447781 44.56071 23.791833 + 4700 4.9197841 44.698385 23.865272 + 4800 4.994632 44.835898 23.938532 + 4900 5.069453 44.973245 24.011614 + 5000 5.1449912 45.110417 24.084519 + 5100 5.2202032 45.247409 24.157245 + 5200 5.2953801 45.384214 24.229793 + 5300 5.3706381 45.520826 24.302161 + 5400 5.445837 45.657238 24.37435 + 5500 5.5263591 45.793445 24.44636 + 5600 5.601434 45.92944 24.518189 + 5700 5.676476 46.065217 24.589837 + 5800 5.7516479 46.200772 24.661303 + 5900 5.8267081 46.336097 24.732587 + 6000 5.9026179 46.471189 24.803688 + 6100 5.9777679 46.60604 24.874606 + 6200 6.0527871 46.740647 24.94534 + 6300 6.1631181 46.875004 25.015889 + 6400 6.3199441 47.009107 25.086252 + 6500 6.614013 47.14295 25.156429 + 6600 6.8192081 47.276528 25.22642 + 6700 6.8963561 47.409838 25.296223 + 6800 6.9718909 47.542875 25.365838 + 6900 7.0486391 47.675634 25.435265 + 7000 7.126533 47.808113 25.504502 + 7100 7.2034771 47.940306 25.57355 + 7200 7.2807691 48.072209 25.642407 + 7300 7.3563941 48.20382 25.711073 + 7400 7.4334559 48.335135 25.779548 + 7500 7.5097861 48.46615 25.847831 + 7600 7.5868599 48.596861 25.915922 + 7700 7.6641691 48.727267 25.98382 + 7800 7.7413061 48.857363 26.051525 + 7900 7.816514 48.987147 26.119036 + 8000 7.891928 49.116615 26.186353 + 8100 7.9680212 49.245766 26.253475 + 8200 8.0438881 49.374597 26.320403 + 8300 8.119566 49.503104 26.387136 + 8400 8.19502 49.631286 26.453674 + 8500 8.2707992 49.759141 26.520016 + 8600 8.3464131 49.886666 26.586162 + 8700 8.4217041 50.013859 26.652112 + 8800 8.496984 50.140719 26.717866 + 8900 8.5724881 50.267243 26.783423 + 9000 8.6488421 50.393429 26.848784 + 9100 8.7249041 50.519276 26.913949 + 9200 8.800667 50.644783 26.978916 + 9300 8.87626 50.769947 27.043687 + 9400 8.951479 50.894768 27.10826 + 9500 9.026628 51.019243 27.172637 + 9600 9.1020551 51.143372 27.236816 + 9700 9.1773701 51.267153 27.300799 + 9800 9.2525301 51.390586 27.364584 + 9900 9.32774 51.513669 27.428173 + 10000 9.4035451 51.636401 27.491564 +Loop time of 9.40388 on 4 procs for 10000 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00618571 (0.0732501) -Outpt time (%) = 0.043808 (0.518767) -Other time (%) = 8.39465 (99.408) +Comm time (%) = 0.00681293 (0.072448) +Outpt time (%) = 0.0337675 (0.359081) +Other time (%) = 9.3633 (99.5685) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/bar1d_ttm.screen b/examples/USER/atc/two_temperature/bar1d_ttm.screen index 52481a349a..72c46375b3 100644 --- a/examples/USER/atc/two_temperature/bar1d_ttm.screen +++ b/examples/USER/atc/two_temperature/bar1d_ttm.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -424,13 +424,13 @@ Step Temp E_pair E_mol TotEng Press 3980 27.430392 -6402.8753 0 -6120.378 -907.1389 3990 27.280815 -6400.7088 0 -6119.7519 -902.24647 4000 27.271626 -6399.937 0 -6119.0747 -900.07961 -Loop time of 100.125 on 4 procs for 4000 steps with 3456 atoms +Loop time of 104.193 on 4 procs for 4000 steps with 3456 atoms -Pair time (%) = 37.1019 (37.0557) -Neigh time (%) = 15.6873 (15.6678) -Comm time (%) = 7.19195 (7.18299) -Outpt time (%) = 0.170629 (0.170417) -Other time (%) = 39.9729 (39.9231) +Pair time (%) = 37.5415 (36.0308) +Neigh time (%) = 16.134 (15.4848) +Comm time (%) = 9.27252 (8.89938) +Outpt time (%) = 0.200658 (0.192583) +Other time (%) = 41.0442 (39.3925) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/cutout.screen b/examples/USER/atc/two_temperature/cutout.screen index 3e3c3b120c..c209fb4888 100644 --- a/examples/USER/atc/two_temperature/cutout.screen +++ b/examples/USER/atc/two_temperature/cutout.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units metal variable INF equal 1000 @@ -66,13 +66,13 @@ Step Temp E_pair E_mol TotEng Press 160 13.938224 -1802.0525 0 -1800.2382 -11790.033 180 12.23396 -1802.7 0 -1801.1076 -11276.872 200 11.42006 -1803.1286 0 -1801.6421 -10730.804 -Loop time of 0.504692 on 4 procs for 200 steps with 1008 atoms +Loop time of 0.498039 on 4 procs for 200 steps with 1008 atoms -Pair time (%) = 0.237368 (47.0321) +Pair time (%) = 0.23659 (47.5043) Neigh time (%) = 0 (0) -Comm time (%) = 0.254407 (50.4083) -Outpt time (%) = 0.000711918 (0.14106) -Other time (%) = 0.0122064 (2.41858) +Comm time (%) = 0.250873 (50.3722) +Outpt time (%) = 0.000502408 (0.100877) +Other time (%) = 0.0100734 (2.0226) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -131,13 +131,13 @@ Step Temp E_pair E_mol TotEng Press 960 5.061993 -1802.6395 0 -1801.9806 -9381.0823 980 7.6242849 -1802.9731 0 -1801.9807 -9319.9173 1000 10.04544 -1803.2677 0 -1801.9601 -9298.5324 -Loop time of 2.04805 on 4 procs for 800 steps with 1008 atoms +Loop time of 2.03585 on 4 procs for 800 steps with 1008 atoms -Pair time (%) = 0.97007 (47.3655) +Pair time (%) = 0.970124 (47.6519) Neigh time (%) = 0 (0) -Comm time (%) = 1.03237 (50.4075) -Outpt time (%) = 0.00242257 (0.118287) -Other time (%) = 0.0431871 (2.1087) +Comm time (%) = 1.02569 (50.3811) +Outpt time (%) = 0.00154442 (0.0758608) +Other time (%) = 0.0385005 (1.89112) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -207,23 +207,23 @@ Setting up run ... Memory usage per processor = 52.1308 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 1000 0 7.5905384e-06 13.650794 1.7918648e-05 30 - 1020 0.35718083 8.0867497e-06 14.386397 0.00011143616 168.06236 - 1040 0.71367097 8.2236256e-06 14.569133 0.00020569969 308.34605 - 1060 1.0698628 7.9547417e-06 14.139358 0.00029996263 448.62886 - 1080 1.42345 7.47106e-06 13.387177 0.00039422497 588.91078 - 1100 1.7800078 6.9291851e-06 12.597525 0.00048848671 729.19182 - 1120 2.355166 6.4666101e-06 11.970788 0.00058274785 869.47196 - 1140 3.2547209 6.1269287e-06 11.536337 0.0006770084 1009.7512 - 1160 3.6042979 5.9463401e-06 11.304155 0.00077126834 1150.0296 - 1180 3.9525709 5.7757317e-06 11.035914 0.0008655277 1290.307 - 1200 4.3006158 5.6534832e-06 10.819941 0.00095978645 1430.5836 -Loop time of 4.30339 on 4 procs for 200 steps with 1008 atoms + 1020 0.33422399 8.0867497e-06 14.386397 0.00011143616 168.06236 + 1040 0.66461897 8.2236256e-06 14.569133 0.00020569969 308.34605 + 1060 1.0418689 7.9547417e-06 14.139358 0.00029996263 448.62886 + 1080 1.3717279 7.47106e-06 13.387177 0.00039422497 588.91078 + 1100 1.7004421 6.9291851e-06 12.597525 0.00048848671 729.19182 + 1120 2.0297279 6.4666101e-06 11.970788 0.00058274785 869.47196 + 1140 2.358088 6.1269287e-06 11.536337 0.0006770084 1009.7512 + 1160 2.689328 5.9463401e-06 11.304155 0.00077126834 1150.0296 + 1180 3.0151029 5.7757317e-06 11.035914 0.0008655277 1290.307 + 1200 3.3382609 5.6534832e-06 10.819941 0.00095978645 1430.5836 +Loop time of 3.34089 on 4 procs for 200 steps with 1008 atoms -Pair time (%) = 0.451443 (10.4904) +Pair time (%) = 0.37392 (11.1922) Neigh time (%) = 0 (0) -Comm time (%) = 0.587413 (13.65) -Outpt time (%) = 0.0367574 (0.854151) -Other time (%) = 3.22777 (75.0054) +Comm time (%) = 0.40064 (11.992) +Outpt time (%) = 0.0352977 (1.05654) +Other time (%) = 2.53103 (75.7592) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 @@ -246,23 +246,23 @@ Setting up run ... Memory usage per processor = 52.1308 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 1200 0 5.6534832e-06 10.819941 0.00095978645 1430.5836 - 1220 0.34492898 5.6247016e-06 10.745001 0.0009597804 1430.5746 - 1240 0.76012111 5.6705058e-06 10.77004 0.00095977436 1430.5656 - 1260 1.4560361 5.9348763e-06 11.132668 0.00095976831 1430.5566 - 1280 1.816792 6.3878919e-06 11.792006 0.00095976227 1430.5477 - 1300 2.2383621 6.8588119e-06 12.489994 0.00095975623 1430.5387 - 1320 2.58234 7.3682728e-06 13.289603 0.00095975019 1430.5297 - 1340 2.9279029 7.8680354e-06 14.125224 0.00095974416 1430.5207 - 1360 3.2684631 8.1759187e-06 14.694182 0.00095973813 1430.5117 - 1380 3.611064 8.187909e-06 14.802618 0.0009597321 1430.5028 - 1400 4.010535 7.7666161e-06 14.187723 0.00095972607 1430.4938 -Loop time of 4.01325 on 4 procs for 200 steps with 1008 atoms + 1220 0.32868695 5.6247016e-06 10.745001 0.0009597804 1430.5746 + 1240 0.65368199 5.6705058e-06 10.77004 0.00095977436 1430.5656 + 1260 0.97727609 5.9348763e-06 11.132668 0.00095976831 1430.5566 + 1280 1.3027411 6.3878919e-06 11.792006 0.00095976227 1430.5477 + 1300 1.626188 6.8588119e-06 12.489994 0.00095975623 1430.5387 + 1320 1.9500859 7.3682728e-06 13.289603 0.00095975019 1430.5297 + 1340 2.275892 7.8680354e-06 14.125224 0.00095974416 1430.5207 + 1360 2.5991659 8.1759187e-06 14.694182 0.00095973813 1430.5117 + 1380 2.925755 8.187909e-06 14.802618 0.0009597321 1430.5028 + 1400 3.247787 7.7666161e-06 14.187723 0.00095972607 1430.4938 +Loop time of 3.25042 on 4 procs for 200 steps with 1008 atoms -Pair time (%) = 0.431778 (10.7588) +Pair time (%) = 0.370627 (11.4024) Neigh time (%) = 0 (0) -Comm time (%) = 0.508982 (12.6825) -Outpt time (%) = 0.0469737 (1.17047) -Other time (%) = 3.02552 (75.3882) +Comm time (%) = 0.390143 (12.0029) +Outpt time (%) = 0.0348133 (1.07104) +Other time (%) = 2.45484 (75.5237) Nlocal: 252 ave 504 max 0 min Histogram: 2 0 0 0 0 0 0 0 0 2 diff --git a/examples/USER/atc/two_temperature/gaussianIC_ttm.screen b/examples/USER/atc/two_temperature/gaussianIC_ttm.screen index 99d4a2a220..24de8a5e4b 100644 --- a/examples/USER/atc/two_temperature/gaussianIC_ttm.screen +++ b/examples/USER/atc/two_temperature/gaussianIC_ttm.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic @@ -146,13 +146,13 @@ Step Temp PotEng AtC[2] AtC[4] 380 17.078663 -6501.3555 20.478377 21.401648 390 16.828211 -6498.6205 20.179895 21.393129 400 16.644766 -6496.5243 19.968603 21.3825 -Loop time of 10.8809 on 4 procs for 400 steps with 3456 atoms +Loop time of 9.85658 on 4 procs for 400 steps with 3456 atoms -Pair time (%) = 3.73224 (34.301) -Neigh time (%) = 1.57073 (14.4358) -Comm time (%) = 0.627871 (5.77042) -Outpt time (%) = 0.0151165 (0.138928) -Other time (%) = 4.93489 (45.3539) +Pair time (%) = 3.59722 (36.4956) +Neigh time (%) = 1.53921 (15.616) +Comm time (%) = 0.568034 (5.76299) +Outpt time (%) = 0.0155697 (0.157963) +Other time (%) = 4.13655 (41.9674) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/no_atoms.screen b/examples/USER/atc/two_temperature/no_atoms.screen index 5a123770f0..33fd77b7fd 100644 --- a/examples/USER/atc/two_temperature/no_atoms.screen +++ b/examples/USER/atc/two_temperature/no_atoms.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) #units real units metal @@ -54,33 +54,33 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 0 0 59.94586 20 1.7847722 21.567177 - 20 0.099029064 59.95972 20.00454 1.770575 21.52456 - 40 0.19216895 59.97247 20.008795 1.7578608 21.370605 - 60 0.27919316 59.983888 20.012606 1.7464745 21.232182 - 80 0.36459899 59.994113 20.016019 1.7362775 21.108216 - 100 0.45064998 60.00327 20.019076 1.7271457 20.997198 - 120 0.53618693 60.01147 20.021814 1.7189676 20.897776 - 140 0.62194705 60.018815 20.024266 1.7116438 20.808739 - 160 0.70714593 60.025391 20.026462 1.7050849 20.729002 - 180 0.79235005 60.031281 20.028429 1.6992111 20.657594 - 200 0.87793112 60.036556 20.030191 1.6939509 20.593644 - 220 0.96343303 60.04128 20.031768 1.6892401 20.536374 - 240 1.048481 60.045511 20.033181 1.6850213 20.485086 - 260 1.1337001 60.049299 20.034447 1.6812432 20.439154 - 280 1.2173331 60.052692 20.035581 1.6778597 20.398021 - 300 1.3016751 60.05573 20.036596 1.6748297 20.361184 - 320 1.3846951 60.058451 20.037506 1.6721161 20.328194 - 340 1.466253 60.060888 20.03832 1.6696859 20.298651 - 360 1.5471561 60.063071 20.03905 1.6675096 20.272193 - 380 1.630291 60.065025 20.039703 1.6655606 20.248499 - 400 1.710505 60.066775 20.040289 1.6638152 20.227279 -Loop time of 1.71121 on 4 procs for 400 steps with 0 atoms + 20 0.094559908 59.95972 20.00454 1.770575 21.52456 + 40 0.1876359 59.97247 20.008795 1.7578608 21.370605 + 60 0.27565789 59.983888 20.012606 1.7464745 21.232182 + 80 0.36167002 59.994113 20.016019 1.7362775 21.108216 + 100 0.44765282 60.00327 20.019076 1.7271457 20.997198 + 120 0.53358984 60.01147 20.021814 1.7189676 20.897776 + 140 0.61966681 60.018815 20.024266 1.7116438 20.808739 + 160 0.70568585 60.025391 20.026462 1.7050849 20.729002 + 180 0.7916019 60.031281 20.028429 1.6992111 20.657594 + 200 0.87768698 60.036556 20.030191 1.6939509 20.593644 + 220 0.96364689 60.04128 20.031768 1.6892401 20.536374 + 240 1.0497129 60.045511 20.033181 1.6850213 20.485086 + 260 1.1348798 60.049299 20.034447 1.6812432 20.439154 + 280 1.219187 60.052692 20.035581 1.6778597 20.398021 + 300 1.3039889 60.05573 20.036596 1.6748297 20.361184 + 320 1.3871789 60.058451 20.037506 1.6721161 20.328194 + 340 1.4697039 60.060888 20.03832 1.6696859 20.298651 + 360 1.5513129 60.063071 20.03905 1.6675096 20.272193 + 380 1.6349728 60.065025 20.039703 1.6655606 20.248499 + 400 1.715652 60.066775 20.040289 1.6638152 20.227279 +Loop time of 1.71636 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.00032717 (0.0191192) -Outpt time (%) = 0.0185008 (1.08115) -Other time (%) = 1.69239 (98.8997) +Comm time (%) = 0.000299633 (0.0174574) +Outpt time (%) = 0.0178589 (1.04051) +Other time (%) = 1.6982 (98.942) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -113,33 +113,33 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 400 0 60.066775 20.040289 1.6638152 20.227279 - 420 0.093466043 60.074057 20.042563 1.7526734 21.206964 - 440 0.18664193 60.08642 20.046435 1.7697616 21.398727 - 460 0.28053904 60.099602 20.050578 1.7726213 21.43082 - 480 0.37437487 60.112889 20.054768 1.7731138 21.436346 - 500 0.4681859 60.126162 20.058968 1.7732124 21.437452 - 520 0.56099391 60.139402 20.063168 1.7732452 21.437821 - 540 0.65416503 60.152606 20.067367 1.773267 21.438066 - 560 0.74786901 60.165773 20.071564 1.7732869 21.438289 - 580 0.84165001 60.178904 20.075757 1.7733063 21.438507 - 600 0.93536592 60.191997 20.079946 1.7733256 21.438723 - 620 1.0292799 60.205055 20.084131 1.7733447 21.438937 - 640 1.1229579 60.218075 20.08831 1.7733637 21.43915 - 660 1.2164838 60.23106 20.092484 1.7733825 21.439362 - 680 1.3100178 60.244008 20.096653 1.7734013 21.439572 - 700 1.403589 60.256919 20.100815 1.7734199 21.439781 - 720 1.4966009 60.269795 20.10497 1.7734384 21.439989 - 740 1.590009 60.282635 20.109119 1.7734568 21.440195 - 760 1.683795 60.295439 20.11326 1.7734751 21.4404 - 780 1.7769909 60.308207 20.117395 1.7734932 21.440604 - 800 1.8708398 60.320939 20.121522 1.7735113 21.440807 -Loop time of 1.87154 on 4 procs for 400 steps with 0 atoms + 420 0.09533 60.074057 20.042563 1.7526734 21.206964 + 440 0.19018912 60.08642 20.046435 1.7697616 21.398727 + 460 0.28450799 60.099602 20.050578 1.7726213 21.43082 + 480 0.37877202 60.112889 20.054768 1.7731138 21.436346 + 500 0.47306705 60.126162 20.058968 1.7732124 21.437452 + 520 0.56726408 60.139402 20.063168 1.7732452 21.437821 + 540 0.66152406 60.152606 20.067367 1.773267 21.438066 + 560 0.75575399 60.165773 20.071564 1.7732869 21.438289 + 580 0.84996295 60.178904 20.075757 1.7733063 21.438507 + 600 0.94429898 60.191997 20.079946 1.7733256 21.438723 + 620 1.0385501 60.205055 20.084131 1.7733447 21.438937 + 640 1.1328201 60.218075 20.08831 1.7733637 21.43915 + 660 1.227154 60.23106 20.092484 1.7733825 21.439362 + 680 1.3213751 60.244008 20.096653 1.7734013 21.439572 + 700 1.4154861 60.256919 20.100815 1.7734199 21.439781 + 720 1.509824 60.269795 20.10497 1.7734384 21.439989 + 740 1.6041791 60.282635 20.109119 1.7734568 21.440195 + 760 1.6985171 60.295439 20.11326 1.7734751 21.4404 + 780 1.7927301 60.308207 20.117395 1.7734932 21.440604 + 800 1.8868361 60.320939 20.121522 1.7735113 21.440807 +Loop time of 1.88754 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000332475 (0.0177647) -Outpt time (%) = 0.0182794 (0.976703) -Other time (%) = 1.85293 (99.0055) +Comm time (%) = 0.00030458 (0.0161363) +Outpt time (%) = 0.0178796 (0.947244) +Other time (%) = 1.86936 (99.0366) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -161,33 +161,33 @@ Setting up run ... Memory usage per processor = 0.432198 Mbytes Step CPU AtC[1] AtC[2] AtC[3] AtC[4] 800 0 60.320939 20.121522 1.7735113 21.440807 - 820 0.094099998 60.326208 20.123317 1.6666305 20.24139 - 840 0.18806887 60.326191 20.123452 1.6491438 20.045155 - 860 0.28229785 60.325301 20.123302 1.6462322 20.012481 - 880 0.37644482 60.324267 20.123096 1.6457454 20.007018 - 900 0.47140789 60.323212 20.122873 1.6456621 20.006083 - 920 0.56612396 60.322156 20.122641 1.6456459 20.005902 - 940 0.66138387 60.321102 20.122402 1.645641 20.005846 - 960 0.75561094 60.320051 20.122158 1.645638 20.005813 - 980 0.85009384 60.319003 20.121908 1.6456354 20.005783 - 1000 0.94463181 60.317957 20.121654 1.6456328 20.005754 - 1020 1.109895 60.316914 20.121396 1.6456303 20.005726 - 1040 1.5757689 60.315874 20.121135 1.6456279 20.005699 - 1060 1.7714689 60.314837 20.120871 1.6456255 20.005672 - 1080 1.955307 60.313803 20.120603 1.6456231 20.005645 - 1100 2.1733749 60.312771 20.120334 1.6456208 20.005619 - 1120 2.2671168 60.311742 20.120061 1.6456185 20.005593 - 1140 2.361038 60.310716 20.119787 1.6456162 20.005568 - 1160 2.455328 60.309693 20.119511 1.645614 20.005543 - 1180 2.5488498 60.308673 20.119234 1.6456118 20.005519 - 1200 2.642221 60.307655 20.118954 1.6456097 20.005495 -Loop time of 2.64293 on 4 procs for 400 steps with 0 atoms + 820 0.094853878 60.326208 20.123317 1.6666305 20.24139 + 840 0.19009781 60.326191 20.123452 1.6491438 20.045155 + 860 0.28562403 60.325301 20.123302 1.6462322 20.012481 + 880 0.38073802 60.324267 20.123096 1.6457454 20.007018 + 900 0.475806 60.323212 20.122873 1.6456621 20.006083 + 920 0.5709269 60.322156 20.122641 1.6456459 20.005902 + 940 0.66599798 60.321102 20.122402 1.645641 20.005846 + 960 0.76101303 60.320051 20.122158 1.645638 20.005813 + 980 0.85602498 60.319003 20.121908 1.6456354 20.005783 + 1000 0.950948 60.317957 20.121654 1.6456328 20.005754 + 1020 1.0459728 60.316914 20.121396 1.6456303 20.005726 + 1040 1.141047 60.315874 20.121135 1.6456279 20.005699 + 1060 1.23631 60.314837 20.120871 1.6456255 20.005672 + 1080 1.3315799 60.313803 20.120603 1.6456231 20.005645 + 1100 1.426743 60.312771 20.120334 1.6456208 20.005619 + 1120 1.5219119 60.311742 20.120061 1.6456185 20.005593 + 1140 1.6170979 60.310716 20.119787 1.6456162 20.005568 + 1160 1.7123299 60.309693 20.119511 1.645614 20.005543 + 1180 1.8074679 60.308673 20.119234 1.6456118 20.005519 + 1200 1.9025059 60.307655 20.118954 1.6456097 20.005495 +Loop time of 1.90322 on 4 procs for 400 steps with 0 atoms Pair time (%) = 0 (0) Neigh time (%) = 0 (0) -Comm time (%) = 0.000340879 (0.0128978) -Outpt time (%) = 0.0181819 (0.687945) -Other time (%) = 2.62441 (99.2992) +Comm time (%) = 0.000290453 (0.0152612) +Outpt time (%) = 0.0179819 (0.944819) +Other time (%) = 1.88494 (99.0399) Nlocal: 0 ave 0 max 0 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/restart.screen b/examples/USER/atc/two_temperature/restart.screen index 737c23b0a1..ea197fb0dd 100644 --- a/examples/USER/atc/two_temperature/restart.screen +++ b/examples/USER/atc/two_temperature/restart.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) 4 by 1 by 1 MPI processor grid @@ -28,13 +28,13 @@ Step Temp E_pair E_mol TotEng Press 800 16.671491 -6503.8814 0 -6332.1868 -1228.9533 900 16.671491 -6505.846 0 -6334.1514 -1235.4657 1000 16.671491 -6504.4261 0 -6332.7314 -1231.2716 -Loop time of 20.5974 on 4 procs for 1000 steps with 3456 atoms +Loop time of 21.2328 on 4 procs for 1000 steps with 3456 atoms -Pair time (%) = 9.35576 (45.422) -Neigh time (%) = 3.90098 (18.9392) -Comm time (%) = 1.25819 (6.10851) -Outpt time (%) = 0.000772417 (0.00375007) -Other time (%) = 6.0817 (29.5266) +Pair time (%) = 9.10513 (42.8824) +Neigh time (%) = 3.86009 (18.1799) +Comm time (%) = 1.60985 (7.58191) +Outpt time (%) = 0.000943601 (0.00444407) +Other time (%) = 6.65677 (31.3514) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -76,13 +76,13 @@ Step Temp E_pair E_mol TotEng Press 1800 21.314998 -6465.4549 0 -6245.9382 -1104.9574 1900 21.353208 -6458.9075 0 -6238.9973 -1085.5335 2000 21.394021 -6453.327 0 -6232.9964 -1069.954 -Loop time of 52.9477 on 4 procs for 2000 steps with 3456 atoms +Loop time of 50.0809 on 4 procs for 2000 steps with 3456 atoms -Pair time (%) = 18.7305 (35.3756) -Neigh time (%) = 7.97339 (15.059) -Comm time (%) = 4.48491 (8.47046) -Outpt time (%) = 0.00192118 (0.00362844) -Other time (%) = 21.7569 (41.0913) +Pair time (%) = 18.4234 (36.7873) +Neigh time (%) = 7.85611 (15.6868) +Comm time (%) = 3.43103 (6.85097) +Outpt time (%) = 0.0019564 (0.00390649) +Other time (%) = 20.3684 (40.671) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -137,13 +137,13 @@ Step Temp E_pair E_mol TotEng Press 1800 27.343301 -6410.2665 0 -6128.6661 -928.15556 1900 27.586019 -6407.6536 0 -6123.5535 -917.44798 2000 27.450662 -6401.9839 0 -6119.2778 -903.28749 -Loop time of 59.816 on 4 procs for 2000 steps with 3456 atoms +Loop time of 53.8605 on 4 procs for 2000 steps with 3456 atoms -Pair time (%) = 19.4492 (32.5151) -Neigh time (%) = 8.25768 (13.8051) -Comm time (%) = 6.96015 (11.6359) -Outpt time (%) = 0.0169593 (0.0283525) -Other time (%) = 25.132 (42.0155) +Pair time (%) = 18.7079 (34.7339) +Neigh time (%) = 8.06432 (14.9726) +Comm time (%) = 4.4794 (8.31666) +Outpt time (%) = 0.00981998 (0.0182322) +Other time (%) = 22.5991 (41.9586) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/uniform_exchange.screen b/examples/USER/atc/two_temperature/uniform_exchange.screen index 321c99b067..2125089e81 100644 --- a/examples/USER/atc/two_temperature/uniform_exchange.screen +++ b/examples/USER/atc/two_temperature/uniform_exchange.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) Lattice spacing in x,y,z = 5.405 5.405 5.405 Reading data file ... orthogonal box = (-64.86 -16.215 -16.215) to (64.86 16.215 16.215) @@ -67,13 +67,13 @@ Step PotEng Temp AtC[2] AtC[4] 480 -6591.7933 19.843386 20 30 490 -6589.9573 19.837677 20 30 500 -6587.2689 19.832888 20 30 -Loop time of 12.3006 on 4 procs for 500 steps with 3456 atoms +Loop time of 9.1193 on 4 procs for 500 steps with 3456 atoms -Pair time (%) = 5.16972 (42.0283) -Neigh time (%) = 2.30395 (18.7305) -Comm time (%) = 1.86285 (15.1444) -Outpt time (%) = 0.00649101 (0.0527699) -Other time (%) = 2.95757 (24.0441) +Pair time (%) = 4.7124 (51.675) +Neigh time (%) = 2.08011 (22.81) +Comm time (%) = 0.205331 (2.25161) +Outpt time (%) = 0.00345474 (0.0378839) +Other time (%) = 2.118 (23.2255) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -595,13 +595,13 @@ Step PotEng Temp AtC[2] AtC[4] 5480 -6538.0259 25.322264 25.372916 25.302183 5490 -6538.1544 25.3361 25.386454 25.302798 5500 -6536.8742 25.212636 25.393996 25.303497 -Loop time of 129.462 on 4 procs for 5000 steps with 3456 atoms +Loop time of 128.05 on 4 procs for 5000 steps with 3456 atoms -Pair time (%) = 50.9041 (39.3198) -Neigh time (%) = 21.6889 (16.7531) -Comm time (%) = 10.2584 (7.92392) -Outpt time (%) = 0.154454 (0.119304) -Other time (%) = 46.4559 (35.8839) +Pair time (%) = 50.4992 (39.437) +Neigh time (%) = 22.7834 (17.7926) +Comm time (%) = 8.60588 (6.72071) +Outpt time (%) = 0.118921 (0.0928704) +Other time (%) = 46.0428 (35.9568) Nlocal: 864 ave 864 max 864 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/two_temperature/uniform_heating.screen b/examples/USER/atc/two_temperature/uniform_heating.screen index 3ff873c7ad..da0db2d42b 100644 --- a/examples/USER/atc/two_temperature/uniform_heating.screen +++ b/examples/USER/atc/two_temperature/uniform_heating.screen @@ -1,4 +1,4 @@ -LAMMPS (24 Aug 2013) +LAMMPS (27 Aug 2013) units real atom_style atomic boundary f p p @@ -52,17 +52,17 @@ Setting up run ... Memory usage per processor = 52.5067 Mbytes Step CPU PotEng TotEng Temp AtC[1] AtC[2] 0 0 -4406.6687 -4200.7544 29.995658 206.60693 20 - 100 1.3783669 -4258.7421 -4155.7253 15.006513 206.60693 20 - 200 2.7151821 -4317.7651 -4214.7483 15.006513 206.60693 20 - 300 4.286185 -4308.7092 -4205.6924 15.006513 206.60693 20 - 400 5.7701569 -4305.0489 -4202.0322 15.006513 206.60693 20 -Loop time of 5.77044 on 4 procs for 400 steps with 2304 atoms + 100 1.3267951 -4258.7421 -4155.7253 15.006513 206.60693 20 + 200 2.6403601 -4317.7651 -4214.7483 15.006513 206.60693 20 + 300 3.952543 -4308.7092 -4205.6924 15.006513 206.60693 20 + 400 5.2647691 -4305.0489 -4202.0322 15.006513 206.60693 20 +Loop time of 5.26506 on 4 procs for 400 steps with 2304 atoms -Pair time (%) = 2.4587 (42.6085) -Neigh time (%) = 1.03224 (17.8885) -Comm time (%) = 0.609474 (10.562) -Outpt time (%) = 0.00130963 (0.0226955) -Other time (%) = 1.66872 (28.9183) +Pair time (%) = 2.34096 (44.4621) +Neigh time (%) = 0.982188 (18.6548) +Comm time (%) = 0.444384 (8.44024) +Outpt time (%) = 0.00130969 (0.0248752) +Other time (%) = 1.49622 (28.4179) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -101,23 +101,23 @@ Setting up run ... Memory usage per processor = 54.7588 Mbytes Step CPU PotEng TotEng Temp AtC[1] AtC[2] 0 0 -4305.0489 -4202.0322 15.006513 206.60693 20 - 100 2.0243039 -4284.0298 -4161.843 17.799025 245.0222 23.187441 - 200 4.2525299 -4271.7421 -4126.3033 21.186144 291.62707 27.054401 - 300 5.8180618 -4252.1549 -4092.7431 23.221609 319.6337 29.378203 - 400 7.3434649 -4243.1541 -4066.5034 25.732803 354.18694 32.245198 - 500 8.8737779 -4220.6621 -4038.0194 26.605675 366.20291 33.242203 - 600 10.394909 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 - 700 11.961996 -4214.2511 -3996.8158 31.673922 435.9421 39.028693 - 800 13.493165 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 - 900 15.023611 -4186.3755 -3963.2872 32.4974 447.23922 39.966052 - 1000 16.59397 -4182.9374 -3949.4046 34.018855 468.17471 41.703139 -Loop time of 16.5944 on 4 procs for 1000 steps with 2304 atoms + 100 1.4705532 -4284.0298 -4161.843 17.799025 245.0222 23.187441 + 200 2.9312861 -4271.7421 -4126.3033 21.186144 291.62707 27.054401 + 300 4.390132 -4252.1549 -4092.7431 23.221609 319.6337 29.378203 + 400 5.8469391 -4243.1541 -4066.5034 25.732803 354.18694 32.245198 + 500 7.3073812 -4220.6621 -4038.0194 26.605675 366.20291 33.242203 + 600 9.5121281 -4216.5541 -4017.5256 28.992598 399.04557 35.967267 + 700 11.42119 -4214.2511 -3996.8158 31.673922 435.9421 39.028693 + 800 12.889353 -4198.8979 -3978.4057 32.119215 442.05328 39.535758 + 900 14.360474 -4186.3755 -3963.2872 32.4974 447.23922 39.966052 + 1000 15.839964 -4182.9374 -3949.4046 34.018855 468.17471 41.703139 +Loop time of 15.8402 on 4 procs for 1000 steps with 2304 atoms -Pair time (%) = 6.06751 (36.5636) -Neigh time (%) = 2.57491 (15.5168) -Comm time (%) = 1.82361 (10.9893) -Outpt time (%) = 0.00592774 (0.0357214) -Other time (%) = 6.12243 (36.8946) +Pair time (%) = 6.09437 (38.474) +Neigh time (%) = 2.56562 (16.1968) +Comm time (%) = 1.41499 (8.93286) +Outpt time (%) = 0.00569111 (0.0359282) +Other time (%) = 5.75958 (36.3604) Nlocal: 576 ave 576 max 576 min Histogram: 4 0 0 0 0 0 0 0 0 0