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ATC version 2.0, date: Aug28 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10696 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones 2013-08-28 22:16:56 +00:00
parent 8d6d4e9289
commit 07e3b8c7d7
91 changed files with 4367 additions and 4059 deletions
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74
examples/USER/atc/cauchy_born/cb_biaxial.screen
View File

@ -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

74
examples/USER/atc/cauchy_born/cb_shear.screen
View File

@ -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

160
examples/USER/atc/cauchy_born/cb_unistrain.screen
View File

@ -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).
--------------------------------------------------------------------------

32
examples/USER/atc/cauchy_born/cb_unistrain_eam.screen
View File

@ -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

32
examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen
View File

@ -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

32
examples/USER/atc/cauchy_born/cb_unistrain_linear.screen
View File

@ -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

74
examples/USER/atc/cauchy_born/cb_volumetric.screen
View File

@ -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

24
examples/USER/atc/cauchy_born/flying_cube.screen
View File

@ -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

26
examples/USER/atc/cauchy_born/ftcb_constV.screen
View File

@ -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

12
examples/USER/atc/cauchy_born/read_xref.screen
View File

@ -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

30
examples/USER/atc/drift_diffusion/convective_pulse.screen
View File

@ -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

2
examples/USER/atc/drift_diffusion/ddm_schrodinger.screen
View File

@ -1,4 +1,4 @@
LAMMPS (24 Aug 2013)
LAMMPS (27 Aug 2013)
units metal
variable dt equal 0.0000001

2
examples/USER/atc/drift_diffusion/finite_well.screen
View File

@ -1,4 +1,4 @@
LAMMPS (24 Aug 2013)
LAMMPS (27 Aug 2013)
units metal
variable E equal 0.1

34
examples/USER/atc/drift_diffusion/no_atoms_ddm.screen
View File

@ -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

30
examples/USER/atc/drift_diffusion/null_material_ddm.screen
View File

@ -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

12
examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen
View File

@ -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

2
examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen
View File

@ -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

2
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen
View File

@ -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 <<<<

2
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen
View File

@ -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 <<<<

2
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen
View File

@ -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

26
examples/USER/atc/elastic/bar1d.screen
View File

@ -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

246
examples/USER/atc/elastic/bar1d_damped.screen
View File

@ -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

28
examples/USER/atc/elastic/bar1d_flux.screen
View File

@ -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

30
examples/USER/atc/elastic/bar1d_frac_step.screen
View File

@ -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

28
examples/USER/atc/elastic/bar1d_ghost_flux.screen
View File

@ -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

13
examples/USER/atc/elastic/bar1d_thermo_elastic.screen
View File

@ -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)

2014
examples/USER/atc/elastic/cnt_electrostatic.screen
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File diff suppressed because it is too large Load Diff

22
examples/USER/atc/elastic/cnt_electrostatic2.screen
View File

@ -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

22
examples/USER/atc/elastic/cnt_fixed_charge.screen
View File

@ -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

76
examples/USER/atc/elastic/eam_energy.screen
View File

@ -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

42
examples/USER/atc/elastic/electron_density.screen
View File

@ -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

74
examples/USER/atc/elastic/electrostatic_bending.screen
View File

@ -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

36
examples/USER/atc/elastic/electrostatic_bending_dos.screen
View File

@ -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

2
examples/USER/atc/elastic/in.bar1d_frac_step
View File

@ -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

2
examples/USER/atc/elastic/in.bar1d_ghost_flux
View File

@ -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

70
examples/USER/atc/elastic/no_atoms.screen
View File

@ -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

76
examples/USER/atc/elastic/no_atoms_cb.screen
View File

@ -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

70
examples/USER/atc/elastic/no_atoms_cb_linear.screen
View File

@ -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

270
examples/USER/atc/fluids/bar1d_fluids.screen
View File

@ -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).
--------------------------------------------------------------------------

2
examples/USER/atc/fluids/concentration.screen
View File

@ -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

2
examples/USER/atc/fluids/conducting_interface.screen
View File

@ -1,4 +1,4 @@
LAMMPS (24 Aug 2013)
LAMMPS (27 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################

2
examples/USER/atc/fluids/dielectric_interface.screen
View File

@ -1,4 +1,4 @@
LAMMPS (24 Aug 2013)
LAMMPS (27 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################

16
examples/USER/atc/fluids/double_layer.screen
View File

@ -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

32
examples/USER/atc/fluids/liquid_electrostatic.screen
View File

@ -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

16
examples/USER/atc/fluids/opp_force.screen
View File

@ -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

62
examples/USER/atc/fluids/poisson.screen
View File

@ -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

54
examples/USER/atc/fluids/shear_flow.screen
View File

@ -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

10
examples/USER/atc/fluids/shear_no_atoms.screen
View File

@ -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

200
examples/USER/atc/hardy/consistency.screen
View File

@ -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

602
examples/USER/atc/hardy/eam_kernel_convergence.screen
View File

File diff suppressed because it is too large Load Diff

22
examples/USER/atc/hardy/eam_unistrain_cell.screen
View File

@ -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

22
examples/USER/atc/hardy/eam_unistrain_mesh.screen
View File

@ -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

22
examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
View File

@ -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

22
examples/USER/atc/hardy/eam_unistrain_qsphere.screen
View File

@ -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

22
examples/USER/atc/hardy/eam_unistrain_step.screen
View File

@ -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

22
examples/USER/atc/hardy/eam_volume_stretch.screen
View File

@ -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

224
examples/USER/atc/hardy/eshelby_static.screen
View File

@ -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

2
examples/USER/atc/hardy/in.nvt
View File

@ -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

14
examples/USER/atc/hardy/nvt.screen
View File

@ -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

14
examples/USER/atc/mesh/gaussianIC1d_hex.screen
View File

@ -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

24
examples/USER/atc/mesh/gaussianIC2d_hex.screen
View File

@ -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

12
examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen
View File

@ -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

12
examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen
View File

@ -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

149
examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen
View File

@ -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)

12
examples/USER/atc/mesh/gaussianIC2d_tet.screen
View File

@ -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

16
examples/USER/atc/mesh/kernel2d_hex.screen
View File

@ -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

16
examples/USER/atc/mesh/kernel2d_tet.screen
View File

@ -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

16
examples/USER/atc/mesh/mesh2d_tet.screen
View File

@ -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

26
examples/USER/atc/mesh/semicircle.screen
View File

@ -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

16
examples/USER/atc/molecule/harmonic_bonds.screen
View File

@ -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

5
examples/USER/atc/molecule/in.polarize
View File

@ -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

294
examples/USER/atc/molecule/polarize.screen
View File

@ -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

16
examples/USER/atc/molecule/quartic_bonds.screen
View File

@ -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

73
examples/USER/atc/molecule/water.screen
View File

@ -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 <mass_density> 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

434
examples/USER/atc/thermal/bar1d.screen
View File

@ -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

74
examples/USER/atc/thermal/bar1d_all_atoms.screen
View File

@ -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

180
examples/USER/atc/thermal/bar1d_combined.screen
View File

@ -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

294
examples/USER/atc/thermal/bar1d_flux.screen
View File

@ -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

226
examples/USER/atc/thermal/bar1d_frac_step.screen
View File

@ -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

108
examples/USER/atc/thermal/bar1d_hoover.screen
View File

@ -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

186
examples/USER/atc/thermal/bar1d_interpolate.screen
View File

@ -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

246
examples/USER/atc/thermal/bar1d_lumped.screen
View File

@ -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

2
examples/USER/atc/thermal/in.bar1d_frac_step
View File

@ -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.

426
examples/USER/atc/thermal/no_atoms.screen
View File

@ -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

14
examples/USER/atc/two_temperature/bar1d_ttm.screen
View File

@ -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

82
examples/USER/atc/two_temperature/cutout.screen
View File

@ -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

14
examples/USER/atc/two_temperature/gaussianIC_ttm.screen
View File

@ -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

146
examples/USER/atc/two_temperature/no_atoms.screen
View File

@ -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

38
examples/USER/atc/two_temperature/restart.screen
View File

@ -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

26
examples/USER/atc/two_temperature/uniform_exchange.screen
View File

@ -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

54
examples/USER/atc/two_temperature/uniform_heating.screen
View File

@ -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