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ATC version 2.0, date: Aug21 

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10639 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
rjones 2013-08-21 23:06:11 +00:00
parent d77ab2f96a
commit b22a8a7b61
91 changed files with 4603 additions and 4673 deletions
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76
examples/USER/atc/cauchy_born/cb_biaxial.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
variable lattice_constant equal 5.256227487
@ -35,6 +35,7 @@ pair_coeff 1 1 0.238 3.405
# ID group atc PhysicsType ParameterFile
fix AtC all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create $c $c 1 box p p p
fix_modify AtC mesh create 6 $c 1 box p p p
@ -44,6 +45,7 @@ fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy 0.
#fix_modify AtC fields add elastic_deformation_gradient
fix_modify AtC output cb_biaxialFE 1 full_text tensor_components
ATC: Warning : text output can create _LARGE_ files
@ -72,7 +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 0.280059 on 4 procs for 1 steps with 432 atoms
Loop time of 0.00473368 on 4 procs for 1 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -83,11 +85,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.59178e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0039708 (1.41784)
Pair time (%) = 0.00394475 (83.3338)
Neigh time (%) = 0 (0)
Comm time (%) = 0.117534 (41.9677)
Comm time (%) = 0.000563622 (11.9066)
Outpt time (%) = 0 (0)
Other time (%) = 0.158554 (56.6145)
Other time (%) = 0.000225306 (4.75963)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -109,13 +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 0.235875 on 4 procs for 1 steps with 432 atoms
Loop time of 0.104706 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00137603 (0.583373)
Pair time (%) = 0.00135338 (1.29255)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000292778 (0.124124)
Outpt time (%) = 0.0005005 (0.212189)
Other time (%) = 0.233706 (99.0803)
Comm time (%) = 0.000187695 (0.179258)
Outpt time (%) = 0.00127697 (1.21957)
Other time (%) = 0.101888 (97.3086)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -156,7 +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 0.275171 on 4 procs for 2 steps with 432 atoms
Loop time of 0.00777125 on 4 procs for 2 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -167,11 +169,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.97412e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.00895029 (3.25263)
Pair time (%) = 0.00634211 (81.6099)
Neigh time (%) = 0 (0)
Comm time (%) = 0.157368 (57.1892)
Comm time (%) = 0.000929594 (11.962)
Outpt time (%) = 0 (0)
Other time (%) = 0.108853 (39.5582)
Other time (%) = 0.000499547 (6.42813)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -193,13 +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 0.249931 on 4 procs for 1 steps with 432 atoms
Loop time of 0.1236 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00142711 (0.571004)
Pair time (%) = 0.00137663 (1.11378)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000403583 (0.161478)
Outpt time (%) = 0.00990075 (3.9614)
Other time (%) = 0.238199 (95.3061)
Comm time (%) = 0.000247836 (0.200515)
Outpt time (%) = 0.00379604 (3.07124)
Other time (%) = 0.118179 (95.6145)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -240,7 +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 0.510101 on 4 procs for 2 steps with 432 atoms
Loop time of 0.00748217 on 4 procs for 2 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -251,11 +253,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.52853e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.0191914 (3.76227)
Pair time (%) = 0.00619549 (82.8033)
Neigh time (%) = 0 (0)
Comm time (%) = 0.23774 (46.6064)
Comm time (%) = 0.000825107 (11.0276)
Outpt time (%) = 0 (0)
Other time (%) = 0.25317 (49.6313)
Other time (%) = 0.000461578 (6.16904)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -277,13 +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 0.494811 on 4 procs for 1 steps with 432 atoms
Loop time of 0.11824 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00385392 (0.778867)
Pair time (%) = 0.00135481 (1.14582)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0360543 (7.28647)
Outpt time (%) = 0.0442775 (8.94838)
Other time (%) = 0.410625 (82.9863)
Comm time (%) = 0.000240982 (0.203807)
Outpt time (%) = 0.00395924 (3.34848)
Other time (%) = 0.112685 (95.3019)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -324,7 +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 0.165426 on 4 procs for 3 steps with 432 atoms
Loop time of 0.00990748 on 4 procs for 3 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -335,11 +337,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.3731e-14
Iterations, force evaluations = 3 6
Pair time (%) = 0.00856608 (5.17818)
Pair time (%) = 0.00837588 (84.541)
Neigh time (%) = 0 (0)
Comm time (%) = 0.116189 (70.2361)
Comm time (%) = 0.00113231 (11.4288)
Outpt time (%) = 0 (0)
Other time (%) = 0.0406712 (24.5857)
Other time (%) = 0.000399292 (4.0302)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -361,13 +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 0.687404 on 4 procs for 1 steps with 432 atoms
Loop time of 0.114536 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00261223 (0.380014)
Pair time (%) = 0.00131828 (1.15097)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0127067 (1.8485)
Outpt time (%) = 0.0149975 (2.18176)
Other time (%) = 0.657088 (95.5897)
Comm time (%) = 0.000217319 (0.189737)
Outpt time (%) = 0.00417405 (3.6443)
Other time (%) = 0.108827 (95.015)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0

76
examples/USER/atc/cauchy_born/cb_shear.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
variable lattice_constant equal 4.08
@ -42,6 +42,7 @@ thermo_style custom step v_step pxx pyy pzz pxy pxz pyz v_gamma pe xy xz yz
timestep 1.0
fix AtC all atc field Au_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create $c $c 1 rectbox p p p
fix_modify AtC mesh create 6 $c 1 rectbox p p p
@ -51,6 +52,7 @@ fix_modify AtC fields add mass_density internal_energy stress
fix_modify AtC fields add displacement
fix_modify AtC fields add cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy 0.
#fix_modify AtC fields add elastic_deformation_gradient
fix_modify AtC output cb_shearFE 1 text binary tensor_components
ATC: Warning : text output can create _LARGE_ files
@ -76,7 +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 0.00191295 on 4 procs for 2 steps with 432 atoms
Loop time of 0.00189102 on 4 procs for 2 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -87,11 +89,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.59344e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.00124657 (65.1648)
Pair time (%) = 0.00119233 (63.0524)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000366986 (19.1843)
Comm time (%) = 0.000420868 (22.2562)
Outpt time (%) = 0 (0)
Other time (%) = 0.000299394 (15.6509)
Other time (%) = 0.000277817 (14.6914)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -113,13 +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 0.0460081 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0196074 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00277305 (6.0273)
Pair time (%) = 0.000265002 (1.35154)
Neigh time (%) = 0 (0)
Comm time (%) = 0.012373 (26.893)
Outpt time (%) = 0.000219166 (0.476364)
Other time (%) = 0.0306429 (66.6033)
Comm time (%) = 0.000140131 (0.714681)
Outpt time (%) = 0.00020355 (1.03813)
Other time (%) = 0.0189987 (96.8957)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -155,7 +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 0.00391698 on 4 procs for 5 steps with 432 atoms
Loop time of 0.00381422 on 4 procs for 5 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -166,11 +168,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 6.33382e-14
Iterations, force evaluations = 5 10
Pair time (%) = 0.00264663 (67.568)
Pair time (%) = 0.00253272 (66.4021)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000849068 (21.6766)
Comm time (%) = 0.000786841 (20.6291)
Outpt time (%) = 0 (0)
Other time (%) = 0.000421286 (10.7554)
Other time (%) = 0.000494659 (12.9688)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -192,13 +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 0.02672 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0217959 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.000268936 (1.0065)
Pair time (%) = 0.000264347 (1.21283)
Neigh time (%) = 0 (0)
Comm time (%) = 9.2268e-05 (0.345314)
Outpt time (%) = 0.00226957 (8.49387)
Other time (%) = 0.0240893 (90.1543)
Comm time (%) = 7.84993e-05 (0.360156)
Outpt time (%) = 0.00237393 (10.8916)
Other time (%) = 0.0190791 (87.5354)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -234,7 +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 0.00320572 on 4 procs for 4 steps with 432 atoms
Loop time of 0.00320196 on 4 procs for 4 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -245,11 +247,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 6.87297e-14
Iterations, force evaluations = 4 8
Pair time (%) = 0.00217921 (67.9787)
Pair time (%) = 0.00211853 (66.1634)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000676513 (21.1033)
Comm time (%) = 0.000697374 (21.7796)
Outpt time (%) = 0 (0)
Other time (%) = 0.000349998 (10.9179)
Other time (%) = 0.000386059 (12.057)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -271,13 +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 0.0443209 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0220199 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.000267744 (0.604103)
Pair time (%) = 0.00026226 (1.19102)
Neigh time (%) = 0 (0)
Comm time (%) = 9.21488e-05 (0.207913)
Outpt time (%) = 0.00152749 (3.44643)
Other time (%) = 0.0424336 (95.7416)
Comm time (%) = 7.81417e-05 (0.354869)
Outpt time (%) = 0.00238746 (10.8423)
Other time (%) = 0.019292 (87.6118)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -313,7 +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 0.083416 on 4 procs for 4 steps with 432 atoms
Loop time of 0.00316238 on 4 procs for 4 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -324,11 +326,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 6.86812e-14
Iterations, force evaluations = 4 8
Pair time (%) = 0.00221682 (2.65754)
Pair time (%) = 0.00211632 (66.9217)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0704444 (84.4495)
Comm time (%) = 0.000652134 (20.6216)
Outpt time (%) = 0 (0)
Other time (%) = 0.0107548 (12.8929)
Other time (%) = 0.000393927 (12.4566)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -350,13 +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 0.178347 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0216184 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.000270486 (0.151663)
Pair time (%) = 0.000261009 (1.20735)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0174391 (9.77818)
Outpt time (%) = 0.0102363 (5.73956)
Other time (%) = 0.150401 (84.3306)
Comm time (%) = 6.9797e-05 (0.32286)
Outpt time (%) = 0.00232249 (10.7432)
Other time (%) = 0.0189651 (87.7266)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0

159
examples/USER/atc/cauchy_born/cb_unistrain.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
# create domain
@ -30,12 +30,9 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create 8 1 1 BOX f p p
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'
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
@ -43,81 +40,85 @@ 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
[pharsalus:35580] *** Process received signal ***
[pharsalus:35580] Signal: Aborted (6)
[pharsalus:35580] Signal code: (-6)
[pharsalus:35582] *** Process received signal ***
[pharsalus:35582] Signal: Aborted (6)
[pharsalus:35582] Signal code: (-6)
ATC::ATC_Error'
[pharsalus:35579] *** Process received signal ***
[pharsalus:35579] Signal: Aborted (6)
[pharsalus:35579] 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
terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:45061] *** Process received signal ***
[pharsalus:45061] Signal: Aborted (6)
[pharsalus:45061] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:35581] *** Process received signal ***
[pharsalus:35581] Signal: Aborted (6)
[pharsalus:35581] Signal code: (-6)
[pharsalus:35582] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35582] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35582] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35582] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35582] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35582] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35582] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35579] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35579] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35579] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35579] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35579] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35579] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35579] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35579] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35579] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35579] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35579] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35579] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35579] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35579] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35579] *** End of error message ***
[pharsalus:35582] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35582] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35582] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35582] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35582] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35582] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35582] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35582] *** End of error message ***
[pharsalus:35581] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35581] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35581] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35581] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35581] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35581] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35581] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35581] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35581] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35581] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35581] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35581] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35581] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35581] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35581] *** End of error message ***
[pharsalus:45062] *** Process received signal ***
[pharsalus:45062] Signal: Aborted (6)
[pharsalus:45062] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:45063] *** Process received signal ***
[pharsalus:45063] Signal: Aborted (6)
[pharsalus:45063] Signal code: (-6)
ATC::ATC_Error'
[pharsalus:45060] *** Process received signal ***
[pharsalus:45060] Signal: Aborted (6)
[pharsalus:45060] Signal code: (-6)
[pharsalus:45063] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45063] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45063] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45063] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45063] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45063] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45063] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45063] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:45063] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:45063] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:45063] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45063] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45063] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45063] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45063] *** End of error message ***
[pharsalus:45061] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45061] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45061] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45061] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45061] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45061] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45061] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45061] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:45061] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:45061] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:45061] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45061] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45061] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45061] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45061] *** End of error message ***
[pharsalus:45062] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45062] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45062] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45062] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45062] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45062] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45062] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45060] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45060] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45060] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45060] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45060] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45060] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45060] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45060] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:45060] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:45060] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:45060] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45060] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45060] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45060] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45060] *** End of error message ***
[pharsalus:45062] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:45062] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:45062] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:45062] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45062] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45062] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45062] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45062] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 35581 on node pharsalus exited on signal 6 (Aborted).
mpirun noticed that process rank 3 with PID 45063 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------
[pharsalus:35580] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35580] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35580] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35580] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35580] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35580] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35580] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35580] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35580] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35580] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35580] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35580] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35580] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35580] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35580] *** End of error message ***

33
examples/USER/atc/cauchy_born/cb_unistrain_eam.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
# create domain
@ -31,6 +31,7 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field Cu_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Cu_CauchyBorn.mat
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: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
@ -58,13 +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 0.0273568 on 4 procs for 1 steps with 896 atoms
Loop time of 0.011871 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000983477 (3.595)
Pair time (%) = 0.000987768 (8.32082)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000149012 (0.544697)
Outpt time (%) = 0.000116587 (0.426171)
Other time (%) = 0.0261077 (95.4341)
Comm time (%) = 0.000169516 (1.42798)
Outpt time (%) = 0.000122964 (1.03583)
Other time (%) = 0.0105908 (89.2154)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -90,13 +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 0.0527597 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0143747 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000959635 (1.81888)
Pair time (%) = 0.000934064 (6.49796)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00559711 (10.6087)
Outpt time (%) = 0.00891805 (16.9031)
Other time (%) = 0.0372849 (70.6693)
Comm time (%) = 0.000157475 (1.0955)
Outpt time (%) = 0.00116545 (8.10763)
Other time (%) = 0.0121177 (84.2989)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -122,13 +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 0.317459 on 4 procs for 1 steps with 896 atoms
Loop time of 0.014045 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.0405899 (12.7859)
Pair time (%) = 0.000925481 (6.5894)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0319443 (10.0625)
Outpt time (%) = 0.0423202 (13.3309)
Other time (%) = 0.202604 (63.8207)
Comm time (%) = 0.000147581 (1.05077)
Outpt time (%) = 0.00113273 (8.06498)
Other time (%) = 0.0118392 (84.2948)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2

40
examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
# create domain
@ -30,6 +30,7 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix PP1 internal atc field Au_eam_linear.mat
ATC: constructing shape function field estimate with parameter file Au_eam_linear.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP1 mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
@ -40,6 +41,7 @@ fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe
# ID group atc PhysicsType ParameterFile
fix PP2 internal atc field Au_eam.mat
ATC: constructing shape function field estimate with parameter file Au_eam.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP2 mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
@ -67,17 +69,17 @@ Setting up run ...
ATC: CB stiffness: 11.5362 Einstein freq: 0.975052
ATC: computing bond matrix ...........done
ATC: CB stiffness: 11.5362 Einstein freq: 0.975052
Memory usage per processor = 43.4446 Mbytes
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 0.0171664 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0148683 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000946522 (5.51381)
Pair time (%) = 0.000981808 (6.60335)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000137866 (0.803114)
Outpt time (%) = 8.52942e-05 (0.496868)
Other time (%) = 0.0159967 (93.1862)
Comm time (%) = 0.000169516 (1.14011)
Outpt time (%) = 8.64863e-05 (0.581682)
Other time (%) = 0.0136305 (91.6749)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -99,17 +101,17 @@ Displacing atoms ...
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 43.4446 Mbytes
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 0.0233803 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0173955 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000981331 (4.19726)
Pair time (%) = 0.000986218 (5.66939)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000181496 (0.776279)
Outpt time (%) = 0.000347793 (1.48755)
Other time (%) = 0.0218697 (93.5389)
Comm time (%) = 0.000169992 (0.977221)
Outpt time (%) = 0.000409067 (2.35157)
Other time (%) = 0.0158302 (91.0018)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -131,17 +133,17 @@ Displacing atoms ...
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 43.4446 Mbytes
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 0.0714502 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0175592 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.0255377 (35.742)
Pair time (%) = 0.000983775 (5.60263)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0149598 (20.9374)
Outpt time (%) = 0.000393927 (0.551331)
Other time (%) = 0.0305588 (42.7693)
Comm time (%) = 0.000178218 (1.01496)
Outpt time (%) = 0.000334024 (1.90228)
Other time (%) = 0.0160632 (91.4801)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2

40
examples/USER/atc/cauchy_born/cb_unistrain_linear.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
# create domain
@ -33,6 +33,7 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix PP1 internal atc field Au_CauchyBorn_linear.mat
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn_linear.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP1 mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
@ -43,6 +44,7 @@ fix_modify PP1 set reference_potential_energy 0 # correct cb and messes pe
# ID group atc PhysicsType ParameterFile
fix PP2 internal atc field Au_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Au_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP2 mesh create 8 1 1 BOX f p p
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
@ -70,17 +72,17 @@ Setting up run ...
ATC: CB stiffness: 28.7742 Einstein freq: 1.53992
ATC: computing bond matrix ...........done
ATC: CB stiffness: 28.7742 Einstein freq: 1.53992
Memory usage per processor = 43.292 Mbytes
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 0.0132832 on 4 procs for 1 steps with 896 atoms
Loop time of 0.00997448 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000411749 (3.09977)
Pair time (%) = 0.000412762 (4.13818)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000149429 (1.12495)
Outpt time (%) = 8.07047e-05 (0.60757)
Other time (%) = 0.0126413 (95.1677)
Comm time (%) = 0.0001719 (1.7234)
Outpt time (%) = 6.90222e-05 (0.691988)
Other time (%) = 0.0093208 (93.4464)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -102,17 +104,17 @@ Displacing atoms ...
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 43.292 Mbytes
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 0.0176127 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0141003 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000424206 (2.40853)
Pair time (%) = 0.000429213 (3.044)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000124991 (0.709664)
Outpt time (%) = 0.000433266 (2.45997)
Other time (%) = 0.0166302 (94.4218)
Comm time (%) = 0.000165761 (1.17558)
Outpt time (%) = 0.000359297 (2.54815)
Other time (%) = 0.013146 (93.2323)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -134,17 +136,17 @@ Displacing atoms ...
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 43.292 Mbytes
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 0.0175297 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0137195 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.00041151 (2.3475)
Pair time (%) = 0.000422001 (3.07592)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000131011 (0.747365)
Outpt time (%) = 0.000337481 (1.9252)
Other time (%) = 0.0166497 (94.9799)
Comm time (%) = 0.000144958 (1.05659)
Outpt time (%) = 0.000351846 (2.56457)
Other time (%) = 0.0128007 (93.3029)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2

76
examples/USER/atc/cauchy_born/cb_volumetric.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
variable lattice_constant equal 5.256227487
@ -34,6 +34,7 @@ pair_coeff 1 1 0.238 3.405
# ID group atc PhysicsType ParameterFile
fix AtC all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create $c $c $c box p p p
fix_modify AtC mesh create 6 $c $c box p p p
@ -44,6 +45,7 @@ fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy 0.
fix_modify AtC output cb_volumetricFE 1 full_text tensor_components
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
@ -69,7 +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 0.152578 on 4 procs for 1 steps with 864 atoms
Loop time of 0.00983393 on 4 procs for 1 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -80,11 +82,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.80689e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00802612 (5.26033)
Pair time (%) = 0.00797921 (81.1396)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0638427 (41.8426)
Comm time (%) = 0.00149757 (15.2286)
Outpt time (%) = 0 (0)
Other time (%) = 0.0807094 (52.8971)
Other time (%) = 0.000357151 (3.63182)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -106,13 +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 1.74483 on 4 procs for 1 steps with 864 atoms
Loop time of 0.575954 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00266743 (0.152876)
Pair time (%) = 0.00268799 (0.466703)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0846363 (4.85068)
Outpt time (%) = 0.0165098 (0.946209)
Other time (%) = 1.64102 (94.0502)
Comm time (%) = 0.000530005 (0.0920221)
Outpt time (%) = 0.00400174 (0.694802)
Other time (%) = 0.568734 (98.7465)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -151,7 +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 1.44839 on 4 procs for 2 steps with 864 atoms
Loop time of 0.0153523 on 4 procs for 2 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -162,11 +164,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.42178e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.0205068 (1.41584)
Pair time (%) = 0.0126073 (82.1197)
Neigh time (%) = 0 (0)
Comm time (%) = 1.02466 (70.7452)
Comm time (%) = 0.0022223 (14.4753)
Outpt time (%) = 0 (0)
Other time (%) = 0.403216 (27.8389)
Other time (%) = 0.000522733 (3.40491)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -188,13 +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 2.702 on 4 procs for 1 steps with 864 atoms
Loop time of 0.590406 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00525749 (0.194578)
Pair time (%) = 0.00274575 (0.465061)
Neigh time (%) = 0 (0)
Comm time (%) = 0.154782 (5.72844)
Outpt time (%) = 0.149323 (5.52637)
Other time (%) = 2.39264 (88.5506)
Comm time (%) = 0.00058037 (0.0983003)
Outpt time (%) = 0.0134678 (2.28111)
Other time (%) = 0.573612 (97.1555)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -233,7 +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 0.637543 on 4 procs for 1 steps with 864 atoms
Loop time of 0.060119 on 4 procs for 1 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -244,11 +246,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.4759e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00699323 (1.0969)
Pair time (%) = 0.0116553 (19.387)
Neigh time (%) = 0 (0)
Comm time (%) = 0.473002 (74.1913)
Comm time (%) = 0.0277966 (46.2359)
Outpt time (%) = 0 (0)
Other time (%) = 0.157548 (24.7118)
Other time (%) = 0.0206672 (34.3771)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -270,13 +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 2.39483 on 4 procs for 1 steps with 864 atoms
Loop time of 0.615686 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00456077 (0.190443)
Pair time (%) = 0.00230658 (0.374636)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0782377 (3.26694)
Outpt time (%) = 0.0521472 (2.17749)
Other time (%) = 2.25988 (94.3651)
Comm time (%) = 0.000686169 (0.111448)
Outpt time (%) = 0.014639 (2.37767)
Other time (%) = 0.598054 (97.1362)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -315,7 +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 0.00824732 on 4 procs for 1 steps with 864 atoms
Loop time of 0.0183592 on 4 procs for 1 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -326,11 +328,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.31482e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00639701 (77.5647)
Pair time (%) = 0.00894445 (48.7191)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00148129 (17.9609)
Comm time (%) = 0.00900757 (49.0629)
Outpt time (%) = 0 (0)
Other time (%) = 0.000369012 (4.47433)
Other time (%) = 0.000407219 (2.21806)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -352,13 +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 1.98395 on 4 procs for 1 steps with 864 atoms
Loop time of 0.539399 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00230694 (0.11628)
Pair time (%) = 0.00221151 (0.409995)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00056833 (0.0286464)
Outpt time (%) = 0.050661 (2.55354)
Other time (%) = 1.93041 (97.3015)
Comm time (%) = 0.000580788 (0.107673)
Outpt time (%) = 0.013225 (2.45181)
Other time (%) = 0.523382 (97.0305)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0

25
examples/USER/atc/cauchy_born/flying_cube.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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 4.18888 on 4 procs for 500 steps with 864 atoms
Loop time of 3.9743 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 (%) = 2.3942 (57.1561)
Pair time (%) = 2.24396 (56.4617)
Neigh time (%) = 0 (0)
Comm time (%) = 1.44252 (34.4369)
Outpt time (%) = 0.00359005 (0.0857043)
Other time (%) = 0.348568 (8.32127)
Comm time (%) = 1.37063 (34.4873)
Outpt time (%) = 0.00599617 (0.150873)
Other time (%) = 0.353717 (8.9001)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -147,6 +147,7 @@ region BOX block 0 ${xHI} -0.5 31.7 -0.5 31.7 units box
region BOX block 0 31.537364922000001854 -0.5 31.7 -0.5 31.7 units box
fix ATC all atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify ATC mesh create 1 1 1 box p p p
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
@ -537,13 +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 260.545 on 4 procs for 3500 steps with 864 atoms
Loop time of 90.1652 on 4 procs for 3500 steps with 864 atoms
Pair time (%) = 7.82867 (3.00473)
Neigh time (%) = 0.516552 (0.198258)
Comm time (%) = 67.7833 (26.016)
Outpt time (%) = 11.4734 (4.40363)
Other time (%) = 172.943 (66.3774)
Pair time (%) = 5.38365 (5.97087)
Neigh time (%) = 0.103525 (0.114816)
Comm time (%) = 3.40683 (3.77844)
Outpt time (%) = 1.42917 (1.58506)
Other time (%) = 79.8421 (88.5508)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0

28
examples/USER/atc/cauchy_born/ftcb_constV.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
log ftcb_constV.log
units real
atom_style atomic
@ -58,6 +58,7 @@ timestep 0.10000000000000000555
# filtered
fix ATCFILT all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
#fix_modify ATCFILT reset_atomic_reference_positions ftcb_constV_setup.data
fix_modify ATCFILT mesh create 1 1 1 box p p p
@ -83,6 +84,7 @@ fix_modify ATCFILT filter type step
# not filtered
fix ATC all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
#fix_modify ATC reset_atomic_reference_positions ftcb_constV_setup.data
fix_modify ATC mesh create 1 1 1 box p p p
@ -179,13 +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 217.59 on 4 procs for 10000 steps with 864 atoms
Loop time of 63.5403 on 4 procs for 10000 steps with 864 atoms
Pair time (%) = 22.0583 (10.1375)
Neigh time (%) = 0.106731 (0.0490514)
Comm time (%) = 92.9321 (42.7096)
Outpt time (%) = 0.514863 (0.23662)
Other time (%) = 101.978 (46.8672)
Pair time (%) = 13.9658 (21.9794)
Neigh time (%) = 0.0580555 (0.0913681)
Comm time (%) = 4.97638 (7.83185)
Outpt time (%) = 0.00315738 (0.0049691)
Other time (%) = 44.5369 (70.0924)
Nlocal: 216 ave 223 max 212 min
Histogram: 2 0 0 0 1 0 0 0 0 1
@ -272,13 +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 100.792 on 4 procs for 10000 steps with 864 atoms
Loop time of 64.7984 on 4 procs for 10000 steps with 864 atoms
Pair time (%) = 15.7625 (15.6386)
Neigh time (%) = 0.0767966 (0.0761931)
Comm time (%) = 22.8833 (22.7034)
Outpt time (%) = 0.135321 (0.134258)
Other time (%) = 61.9342 (61.4475)
Pair time (%) = 14.2825 (22.0414)
Neigh time (%) = 0.0583839 (0.0901009)
Comm time (%) = 6.29545 (9.71545)
Outpt time (%) = 0.00295156 (0.004555)
Other time (%) = 44.1591 (68.1485)
Nlocal: 216 ave 231 max 208 min
Histogram: 1 1 1 0 0 0 0 0 0 1

1
examples/USER/atc/cauchy_born/in.cb_biaxial
View File

@ -27,6 +27,7 @@ fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy 0.
#fix_modify AtC fields add elastic_deformation_gradient
fix_modify AtC output cb_biaxialFE 1 full_text tensor_components
log cb_biaxial.log

1
examples/USER/atc/cauchy_born/in.cb_shear
View File

@ -36,6 +36,7 @@ fix_modify AtC fields add mass_density internal_energy stress
fix_modify AtC fields add displacement
fix_modify AtC fields add cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy 0.
#fix_modify AtC fields add elastic_deformation_gradient
fix_modify AtC output cb_shearFE 1 text binary tensor_components
min_modify line quadratic

1
examples/USER/atc/cauchy_born/in.cb_volumetric
View File

@ -27,6 +27,7 @@ fix_modify AtC fields none
fix_modify AtC fields add displacement
fix_modify AtC fields add internal_energy stress cauchy_born_energy cauchy_born_stress
fix_modify AtC gradients add displacement
fix_modify AtC set reference_potential_energy 0.
fix_modify AtC output cb_volumetricFE 1 full_text tensor_components
log cb_volumetric.log
thermo 100

13
examples/USER/atc/cauchy_born/read_xref.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
variable lattice_constant equal 5.256227487
@ -33,6 +33,7 @@ thermo_style custom step vol etotal
timestep 0
fix ATC all atc field Ar_CauchyBorn.mat
ATC: constructing shape function field estimate with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
# the original configuration of the atoms
fix_modify ATC reset_atomic_reference_positions read_xref_0.data
@ -60,13 +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 0.00229579 on 4 procs for 1 steps with 256 atoms
Loop time of 0.00215995 on 4 procs for 1 steps with 256 atoms
Pair time (%) = 0.00048399 (21.0816)
Pair time (%) = 0.000487804 (22.584)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000252604 (11.0029)
Outpt time (%) = 0.00147229 (64.1301)
Other time (%) = 8.69036e-05 (3.78534)
Comm time (%) = 0.000238955 (11.063)
Outpt time (%) = 0.00136787 (63.3286)
Other time (%) = 6.53267e-05 (3.02445)
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0

27
examples/USER/atc/drift_diffusion/convective_pulse.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable V equal 5000.0
@ -25,6 +25,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc convective_drift_diffusion Cu_cddm.mat
ATC: constructing convective_drift_diffusion coupling with parameter file Cu_cddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Cu_cddm.mat
ATC: creating convective_drift_diffusion extrinsic model
@ -112,23 +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 3 0.65909742 300 0.0054411845 300 10.091586
20 6 0.65909742 300 0.0054411845 300 10.091586
30 10 0.65909742 300 0.0054411845 300 10.091586
40 14 0.65909742 300 0.0054411845 300 10.091586
50 17 0.65909742 300 0.0054411845 300 10.091586
10 3.1 0.65909742 300 0.0054411845 300 10.091586
20 6.1 0.65909742 300 0.0054411845 300 10.091586
30 9.1 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 23 0.65909742 300 0.0054411845 300 10.091586
80 33 0.65909742 300 0.0054411845 300 10.091586
90 37 0.65909742 300 0.0054411845 300 10.091586
100 40 0.65909742 300 0.0054411845 300 10.091586
Loop time of 39.7392 on 4 procs for 100 steps with 0 atoms
80 26 0.65909742 300 0.0054411845 300 10.091586
90 29 0.65909742 300 0.0054411845 300 10.091586
100 32 0.65909742 300 0.0054411845 300 10.091586
Loop time of 31.5941 on 4 procs for 100 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000300825 (0.000756998)
Outpt time (%) = 0.125219 (0.315103)
Other time (%) = 39.6136 (99.6841)
Comm time (%) = 0.000305891 (0.000968189)
Outpt time (%) = 0.103175 (0.326564)
Other time (%) = 31.4907 (99.6725)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

3
examples/USER/atc/drift_diffusion/ddm_schrodinger.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable dt equal 0.0000001
@ -26,6 +26,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion-schrodinger Si_ddm_schrodinger.mat
ATC: constructing drift_diffusion-schrodinger coupling with parameter file Si_ddm_schrodinger.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Si_ddm_schrodinger.mat
ATC: creating drift_diffusion extrinsic model

3
examples/USER/atc/drift_diffusion/finite_well.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable E equal 0.1
@ -33,6 +33,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion-schrodinger SiGe_ddm_schrodinger.mat
ATC: constructing drift_diffusion-schrodinger coupling with parameter file SiGe_ddm_schrodinger.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from SiGe_ddm_schrodinger.mat
ATC: creating drift_diffusion extrinsic model

35
examples/USER/atc/drift_diffusion/no_atoms_ddm.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable E equal 10.0
@ -24,6 +24,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion Si_ddm.mat
ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Si_ddm.mat
ATC: creating drift_diffusion extrinsic model
@ -77,17 +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 2.3 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454
20 3.8 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453
30 4.9 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354
40 6.2 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
Loop time of 6.19604 on 4 procs for 40 steps with 0 atoms
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 3.4 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354
40 4.7 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
Loop time of 4.68728 on 4 procs for 40 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 5.73993e-05 (0.000926387)
Outpt time (%) = 0.0347454 (0.560768)
Other time (%) = 6.16123 (99.4383)
Comm time (%) = 7.98702e-05 (0.00170398)
Outpt time (%) = 0.0345622 (0.737362)
Other time (%) = 4.65264 (99.2609)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -116,17 +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 6.1 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369
60 20 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417
70 26 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759
80 32 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742
Loop time of 32.1279 on 4 procs for 40 steps with 0 atoms
50 7.1 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369
60 13 0.38734967 300.00101 2.5636712 6.9867833e+09 0.01226417
70 19 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759
80 25 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742
Loop time of 25.1053 on 4 procs for 40 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 9.63807e-05 (0.000299991)
Outpt time (%) = 0.0351226 (0.109321)
Other time (%) = 32.0926 (99.8904)
Comm time (%) = 9.38773e-05 (0.000373935)
Outpt time (%) = 0.0351194 (0.139888)
Other time (%) = 25.0701 (99.8597)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

31
examples/USER/atc/drift_diffusion/null_material_ddm.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable s equal 100
@ -31,6 +31,7 @@ thermo 100
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion Ar_ddm.mat
ATC: constructing drift_diffusion coupling with parameter file Ar_ddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: material units real do not match lammps
ATC: WARNING: material units real do not match lammps
@ -125,23 +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 1.0169871 94.267978 12.000392 94.299245 20.003477
200 1.9957042 94.276498 12.001352 94.329947 20.006513
300 2.9752631 94.289291 12.002784 94.363814 20.009841
400 3.9508462 94.306379 12.004683 94.403041 20.013675
500 4.92396 94.328129 12.007084 94.449527 20.018196
600 5.896678 94.355216 12.010055 94.505534 20.023614
700 7.0118601 94.388659 12.0137 94.573962 20.030199
800 8.0023661 94.429901 12.01817 94.65867 20.03831
900 10.193833 94.480951 12.023673 94.764998 20.048448
1000 11.610713 94.544631 12.030506 94.900724 20.061365
Loop time of 11.6118 on 4 procs for 1000 steps with 0 atoms
100 1.019752 94.267978 12.000392 94.299245 20.003477
200 2.0215418 94.276498 12.001352 94.329947 20.006513
300 3.019136 94.289291 12.002784 94.363814 20.009841
400 4.0338819 94.306379 12.004683 94.403041 20.013675
500 5.0431509 94.328129 12.007084 94.449527 20.018196
600 6.056844 94.355216 12.010055 94.505534 20.023614
700 7.069896 94.388659 12.0137 94.573962 20.030199
800 8.0767 94.429901 12.01817 94.65867 20.03831
900 9.083087 94.480951 12.023673 94.764998 20.048448
1000 10.089499 94.544631 12.030506 94.900724 20.061365
Loop time of 10.0906 on 4 procs for 1000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00087744 (0.00755644)
Outpt time (%) = 0.0343485 (0.295807)
Other time (%) = 11.5766 (99.6966)
Comm time (%) = 0.0014106 (0.0139794)
Outpt time (%) = 0.0271637 (0.269199)
Other time (%) = 10.062 (99.7168)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

13
examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen
View File

@ -1,8 +1,9 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
ATC: constructing drift_diffusion coupling with parameter file Si_ddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Si_ddm.mat
ATC: creating drift_diffusion extrinsic model
@ -18,14 +19,14 @@ Setting up run ...
Memory usage per processor = 0.416939 Mbytes
Step CPU
0 0
1 0.12138891
Loop time of 0.132908 on 4 procs for 1 steps with 0 atoms
1 0.020424843
Loop time of 0.0204527 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 2.08616e-06 (0.00156963)
Outpt time (%) = 0.0033738 (2.53845)
Other time (%) = 0.129532 (97.46)
Comm time (%) = 4.52995e-06 (0.0221485)
Outpt time (%) = 0.00112778 (5.51409)
Other time (%) = 0.0193204 (94.4638)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

3
examples/USER/atc/drift_diffusion/poisson2d_noatoms.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
variable nx equal 80 # 80 # 40
variable ny equal ${nx}
variable ny equal 80
@ -33,6 +33,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion CNT_ddm.mat
ATC: constructing drift_diffusion coupling with parameter file CNT_ddm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
ATC: WARNING: material units metal do not match lammps

3
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
#variable iter equal 2 # need two for potential to affect density
variable iter1 equal 4 # NOTE <<<<
variable iter2 equal 25 # NOTE <<<<
@ -55,6 +55,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat
Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter file SiVacuum_ddm_schrodinger.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
ATC: WARNING: material units metal do not match lammps

3
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_convective.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
#variable iter equal 2 # need two for potential to affect density
variable iter1 equal 4 # NOTE <<<<
variable iter2 equal 25 # NOTE <<<<
@ -60,6 +60,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc convective_drift_diffusion-schrodinger SiVacuum_cddm_schrodinger.mat
ATC: constructing convective_drift_diffusion-schrodinger coupling with parameter file SiVacuum_cddm_schrodinger.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
ATC: WARNING: material units metal do not match lammps

3
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_noatoms.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
#variable iter equal 2 # need two for potential to affect density
variable iter equal 1 # NOTE <<<<
variable r equal 1
@ -53,6 +53,7 @@ atom_modify sort 0 1
# ID group atc PhysicsType ParameterFile
fix AtC all atc drift_diffusion-schrodinger-slice SiVacuum_ddm_schrodinger.mat
Constructing ATC transfer (drift_diffusion-schrodinger-slice) with parameter file SiVacuum_ddm_schrodinger.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: must use a unit system where: [Energy/force] = [Length] and [charge] = e
ATC: WARNING: material units metal do not match lammps

1
examples/USER/atc/elastic/CNT_electrostatic2.mat
View File

@ -8,6 +8,7 @@ electric_field linear
end
electron_density linear
coefficient -1.e-2 # NOTE will not converge with +0.01, try smaller pos
#coefficient 1.e-2 # NOTE will not converge with +0.01, try smaller pos
end
mass_density
#electron_density interpolation

35
examples/USER/atc/elastic/bar1d.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -47,6 +47,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_elastic.mat
ATC: constructing elastic coupling with parameter file Ar_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.01202
ATC: computed mass density : 1.01202
@ -94,7 +95,7 @@ timestep 5
thermo 100
run 1000
Setting up run ...
Memory usage per processor = 93.2479 Mbytes
Memory usage per processor = 65.7794 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -4406.6687 0 -4406.6687 -1155.1752
100 3.8434911e-14 -4406.6687 0 -4406.6687 -1155.1752
@ -107,13 +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 71.7602 on 4 procs for 1000 steps with 2304 atoms
Loop time of 19.6955 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 8.28353 (11.5433)
Neigh time (%) = 4.8737 (6.79165)
Comm time (%) = 23.4869 (32.7296)
Outpt time (%) = 0.14537 (0.202577)
Other time (%) = 34.9708 (48.7328)
Pair time (%) = 5.91161 (30.015)
Neigh time (%) = 2.56621 (13.0294)
Comm time (%) = 6.10149 (30.9791)
Outpt time (%) = 0.00123084 (0.00624931)
Other time (%) = 5.115 (25.9703)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -143,7 +144,7 @@ timestep 5
thermo 100
run 10000
Setting up run ...
Memory usage per processor = 93.2479 Mbytes
Memory usage per processor = 65.7794 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 1.2796459e-08 -4406.6655 0 -4406.6655 -1155.191
1100 1.3961782e-08 -4406.665 0 -4406.665 -1155.1929
@ -245,20 +246,20 @@ Step Temp E_pair E_mol TotEng Press
10700 1.2113659e-09 -4406.6645 0 -4406.6645 -1155.1953
10800 2.0914266e-09 -4406.6645 0 -4406.6645 -1155.1951
10900 5.1353017e-10 -4406.6645 0 -4406.6645 -1155.1951
11000 5.4707109e-10 -4406.6645 0 -4406.6645 -1155.195
Loop time of 354.654 on 4 procs for 10000 steps with 2304 atoms
11000 5.470711e-10 -4406.6645 0 -4406.6645 -1155.195
Loop time of 189.978 on 4 procs for 10000 steps with 2304 atoms
Pair time (%) = 67.9127 (19.149)
Neigh time (%) = 31.8455 (8.97932)
Comm time (%) = 122.402 (34.513)
Outpt time (%) = 0.360688 (0.101702)
Other time (%) = 132.133 (37.2569)
Pair time (%) = 58.7997 (30.9507)
Neigh time (%) = 25.3649 (13.3514)
Comm time (%) = 59.8944 (31.5269)
Outpt time (%) = 0.0364809 (0.0192026)
Other time (%) = 45.8831 (24.1517)
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 289342 max 67274 min
Neighs: 178632 ave 289022 max 67462 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

280
examples/USER/atc/elastic/bar1d_damped.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
@ -47,6 +47,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_damped.mat
ATC: constructing elastic coupling with parameter file Ar_damped.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_damped.mat
@ -99,16 +100,16 @@ thermo 100
thermo_style custom step cpu ke pe
run 0
Setting up run ...
Memory usage per processor = 93.2479 Mbytes
Memory usage per processor = 65.7794 Mbytes
Step CPU KinEng PotEng
0 0 0 -191.1377
Loop time of 6.3777e-06 on 4 procs for 0 steps with 2304 atoms
Loop time of 1.12057e-05 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 (%) = 6.3777e-06 (100)
Other time (%) = 1.12057e-05 (100)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -131,26 +132,26 @@ thermo_style custom step cpu ke pe v_pe f_AtC[1] f_AtC[2] f_AtC[4] f_AtC[5]
run $n
run 1000
Setting up run ...
Memory usage per processor = 93.2479 Mbytes
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 8.0390151 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10
200 11.493128 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09
300 19.35353 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09
400 28.928974 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09
500 33.919009 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09
600 43.879017 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09
700 53.458615 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09
800 59.149139 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09
900 65.676015 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09
1000 76.426912 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09
Loop time of 76.4282 on 4 procs for 1000 steps with 2304 atoms
100 2.0183451 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10
200 4.2201841 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09
300 6.3240101 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09
400 8.4582031 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09
500 10.312282 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09
600 12.162319 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09
700 15.486717 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09
800 17.873482 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09
900 19.719214 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09
1000 21.562076 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09
Loop time of 21.5633 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 8.25247 (10.7977)
Neigh time (%) = 4.72959 (6.18828)
Comm time (%) = 23.9356 (31.3178)
Outpt time (%) = 0.304101 (0.397891)
Other time (%) = 39.2064 (51.2984)
Pair time (%) = 5.93099 (27.5049)
Neigh time (%) = 2.56718 (11.9053)
Comm time (%) = 6.91764 (32.0805)
Outpt time (%) = 0.0132194 (0.0613047)
Other time (%) = 6.13433 (28.4479)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -182,36 +183,36 @@ thermo 100
log bar1d_damped.log
run 2000
Setting up run ...
Memory usage per processor = 93.4533 Mbytes
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 3.4263639 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09
1200 10.368947 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09
1300 14.878477 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09
1400 24.373178 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09
1500 26.945583 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09
1600 29.179645 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09
1700 32.158633 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09
1800 34.59477 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09
1900 36.481867 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09
2000 38.402959 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09
2100 40.302963 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09
2200 42.169921 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10
2300 44.033215 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09
2400 45.904622 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09
2500 47.797741 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09
2600 51.178232 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09
2700 53.509233 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09
2800 55.372385 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09
2900 57.239711 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09
3000 59.118431 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09
Loop time of 59.1197 on 4 procs for 2000 steps with 2304 atoms
1100 1.861932 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09
1200 3.7063861 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09
1300 5.5506911 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09
1400 7.3948052 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09
1500 9.250102 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09
1600 12.320326 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09
1700 14.562304 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09
1800 16.4184 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09
1900 18.266514 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09
2000 20.121058 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09
2100 21.963803 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09
2200 23.806295 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10
2300 25.648038 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09
2400 27.491978 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09
2500 29.352091 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09
2600 32.196006 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09
2700 34.33366 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09
2800 36.155468 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09
2900 37.977572 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09
3000 39.81138 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09
Loop time of 39.8127 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 13.3157 (22.5233)
Neigh time (%) = 5.97997 (10.115)
Comm time (%) = 17.5956 (29.7626)
Outpt time (%) = 0.0869119 (0.14701)
Other time (%) = 22.1415 (37.452)
Pair time (%) = 11.79 (29.6136)
Neigh time (%) = 5.08139 (12.7633)
Comm time (%) = 11.8914 (29.8683)
Outpt time (%) = 0.0706764 (0.177523)
Other time (%) = 10.9792 (27.5773)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -229,36 +230,36 @@ Dangerous builds = 0
fix_modify AtC material all cubic # M damping
run 2000
Setting up run ...
Memory usage per processor = 93.4533 Mbytes
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 1.884902 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08
3200 3.7543039 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08
3300 6.005461 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08
3400 16.302727 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08
3500 18.647849 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08
3600 20.526815 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08
3700 22.404343 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08
3800 24.280314 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08
3900 26.155669 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08
4000 28.039841 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08
4100 29.917995 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08
4200 31.791416 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08
4300 33.665959 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08
4400 35.538211 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08
4500 37.426718 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08
4600 39.941118 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08
4700 41.926014 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08
4800 43.768896 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08
4900 46.766592 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08
5000 51.661613 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08
Loop time of 51.6629 on 4 procs for 2000 steps with 2304 atoms
3100 1.8402469 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08
3200 3.665036 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08
3300 5.4898939 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08
3400 7.3130159 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08
3500 9.149426 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08
3600 10.971965 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08
3700 12.792719 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08
3800 14.613722 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08
3900 16.431634 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08
4000 19.101314 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08
4100 21.0605 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08
4200 22.871048 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08
4300 24.6822 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08
4400 26.49271 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08
4500 28.31319 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08
4600 30.127812 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08
4700 31.951896 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08
4800 33.776651 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08
4900 35.770471 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08
5000 37.839591 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08
Loop time of 37.8409 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 12.642 (24.4702)
Neigh time (%) = 5.57654 (10.7941)
Comm time (%) = 15.4191 (29.8455)
Outpt time (%) = 0.130104 (0.251833)
Other time (%) = 17.8952 (34.6384)
Pair time (%) = 11.5431 (30.5044)
Neigh time (%) = 4.98994 (13.1866)
Comm time (%) = 11.3067 (29.8797)
Outpt time (%) = 0.0703517 (0.185915)
Other time (%) = 9.93075 (26.2434)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -276,36 +277,36 @@ Dangerous builds = 0
fix_modify AtC material all damped # K damping
run 2000
Setting up run ...
Memory usage per processor = 93.4533 Mbytes
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 4.6635571 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09
5200 7.9799862 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09
5300 9.832078 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09
5400 16.735786 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09
5500 21.043345 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09
5600 23.746816 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09
5700 25.625748 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09
5800 30.389402 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09
5900 32.585614 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09
6000 35.173423 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09
6100 40.119008 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09
6200 41.993394 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09
6300 45.873721 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09
6400 49.424723 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09
6500 52.764808 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09
6600 57.161516 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09
6700 60.044641 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09
6800 63.731949 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09
6900 65.622758 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09
7000 67.990237 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09
Loop time of 67.9915 on 4 procs for 2000 steps with 2304 atoms
5100 2.015487 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09
5200 3.8598218 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09
5300 5.707531 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09
5400 7.5542469 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09
5500 9.395402 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09
5600 11.223754 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09
5700 13.052911 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09
5800 14.880237 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09
5900 17.325101 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09
6000 19.223743 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09
6100 21.068144 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09
6200 22.941933 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09
6300 24.81627 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09
6400 26.683148 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09
6500 28.509939 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09
6600 30.326663 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09
6700 32.143061 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09
6800 33.959997 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09
6900 35.781549 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09
7000 37.614166 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09
Loop time of 37.6155 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 13.7916 (20.2843)
Neigh time (%) = 6.20275 (9.12283)
Comm time (%) = 22.365 (32.8938)
Outpt time (%) = 0.24604 (0.361868)
Other time (%) = 25.3861 (37.3372)
Pair time (%) = 11.5713 (30.7621)
Neigh time (%) = 4.99228 (13.2719)
Comm time (%) = 11.2439 (29.8916)
Outpt time (%) = 0.0705782 (0.187631)
Other time (%) = 9.73741 (25.8867)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -323,52 +324,57 @@ Dangerous builds = 0
# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat
# real to metal 1 kcal/mol = 0.04336 eV
variable kCal2eV equal 0.04336
variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<<
variable g equal 0.75*0.355649e3*${kCal2eV}
variable g equal 0.75*0.355649e3*0.043360000000000002707
variable m equal 0.5*39.95
variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass
#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<<
#variable k equal 0.75*0.355649e3*${kCal2eV}
variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark
variable k equal 0.5*39.95*9648.5049641558034637
#variable g equal 0.75*0.355649e3*${kCal2eV}
variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark
variable g equal 1.e-3*9648.5049641558034637
variable m equal 2. #0.5*39.95
fix_modify AtC boundary_dynamics damped_harmonic $k $g $m
fix_modify AtC boundary_dynamics damped_harmonic 0.0010000000000000000208 $g $m
fix_modify AtC boundary_dynamics damped_harmonic 0.0010000000000000000208 11.56570548000000187 $m
fix_modify AtC boundary_dynamics damped_harmonic 0.0010000000000000000208 11.56570548000000187 19.975000000000001421
fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 $g $m
fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 9.6485049641558031652 $m
fix_modify AtC boundary_dynamics damped_harmonic 192728.8866590121761 9.6485049641558031652 2
run 2000
Setting up run ...
Memory usage per processor = 93.4533 Mbytes
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 3.8653619 2.8903751e-05 -191.1374 0.00029857456 1.4261761e-09 -1.214748e-11 2.7859112e-10 -5.084773e-09
7200 5.7172129 3.8761799e-06 -191.13735 0.00035025356 1.1959825e-09 8.5346682e-11 2.5313036e-10 -4.9584954e-09
7300 7.596113 1.8769484e-06 -191.13737 0.0003337536 8.9086284e-10 2.6798239e-10 2.0084283e-10 -4.7692463e-09
7400 12.42461 1.245935e-05 -191.13743 0.00026909159 5.6202829e-10 5.0489219e-10 1.2878586e-10 -4.5511096e-09
7500 15.114735 1.6301032e-05 -191.13751 0.00018830281 2.7560343e-10 7.5207256e-10 5.694786e-11 -4.362424e-09
7600 19.876048 9.4676227e-06 -191.13758 0.00012208357 8.4877207e-11 9.6782588e-10 1.2617604e-11 -4.2488453e-09
7700 21.707406 1.6567809e-06 -191.13761 8.9858261e-05 1.0099305e-11 1.1176649e-09 1.4916291e-12 -4.2369828e-09
7800 24.205287 3.0391321e-07 -191.13761 9.5611994e-05 5.1427805e-11 1.1674588e-09 1.7611917e-11 -4.3302492e-09
7900 27.866901 3.2726602e-06 -191.13757 0.0001295863 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09
8000 29.84634 4.7851826e-06 -191.13753 0.00017453181 3.9524144e-10 9.4866146e-10 7.738243e-11 -4.6918777e-09
8100 32.731688 3.0560115e-06 -191.13749 0.00021322134 6.2989738e-10 7.2412128e-10 9.7353433e-11 -4.8834384e-09
8200 36.727295 6.6407027e-07 -191.13747 0.00023416094 8.5464088e-10 4.6942869e-10 1.1187578e-10 -5.0480909e-09
8300 38.564577 3.8165674e-08 -191.13747 0.00023410509 1.0268939e-09 2.3847444e-10 1.2118336e-10 -5.1639054e-09
8400 41.031069 8.4495007e-07 -191.13748 0.00021748415 1.1122546e-09 8.8553406e-11 1.2219945e-10 -5.2187642e-09
8500 44.303455 1.3915225e-06 -191.13751 0.0001932998 1.0989984e-09 5.0075534e-11 1.2293817e-10 -5.2142527e-09
8600 46.136877 9.7448077e-07 -191.13753 0.00017115059 9.8587454e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09
8700 49.565115 2.5400881e-07 -191.13754 0.00015791542 7.9484554e-10 2.5817073e-10 1.1156472e-10 -5.0569238e-09
8800 52.407452 2.6471441e-09 -191.13755 0.00015589474 5.6635938e-10 4.2847179e-10 9.4176403e-11 -4.9223096e-09
8900 54.820348 2.1367306e-07 -191.13754 0.00016308046 3.4009704e-10 5.9208385e-10 7.0443086e-11 -4.7692236e-09
9000 59.598561 4.0089918e-07 -191.13753 0.00017492322 1.5426704e-10 7.172267e-10 4.311796e-11 -4.6253241e-09
Loop time of 59.5999 on 4 procs for 2000 steps with 2304 atoms
7100 2.2708781 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09
7200 4.1846969 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09
7300 6.0001931 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09
7400 7.814976 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09
7500 9.642642 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09
7600 11.458371 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09
7700 13.27432 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09
7800 15.101984 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09
7900 16.923975 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09
8000 19.485289 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09
8100 21.332776 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09
8200 23.306073 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09
8300 25.131902 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09
8400 26.95734 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09
8500 28.793713 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09
8600 30.618852 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09
8700 32.445868 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09
8800 34.270996 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09
8900 36.093657 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09
9000 38.459683 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09
Loop time of 38.461 on 4 procs for 2000 steps with 2304 atoms
Pair time (%) = 13.6404 (22.8866)
Neigh time (%) = 5.86772 (9.84519)
Comm time (%) = 19.3873 (32.5292)
Outpt time (%) = 0.201972 (0.338879)
Other time (%) = 20.5024 (34.4001)
Pair time (%) = 11.5949 (30.1471)
Neigh time (%) = 5.03514 (13.0916)
Comm time (%) = 11.5027 (29.9074)
Outpt time (%) = 0.101439 (0.263745)
Other time (%) = 10.2268 (26.5902)
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 288850 max 65677 min
Neighs: 178632 ave 288850 max 65688 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

33
examples/USER/atc/elastic/bar1d_flux.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -47,6 +47,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_elastic.mat
ATC: constructing elastic coupling with parameter file Ar_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.09915
ATC: computed mass density : 1.09915
@ -105,7 +106,7 @@ timestep 5
thermo 100
run 1000
Setting up run ...
Memory usage per processor = 93.0953 Mbytes
Memory usage per processor = 65.6268 Mbytes
Step myTemp myPres PotEng
0 0 -0.00072339042 -4509.8851
100 1.7485737e-12 -0.00065677838 -4509.8851
@ -118,13 +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 77.9631 on 4 procs for 1000 steps with 2304 atoms
Loop time of 22.401 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 8.02545 (10.2939)
Neigh time (%) = 4.56744 (5.85847)
Comm time (%) = 22.9713 (29.4644)
Outpt time (%) = 0.286932 (0.368036)
Other time (%) = 42.1119 (54.0152)
Pair time (%) = 5.92745 (26.4607)
Neigh time (%) = 2.61159 (11.6584)
Comm time (%) = 6.5556 (29.2648)
Outpt time (%) = 0.0144683 (0.0645879)
Other time (%) = 7.29186 (32.5515)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -154,7 +155,7 @@ timestep 5
thermo 100
run 10000
Setting up run ...
Memory usage per processor = 93.5532 Mbytes
Memory usage per processor = 66.0846 Mbytes
Step myTemp myPres PotEng
1000 2.0559423e-08 -0.031228823 -4509.8852
1100 2.4448613e-08 -0.036521719 -4509.8852
@ -257,19 +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 371.175 on 4 procs for 10000 steps with 2304 atoms
Loop time of 209.077 on 4 procs for 10000 steps with 2304 atoms
Pair time (%) = 66.4286 (17.8968)
Neigh time (%) = 31.4239 (8.46606)
Comm time (%) = 117.354 (31.617)
Outpt time (%) = 0.685033 (0.184558)
Other time (%) = 155.283 (41.8355)
Pair time (%) = 58.372 (27.9189)
Neigh time (%) = 25.3886 (12.1432)
Comm time (%) = 59.3392 (28.3815)
Outpt time (%) = 0.11328 (0.0541809)
Other time (%) = 65.8637 (31.5022)
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 289296 max 68184 min
Neighs: 178632 ave 287569 max 69518 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

33
examples/USER/atc/elastic/bar1d_frac_step.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -44,6 +44,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_elastic.mat
ATC: constructing elastic coupling with parameter file Ar_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.09915
ATC: computed mass density : 1.09915
@ -93,7 +94,7 @@ timestep 5
thermo 100
run 1000
Setting up run ...
Memory usage per processor = 92.6375 Mbytes
Memory usage per processor = 65.169 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -4509.8851 0 -4509.8851 26.948349
100 4.7374019e-13 -4509.8851 0 -4509.8851 26.94834
@ -106,13 +107,13 @@ 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 69.3748 on 4 procs for 1000 steps with 2304 atoms
Loop time of 20.9063 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 8.07954 (11.6462)
Neigh time (%) = 4.407 (6.35245)
Comm time (%) = 22.0263 (31.7496)
Outpt time (%) = 0.19482 (0.280822)
Other time (%) = 34.6672 (49.9709)
Pair time (%) = 5.92352 (28.3337)
Neigh time (%) = 2.57525 (12.3181)
Comm time (%) = 6.14411 (29.3888)
Outpt time (%) = 0.000962973 (0.00460614)
Other time (%) = 6.26243 (29.9548)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -149,7 +150,7 @@ timestep 5
thermo 100
run 5000
Setting up run ...
Memory usage per processor = 92.6375 Mbytes
Memory usage per processor = 65.169 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.5423223e-08 -4509.8852 0 -4509.8852 26.911973
100 1.809994e-08 -4509.8852 0 -4509.8852 26.907429
@ -202,19 +203,19 @@ 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 207.618 on 4 procs for 5000 steps with 2304 atoms
Loop time of 102.163 on 4 procs for 5000 steps with 2304 atoms
Pair time (%) = 33.494 (16.1325)
Neigh time (%) = 16.7803 (8.08228)
Comm time (%) = 59.1908 (28.5094)
Outpt time (%) = 0.143787 (0.0692554)
Other time (%) = 98.0096 (47.2066)
Pair time (%) = 29.2862 (28.6663)
Neigh time (%) = 12.7956 (12.5247)
Comm time (%) = 29.5903 (28.964)
Outpt time (%) = 0.0584463 (0.0572091)
Other time (%) = 30.432 (29.7878)
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 288845 max 67924 min
Neighs: 178632 ave 288545 max 68120 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

31
examples/USER/atc/elastic/bar1d_ghost_flux.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -43,6 +43,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc elastic Ar_elastic.mat
ATC: constructing elastic coupling with parameter file Ar_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.09915
ATC: computed mass density : 1.09915
@ -106,7 +107,7 @@ timestep 5
thermo 100
run 1000
Setting up run ...
Memory usage per processor = 93.0953 Mbytes
Memory usage per processor = 65.6268 Mbytes
Step myTemp myPres PotEng
0 0 -0.00072339042 -4509.8851
100 7.1225566e-14 -0.00069609188 -4509.8851
@ -119,13 +120,13 @@ 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 61.3722 on 4 procs for 1000 steps with 2304 atoms
Loop time of 19.9128 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 8.47621 (13.8112)
Neigh time (%) = 4.57113 (7.44821)
Comm time (%) = 21.3849 (34.8445)
Outpt time (%) = 0.0678592 (0.11057)
Other time (%) = 26.8721 (43.7855)
Pair time (%) = 5.9847 (30.0546)
Neigh time (%) = 2.56854 (12.899)
Comm time (%) = 6.48197 (32.5518)
Outpt time (%) = 0.00853121 (0.0428429)
Other time (%) = 4.86905 (24.4519)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -152,7 +153,7 @@ timestep 5
thermo 100
run 3000
Setting up run ...
Memory usage per processor = 93.5532 Mbytes
Memory usage per processor = 66.0846 Mbytes
Step myTemp myPres PotEng
1000 1.9615527e-08 -0.030744945 -4509.8852
1100 2.3080841e-08 -0.035570103 -4509.8852
@ -185,13 +186,13 @@ 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 109.051 on 4 procs for 3000 steps with 2304 atoms
Loop time of 57.6519 on 4 procs for 3000 steps with 2304 atoms
Pair time (%) = 20.2492 (18.5685)
Neigh time (%) = 9.8419 (9.02501)
Comm time (%) = 37.2858 (34.191)
Outpt time (%) = 0.421606 (0.386612)
Other time (%) = 41.2529 (37.8289)
Pair time (%) = 17.6452 (30.6064)
Neigh time (%) = 7.70333 (13.3618)
Comm time (%) = 18.2327 (31.6256)
Outpt time (%) = 0.0274211 (0.0475633)
Other time (%) = 14.0432 (24.3587)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2

14
examples/USER/atc/elastic/bar1d_thermo_elastic.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -52,6 +52,7 @@ neigh_modify every 10 delay 0 check no
# zero initial momentum
fix AtC internal atc elastic Ar_thermo_elastic.mat
ATC: constructing elastic coupling with parameter file Ar_thermo_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.09915
ATC: 1 materials defined from Ar_thermo_elastic.mat
@ -77,13 +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 0.161032 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0227677 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.013374 (8.3052)
Pair time (%) = 0.00611377 (26.8528)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00626355 (3.88963)
Outpt time (%) = 0.027244 (16.9184)
Other time (%) = 0.11415 (70.8868)
Comm time (%) = 0.00170422 (7.48523)
Outpt time (%) = 8.44598e-05 (0.370963)
Other time (%) = 0.0148653 (65.291)
Nlocal: 576 ave 648 max 504 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -104,6 +105,7 @@ unfix AtC
# ID group atc PhysicsType ParameterFile
fix AtC internal atc thermo_elastic Ar_thermo_elastic.mat
ATC: constructing thermo-mechanical coupling with parameter file Ar_thermo_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.09915
ATC: 1 materials defined from Ar_thermo_elastic.mat

2015
examples/USER/atc/elastic/cnt_electrostatic.screen
View File

File diff suppressed because it is too large Load Diff

23
examples/USER/atc/elastic/cnt_electrostatic2.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
@ -71,6 +71,7 @@ timestep 0.0005
# coupling
fix AtC internal atc electrostatic-equilibrium CNT_electrostatic2.mat
ATC: constructing equilibrium electrostatic coupling with parameter file CNT_electrostatic2.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_electrostatic2.mat
@ -184,18 +185,18 @@ Setting up run ...
Memory usage per processor = 53.9593 Mbytes
Step CPU TotEng KinEng
0 0 -7315.3918 4.2386027e-06
20 7.0248148 -7315.3918 0.0003453277
40 8.5434699 -7315.3918 0.0012274403
60 14.682407 -7315.3918 0.0026370119
80 21.289801 -7315.3918 0.004552872
100 29.208281 -7315.3918 0.0069472253
Loop time of 29.2009 on 4 procs for 100 steps with 1008 atoms
20 0.77713203 -7315.3918 0.0003453277
40 1.406508 -7315.3918 0.0012274403
60 2.4594879 -7315.3918 0.0026370119
80 3.0469959 -7315.3918 0.004552872
100 3.6344919 -7315.3918 0.0069472253
Loop time of 3.63452 on 4 procs for 100 steps with 1008 atoms
Pair time (%) = 0.305472 (1.04611)
Pair time (%) = 0.208631 (5.74027)
Neigh time (%) = 0 (0)
Comm time (%) = 0.435163 (1.49024)
Outpt time (%) = 0.202401 (0.693134)
Other time (%) = 28.2578 (96.7705)
Comm time (%) = 0.0310229 (0.853562)
Outpt time (%) = 0.0790334 (2.17452)
Other time (%) = 3.31584 (91.2316)
Nlocal: 252 ave 256 max 248 min
Histogram: 2 0 0 0 0 0 0 0 0 2

23
examples/USER/atc/elastic/cnt_fixed_charge.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style charge
dielectric 1.
@ -105,6 +105,7 @@ Setting atom values ...
# coupling
fix AtC internal atc electrostatic CNT_id.mat
ATC: constructing electrostatic mechanical coupling with parameter file CNT_id.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_id.mat
@ -262,7 +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 106.653 on 4 procs for 500 steps with 846 atoms
Loop time of 35.8016 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
@ -273,11 +274,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 0.000212848
Iterations, force evaluations = 500 1000
Pair time (%) = 9.67218 (9.06879)
Pair time (%) = 7.56243 (21.1232)
Neigh time (%) = 0 (0)
Comm time (%) = 6.7444 (6.32366)
Outpt time (%) = 2.93299 (2.75002)
Other time (%) = 87.3039 (81.8575)
Comm time (%) = 0.909729 (2.54103)
Outpt time (%) = 0.470353 (1.31378)
Other time (%) = 26.859 (75.022)
Nlocal: 211.5 ave 216 max 207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -327,13 +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 0.0591159 on 4 procs for 1 steps with 846 atoms
Loop time of 0.0582818 on 4 procs for 1 steps with 846 atoms
Pair time (%) = 0.00747705 (12.6481)
Pair time (%) = 0.0074538 (12.7892)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000546396 (0.924278)
Outpt time (%) = 0.0172972 (29.2598)
Other time (%) = 0.0337953 (57.1678)
Comm time (%) = 0.000557423 (0.956426)
Outpt time (%) = 0.0170317 (29.2229)
Other time (%) = 0.0332389 (57.0314)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3

94
examples/USER/atc/elastic/eam_energy.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
atom_modify map hash
@ -36,6 +36,7 @@ mass * 196.97
### NOTE change to CB -linear
fix PP all atc field Au_elastic.mat
ATC: constructing shape function field estimate with parameter file Au_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP mesh create 1 $h 1 BOX p f p
fix_modify PP mesh create 1 10 1 BOX p f p
@ -51,6 +52,7 @@ fix_modify PP output eam_energyPP 1 text
fix ATC all atc elastic Au_elastic.mat
ATC: constructing elastic coupling with parameter file Au_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 11.6006
ATC: computed mass density : 11.6006
@ -82,16 +84,16 @@ Setting up run ...
ATC: CB stiffness: 11.5362 Einstein freq: 4682.34
ATC: WARNING: all initial conditions for displacement have not been defined and the undefined are assumed zero
ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero
Memory usage per processor = 70.4928 Mbytes
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 5.76973e-05 on 4 procs for 0 steps with 360 atoms
Loop time of 7.51019e-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 (%) = 5.76973e-05 (100)
Other time (%) = 7.51019e-06 (100)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -123,17 +125,17 @@ thermo_modify format 2 %15.8g
log eam_energy.log
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.220009 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00547314 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.010402 (4.72801)
Pair time (%) = 0.000443518 (8.10355)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0269095 (12.2311)
Outpt time (%) = 0.0771807 (35.0808)
Other time (%) = 0.105516 (47.9601)
Comm time (%) = 0.000166178 (3.03624)
Outpt time (%) = 0.00193131 (35.2871)
Other time (%) = 0.00293213 (53.5731)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -152,17 +154,17 @@ velocity all set 0 0.1 0 units box
fix_modify ATC fix velocity y all 0.1
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.305193 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00696731 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.0104025 (3.4085)
Pair time (%) = 0.00049299 (7.07576)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0294241 (9.64114)
Outpt time (%) = 0.132358 (43.3686)
Other time (%) = 0.133008 (43.5818)
Comm time (%) = 7.03335e-05 (1.00948)
Outpt time (%) = 0.00176466 (25.3277)
Other time (%) = 0.00463933 (66.5871)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -181,17 +183,17 @@ velocity all set 0 0.2 0 units box
fix_modify ATC fix velocity y all 0.2
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.49256 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00712591 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.0226828 (4.60508)
Pair time (%) = 0.000424206 (5.95301)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0572202 (11.6169)
Outpt time (%) = 0.15985 (32.4529)
Other time (%) = 0.252807 (51.3251)
Comm time (%) = 0.000171483 (2.40646)
Outpt time (%) = 0.00183296 (25.7225)
Other time (%) = 0.00469726 (65.918)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -210,17 +212,17 @@ velocity all set 0 0.3 0 units box
fix_modify ATC fix velocity y all 0.3
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.4925 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00698376 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.0401872 (8.15985)
Pair time (%) = 0.000411212 (5.88813)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0840666 (17.0694)
Outpt time (%) = 0.122344 (24.8415)
Other time (%) = 0.245902 (49.9293)
Comm time (%) = 6.28233e-05 (0.899563)
Outpt time (%) = 0.00179219 (25.6623)
Other time (%) = 0.00471753 (67.55)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -242,17 +244,17 @@ fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0
ATC: created function : 0 + 0(x-0)+0.01(y-0)+0(z-0)
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.406034 on 4 procs for 1 steps with 360 atoms
Loop time of 0.0069952 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.0312375 (7.69333)
Pair time (%) = 0.000504553 (7.21285)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0279282 (6.87828)
Outpt time (%) = 0.107298 (26.4259)
Other time (%) = 0.23957 (59.0025)
Comm time (%) = 9.93013e-05 (1.41956)
Outpt time (%) = 0.00179702 (25.6893)
Other time (%) = 0.00459433 (65.6783)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -274,17 +276,17 @@ fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0
ATC: created function : 0 + 0(x-0)+0.0201(y-0)+0(z-0)
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.0288442 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00699663 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000436962 (1.5149)
Pair time (%) = 0.000416994 (5.95993)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00012219 (0.423618)
Outpt time (%) = 0.0219155 (75.9788)
Other time (%) = 0.00636959 (22.0827)
Comm time (%) = 9.25064e-05 (1.32216)
Outpt time (%) = 0.00178832 (25.5597)
Other time (%) = 0.00469881 (67.1582)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -306,17 +308,17 @@ fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0
ATC: created function : 0 + 0(x-0)+0.030301(y-0)+0(z-0)
run 1
Setting up run ...
Memory usage per processor = 70.4928 Mbytes
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 0.0317271 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00717872 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.00369978 (11.6613)
Pair time (%) = 0.000523448 (7.29166)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00984788 (31.0394)
Outpt time (%) = 0.00181496 (5.72054)
Other time (%) = 0.0163645 (51.5788)
Comm time (%) = 7.17044e-05 (0.998846)
Outpt time (%) = 0.00184941 (25.7624)
Other time (%) = 0.00473416 (65.9471)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0

43
examples/USER/atc/elastic/electron_density.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
# PARAMETERS-----------------------------
variable s equal 1
@ -30,6 +30,7 @@ mass * 12.01
### NOTE ATC: material cnt does not provide all interfaces for charge_density physics and will be treated as null
fix AtC box atc electrostatic-equilibrium CNT.mat
ATC: constructing equilibrium electrostatic coupling with parameter file CNT.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 96.08
ATC: computed mass density : 96.08
@ -119,14 +120,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
0 0 0 -0
1 0.01880908 0 -0
Loop time of 0.018833 on 4 procs for 1 steps with 0 atoms
1 0.0019478798 0 -0
Loop time of 0.00196469 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 2.5034e-06 (0.0132926)
Outpt time (%) = 0.017292 (91.8175)
Other time (%) = 0.00153852 (8.16923)
Comm time (%) = 4.05312e-06 (0.206298)
Outpt time (%) = 0.00036931 (18.7974)
Other time (%) = 0.00159132 (80.9963)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -159,14 +160,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
1 0 0 -0
2 0.11045408 0 -0
Loop time of 0.110485 on 4 procs for 1 steps with 0 atoms
2 0.0016391277 0 -0
Loop time of 0.00165129 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 1.54972e-06 (0.00140265)
Outpt time (%) = 0.00781226 (7.07087)
Other time (%) = 0.102671 (92.9277)
Comm time (%) = 1.19209e-06 (0.0721917)
Outpt time (%) = 0.000236452 (14.3192)
Other time (%) = 0.00141364 (85.6086)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -199,14 +200,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
2 0 0 -0
3 0.10601687 0 -0
Loop time of 0.123864 on 4 procs for 1 steps with 0 atoms
3 0.0016679764 0 -0
Loop time of 0.00168163 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 2.02656e-06 (0.00163611)
Outpt time (%) = 0.0475852 (38.4172)
Other time (%) = 0.0762771 (61.5812)
Comm time (%) = 1.43051e-06 (0.0850672)
Outpt time (%) = 0.000220239 (13.0968)
Other time (%) = 0.00145996 (86.8181)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -242,14 +243,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
3 0 0 -0
4 0.0015778542 0 -0
Loop time of 0.00159025 on 4 procs for 1 steps with 0 atoms
4 0.0016648769 0 -0
Loop time of 0.00167871 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 7.15256e-07 (0.0449775)
Outpt time (%) = 0.00022918 (14.4115)
Other time (%) = 0.00136036 (85.5435)
Comm time (%) = 1.66893e-06 (0.0994177)
Outpt time (%) = 0.000243187 (14.4866)
Other time (%) = 0.00143385 (85.414)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

75
examples/USER/atc/elastic/electrostatic_bending.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style charge
dielectric 1.
@ -111,6 +111,7 @@ Setting atom values ...
# coupling
fix AtC internal atc electrostatic CNT_id.mat
ATC: constructing electrostatic mechanical coupling with parameter file CNT_id.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_id.mat
@ -309,7 +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 100.289 on 4 procs for 500 steps with 846 atoms
Loop time of 35.1964 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
@ -320,11 +321,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.97842e-07
Iterations, force evaluations = 500 1000
Pair time (%) = 9.67277 (9.6449)
Pair time (%) = 7.61761 (21.6432)
Neigh time (%) = 0 (0)
Comm time (%) = 6.21171 (6.19381)
Outpt time (%) = 2.68868 (2.68093)
Other time (%) = 81.7159 (81.4804)
Comm time (%) = 0.696688 (1.97943)
Outpt time (%) = 0.495435 (1.40763)
Other time (%) = 26.3867 (74.9698)
Nlocal: 211.5 ave 216 max 207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -351,7 +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 0.124472 on 4 procs for 1 steps with 846 atoms
Loop time of 0.122442 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -362,11 +363,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.5 2.48921e-07
Iterations, force evaluations = 1 2
Pair time (%) = 0.0223783 (17.9785)
Pair time (%) = 0.0222604 (18.1804)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00169677 (1.36317)
Comm time (%) = 0.00161147 (1.31611)
Outpt time (%) = 0 (0)
Other time (%) = 0.100397 (80.6583)
Other time (%) = 0.0985701 (80.5035)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -455,7 +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 14.1081 on 4 procs for 198 steps with 846 atoms
Loop time of 13.8117 on 4 procs for 198 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -466,11 +467,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.0078125 9.80074e-07
Iterations, force evaluations = 198 409
Pair time (%) = 3.19903 (22.6752)
Pair time (%) = 3.09424 (22.403)
Neigh time (%) = 0 (0)
Comm time (%) = 0.348575 (2.47075)
Outpt time (%) = 0.160979 (1.14104)
Other time (%) = 10.3995 (73.713)
Comm time (%) = 0.317985 (2.30228)
Outpt time (%) = 0.173301 (1.25474)
Other time (%) = 10.2262 (74.04)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -498,7 +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 0.5394 on 4 procs for 2 steps with 846 atoms
Loop time of 0.497581 on 4 procs for 2 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -509,11 +510,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.26666e-06
Iterations, force evaluations = 2 14
Pair time (%) = 0.111926 (20.7502)
Pair time (%) = 0.110527 (22.2128)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0156116 (2.89425)
Outpt time (%) = 0.0084697 (1.57021)
Other time (%) = 0.403392 (74.7853)
Comm time (%) = 0.00821733 (1.65146)
Outpt time (%) = 0.00871897 (1.75227)
Other time (%) = 0.370118 (74.3835)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -610,7 +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 25.365 on 4 procs for 271 steps with 846 atoms
Loop time of 17.2257 on 4 procs for 271 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -621,11 +622,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.38092e-06
Iterations, force evaluations = 271 553
Pair time (%) = 4.51795 (17.8118)
Pair time (%) = 4.07028 (23.6291)
Neigh time (%) = 0 (0)
Comm time (%) = 1.02193 (4.0289)
Outpt time (%) = 0.702078 (2.7679)
Other time (%) = 19.123 (75.3914)
Comm time (%) = 0.294476 (1.70952)
Outpt time (%) = 0.26192 (1.52052)
Other time (%) = 12.599 (73.1408)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -652,7 +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 0.277416 on 4 procs for 1 steps with 846 atoms
Loop time of 0.277707 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -663,11 +664,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.38092e-06
Iterations, force evaluations = 1 7
Pair time (%) = 0.0593559 (21.396)
Pair time (%) = 0.0594426 (21.4048)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00413132 (1.48921)
Comm time (%) = 0.00426239 (1.53485)
Outpt time (%) = 0 (0)
Other time (%) = 0.213929 (77.1148)
Other time (%) = 0.214002 (77.0604)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -737,7 +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 1.007 on 4 procs for 4 steps with 846 atoms
Loop time of 1.26332 on 4 procs for 4 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -748,11 +749,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.01449e-06
Iterations, force evaluations = 4 19
Pair time (%) = 0.155607 (15.4525)
Pair time (%) = 0.146343 (11.5841)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0349094 (3.46666)
Comm time (%) = 0.0507042 (4.01358)
Outpt time (%) = 0 (0)
Other time (%) = 0.816487 (81.0808)
Other time (%) = 1.06627 (84.4024)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -779,7 +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 0.277741 on 4 procs for 1 steps with 846 atoms
Loop time of 0.277097 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -790,11 +791,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.01449e-06
Iterations, force evaluations = 1 7
Pair time (%) = 0.0594354 (21.3995)
Pair time (%) = 0.0593459 (21.417)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00418288 (1.50603)
Comm time (%) = 0.00436586 (1.57557)
Outpt time (%) = 0 (0)
Other time (%) = 0.214123 (77.0944)
Other time (%) = 0.213385 (77.0074)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3

458
examples/USER/atc/elastic/electrostatic_bending_dos.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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 0.00996494 on 4 procs for 0 steps with 846 atoms
Loop time of 1.2219e-05 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 (%) = 0.00996494 (100)
Other time (%) = 1.2219e-05 (100)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -142,6 +142,7 @@ thermo 100
# coupling ............................................................
fix AtC internal atc electrostatic CNT_electrostatic2.mat
ATC: constructing electrostatic mechanical coupling with parameter file CNT_electrostatic2.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 6
ATC: computed mass density : 2.05933
ATC: 1 materials defined from CNT_electrostatic2.mat
@ -233,6 +234,19 @@ variable uZ atom z-f_X[3]
variable rho atom mass*f_AtC[4]
dump CONFIG all custom 100000 electrostatic_bending_dos.dmp id type x y z c_q v_uX v_uY v_uZ v_rho
[pharsalus:46009] *** Process received signal ***
[pharsalus:46011] *** Process received signal ***
[pharsalus:46011] Signal: Segmentation fault (11)
[pharsalus:46011] Signal code: Address not mapped (1)
[pharsalus:46011] Failing at address: (nil)
[pharsalus:46012] *** Process received signal ***
[pharsalus:46012] Signal: Segmentation fault (11)
[pharsalus:46012] Signal code: Address not mapped (1)
[pharsalus:46012] Failing at address: (nil)
[pharsalus:46010] *** Process received signal ***
[pharsalus:46010] Signal: Segmentation fault (11)
[pharsalus:46010] Signal code: Address not mapped (1)
[pharsalus:46010] Failing at address: (nil)
reset_timestep 0
log electrostatic_bending_dos.log
@ -258,375 +272,69 @@ label loop_i
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: WARNING: all initial conditions for displacement have not been defined and the undefined are assumed zero
ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero
ATC: WARNING: all initial conditions for electron_density have not been defined and the undefined are assumed zero
ATC: WARNING: material: [cnt] cannot find electron_flux
ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
Memory usage per processor = 51.8077 Mbytes
Step Q PotEng dx dz FIX[1] FIX[3]
0 0 -6155.851 0 0 2.2200304e-11 0.010686876
10 0 -6155.851 2.7284841e-12 -0.00060946523 5.7770455e-11 0.0091922227
20 0 -6155.851 4.0927262e-12 -0.0011905579 -4.4327736e-13 0.0001153156
30 0 -6155.851 4.5474735e-12 -0.0011946243 2.1081175e-11 1.3099811e-05
40 0 -6155.851 4.5474735e-12 -0.0011946457 2.2032078e-11 6.8020645e-06
50 0 -6155.851 5.4569682e-12 -0.0011947265 2.2896851e-11 6.476084e-06
60 0 -6155.851 7.730705e-12 -0.0011953427 2.2953812e-11 3.5758304e-06
70 0 -6155.851 8.1854523e-12 -0.0011954794 1.9801188e-11 8.3950483e-07
80 0 -6155.851 8.1854523e-12 -0.0011954783 1.8441963e-11 2.9804539e-07
90 0 -6155.851 7.2759576e-12 -0.0011954747 2.1744013e-11 -3.8789192e-08
100 0 -6155.851 7.730705e-12 -0.0011954732 1.9237549e-11 -2.8935894e-09
110 0 -6155.851 7.2759576e-12 -0.0011954716 1.9095805e-11 1.6112378e-09
120 0 -6155.851 8.1854523e-12 -0.0011954714 1.9817977e-11 4.6976383e-09
130 0 -6155.851 7.730705e-12 -0.0011954714 1.7488642e-11 3.2517748e-09
140 0 -6155.851 1.0004442e-11 -0.0011954717 1.5207016e-11 2.7887026e-11
150 0 -6155.851 1.0459189e-11 -0.0011954718 1.7530141e-11 6.6725403e-11
160 0 -6155.851 1.0913936e-11 -0.0011954718 1.7545739e-11 8.9193097e-12
170 0 -6155.851 1.0913936e-11 -0.0011954718 1.7562698e-11 8.2844842e-12
180 0 -6155.851 1.0913936e-11 -0.0011954718 1.7454236e-11 8.3764107e-12
190 0 -6155.851 1.0913936e-11 -0.0011954718 1.7391744e-11 8.3804075e-12
200 0 -6155.851 1.0913936e-11 -0.0011954718 1.7363343e-11 8.2092111e-12
210 0 -6155.851 1.0913936e-11 -0.0011954718 1.7510129e-11 8.3804075e-12
220 0 -6155.851 1.0913936e-11 -0.0011954718 1.7388087e-11 8.3107965e-12
230 0 -6155.851 1.0913936e-11 -0.0011954718 1.7328517e-11 8.3658636e-12
240 0 -6155.851 1.0913936e-11 -0.0011954718 1.7553941e-11 8.2239771e-12
250 0 -6155.851 1.0913936e-11 -0.0011954718 1.7431705e-11 7.9389828e-12
260 0 -6155.851 1.0913936e-11 -0.0011954718 1.7440851e-11 8.2803764e-12
270 0 -6155.851 1.0913936e-11 -0.0011954718 1.7502551e-11 8.4340313e-12
280 0 -6155.851 1.0913936e-11 -0.0011954718 1.7509039e-11 8.2114315e-12
290 0 -6155.851 1.0913936e-11 -0.0011954718 1.7563475e-11 8.2074347e-12
300 0 -6155.851 1.0913936e-11 -0.0011954718 1.7385805e-11 8.4339202e-12
310 0 -6155.851 1.0913936e-11 -0.0011954718 1.7432996e-11 8.3754115e-12
320 0 -6155.851 1.0913936e-11 -0.0011954718 1.7523174e-11 8.472778e-12
330 0 -6155.851 1.0913936e-11 -0.0011954718 1.7343221e-11 8.1784579e-12
340 0 -6155.851 1.0913936e-11 -0.0011954718 1.7426002e-11 8.1481488e-12
350 0 -6155.851 1.0913936e-11 -0.0011954718 1.74698e-11 8.3067997e-12
360 0 -6155.851 1.0913936e-11 -0.0011954718 1.738067e-11 8.5164098e-12
370 0 -6155.851 1.0913936e-11 -0.0011954718 1.753599e-11 8.3784091e-12
380 0 -6155.851 1.0913936e-11 -0.0011954718 1.7339446e-11 8.3465457e-12
390 0 -6155.851 1.0913936e-11 -0.0011954718 1.7437576e-11 8.5182972e-12
400 0 -6155.851 1.0913936e-11 -0.0011954718 1.7300047e-11 8.1350482e-12
410 0 -6155.851 1.0913936e-11 -0.0011954718 1.7222838e-11 8.2779339e-12
420 0 -6155.851 1.0913936e-11 -0.0011954718 1.7421602e-11 8.0918605e-12
430 0 -6155.851 1.0913936e-11 -0.0011954718 1.7416773e-11 8.3816287e-12
440 0 -6155.851 1.0913936e-11 -0.0011954718 1.7347863e-11 8.4523499e-12
450 0 -6155.851 1.0913936e-11 -0.0011954718 1.7408828e-11 8.1795681e-12
460 0 -6155.851 1.0913936e-11 -0.0011954718 1.7534991e-11 8.308576e-12
470 0 -6155.851 1.0913936e-11 -0.0011954718 1.7459565e-11 8.2645002e-12
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 154.975 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-6155.85097822 -6155.8510078 -6155.8510078
Force two-norm initial, final = 0.00144775 6.46495e-12
Force max component initial, final = 0.000150789 6.70891e-13
Final line search alpha, max atom move = 1 6.70891e-13
Iterations, force evaluations = 500 1000
Pair time (%) = 10.2259 (6.59839)
Neigh time (%) = 0 (0)
Comm time (%) = 7.76684 (5.01167)
Outpt time (%) = 0.783488 (0.505557)
Other time (%) = 136.199 (87.8844)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 195.75 ave 261 max 126 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 48199.5 ave 53136 max 41085 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 192798
Ave neighs/atom = 227.894
Neighbor list builds = 0
Dangerous builds = 0
#min_style sd
#min_modify line backtrack
#minimize 0 0 1000 1000
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable Q equal c_Q
variable ux equal ${dx}
variable ux equal 1.0913936421275138855e-11
variable uz equal ${dz}
variable uz equal -0.0011954718283959664404
variable Fx equal f_FIX[1]
variable Fz equal f_FIX[3]
variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.7463575724407931489e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.7463575724407931489e-11*90*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.7463575724407931489e-11*90*90*${Lfree}/3./${ux}
variable EI equal 1.7463575724407931489e-11*90*90*90/3./${ux}
variable EI equal 1.7463575724407931489e-11*90*90*90/3./1.0913936421275138855e-11
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal 388828.44257354736328*${eV2J}*${A2m}
variable EI equal 388828.44257354736328*1.6021764600000000642e-19*${A2m}
variable EI equal 388828.44257354736328*1.6021764600000000642e-19*1.0000000000000000364e-10
print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
>> V -0 0 F 1.7463575724407931489e-11 8.1070705704178180895e-12 u 1.0913936421275138855e-11 -0.0011954718283959664404 Q 0 EI 6.2297177766979946381e-24
next i
jump SELF loop_i
variable b equal ($i-1)*${Vg}/${ng}/${Lz}
variable b equal (2-1)*${Vg}/${ng}/${Lz}
variable b equal (2-1)*0.14999999999999999445/${ng}/${Lz}
variable b equal (2-1)*0.14999999999999999445/3/${Lz}
variable b equal (2-1)*0.14999999999999999445/3/-51103.063299276320322
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
fix_modify AtC fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 $a ${V0}
fix_modify AtC fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 0 ${V0}
fix_modify AtC fix electric_potential all linear 0 0 0 -9.7841492802855238901e-07 0 0 1
ATC: created function : 1 + -9.78415e-07(x-0)+0(y-0)+0(z-0)
min_style cg
min_modify line quadratic
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: WARNING: material: [cnt] cannot find electron_flux
ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
Memory usage per processor = 51.8077 Mbytes
Step Q PotEng dx dz FIX[1] FIX[3]
500 0 -6155.851 0.0003179655 -0.0011954718 1.7463576e-11 8.1070706e-12
510 0 -6155.851 0.0003179655 -0.0011954718 1.7251516e-11 8.5466079e-12
520 0 -6155.851 0.0003179655 -0.0011954718 1.7276357e-11 8.2207574e-12
530 0 -6155.851 0.0003179655 -0.0011954718 1.75636e-11 8.4386942e-12
540 0 -6155.851 0.0003179655 -0.0011954718 1.7522834e-11 8.5189633e-12
550 0 -6155.851 0.0003179655 -0.0011954718 1.7338121e-11 8.1677998e-12
560 0 -6155.851 0.0003179655 -0.0011954718 1.7448248e-11 8.4081631e-12
570 0 -6155.851 0.0003179655 -0.0011954718 1.7392986e-11 8.5064178e-12
580 0 -6155.851 0.0003179655 -0.0011954718 1.7444438e-11 8.5607077e-12
590 0 -6155.851 0.0003179655 -0.0011954718 1.7296425e-11 8.4051655e-12
600 0 -6155.851 0.0003179655 -0.0011954718 1.7447616e-11 8.3621998e-12
610 0 -6155.851 0.0003179655 -0.0011954718 1.7417904e-11 8.3870688e-12
620 0 -6155.851 0.0003179655 -0.0011954718 1.7328212e-11 8.6393115e-12
630 0 -6155.851 0.0003179655 -0.0011954718 1.7411971e-11 8.4993124e-12
640 0 -6155.851 0.0003179655 -0.0011954718 1.7426383e-11 8.6461949e-12
650 0 -6155.851 0.0003179655 -0.0011954718 1.7399009e-11 8.3740792e-12
660 0 -6155.851 0.0003179655 -0.0011954718 1.737387e-11 8.4294793e-12
670 0 -6155.851 0.0003179655 -0.0011954718 1.7378914e-11 8.7023722e-12
680 0 -6155.851 0.0003179655 -0.0011954718 1.734771e-11 8.80096e-12
690 0 -6155.851 0.0003179655 -0.0011954718 1.7320447e-11 8.8147267e-12
700 0 -6155.851 0.0003179655 -0.0011954718 1.7359548e-11 8.7029273e-12
710 0 -6155.851 0.0003179655 -0.0011954718 1.7191474e-11 8.8338226e-12
720 0 -6155.851 0.0003179655 -0.0011954718 1.7362872e-11 8.7141405e-12
730 0 -6155.851 0.0003179655 -0.0011954718 1.7459898e-11 8.5019769e-12
740 0 -6155.851 0.0003179655 -0.0011954718 1.724575e-11 8.7195806e-12
750 0 -6155.851 0.0003179655 -0.0011954718 1.7368686e-11 8.9750429e-12
760 0 -6155.851 0.0003179655 -0.0011954718 1.7282762e-11 8.5165208e-12
770 0 -6155.851 0.0003179655 -0.0011954718 1.7351915e-11 8.6922691e-12
780 0 -6155.851 0.0003179655 -0.0011954718 1.7261335e-11 8.8746788e-12
790 0 -6155.851 0.0003179655 -0.0011954718 1.7332431e-11 8.4021679e-12
800 0 -6155.851 0.0003179655 -0.0011954718 1.7336011e-11 8.6323171e-12
810 0 -6155.851 0.0003179655 -0.0011954718 1.7329544e-11 8.656631e-12
820 0 -6155.851 0.0003179655 -0.0011954718 1.7118616e-11 8.7636565e-12
830 0 -6155.851 0.0003179655 -0.0011954718 1.7304474e-11 8.7291285e-12
840 0 -6155.851 0.0003179655 -0.0011954718 1.7398697e-11 8.7205798e-12
850 0 -6155.851 0.0003179655 -0.0011954718 1.7366813e-11 8.8165031e-12
860 0 -6155.851 0.0003179655 -0.0011954718 1.7268856e-11 8.8138385e-12
870 0 -6155.851 0.0003179655 -0.0011954718 1.7315867e-11 9.0394359e-12
880 0 -6155.851 0.0003179655 -0.0011954718 1.7205706e-11 8.9996899e-12
890 0 -6155.851 0.0003179655 -0.0011954718 1.7218945e-11 9.0571994e-12
900 0 -6155.851 0.0003179655 -0.0011954718 1.7313557e-11 8.9475094e-12
910 0 -6155.851 0.0003179655 -0.0011954718 1.7205095e-11 8.8882235e-12
920 0 -6155.851 0.0003179655 -0.0011954718 1.7258906e-11 8.6174401e-12
930 0 -6155.851 0.0003179655 -0.0011954718 1.7300519e-11 9.1007202e-12
940 0 -6155.851 0.0003179655 -0.0011954718 1.7295516e-11 8.8616892e-12
950 0 -6155.851 0.0003179655 -0.0011954718 1.7298798e-11 8.9259711e-12
960 0 -6155.851 0.0003179655 -0.0011954718 1.7154941e-11 8.7637675e-12
970 0 -6155.851 0.0003179655 -0.0011954718 1.7201674e-11 9.0283336e-12
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 58.7288 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-6155.8510078 -6155.8510078 -6155.8510078
Force two-norm initial, final = 6.46495e-12 6.71492e-12
Force max component initial, final = 6.70891e-13 6.69757e-13
Final line search alpha, max atom move = 1 6.69757e-13
Iterations, force evaluations = 500 1000
Pair time (%) = 7.65567 (13.0356)
Neigh time (%) = 0 (0)
Comm time (%) = 1.17538 (2.00138)
Outpt time (%) = 0.144858 (0.246656)
Other time (%) = 49.7529 (84.7163)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 195.75 ave 261 max 126 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 48199.5 ave 53136 max 41085 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 192798
Ave neighs/atom = 227.894
Neighbor list builds = 0
Dangerous builds = 0
#min_style sd
#min_modify line backtrack
#minimize 0 0 1000 1000
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable Q equal c_Q
variable ux equal ${dx}
variable ux equal 0.0003179654981977364514
variable uz equal ${dz}
variable uz equal -0.0011954718283959664404
variable Fx equal f_FIX[1]
variable Fz equal f_FIX[3]
variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.7359402110228572269e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.7359402110228572269e-11*90*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.7359402110228572269e-11*90*90*${Lfree}/3./${ux}
variable EI equal 1.7359402110228572269e-11*90*90*90/3./${ux}
variable EI equal 1.7359402110228572269e-11*90*90*90/3./0.0003179654981977364514
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal 0.013266642880109728517*${eV2J}*${A2m}
variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*${A2m}
variable EI equal 0.013266642880109728517*1.6021764600000000642e-19*1.0000000000000000364e-10
print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
>> V -9.7841492802855238901e-07 0 F 1.7359402110228572269e-11 9.1016083558770333184e-12 u 0.0003179654981977364514 -0.0011954718283959664404 Q 0 EI 2.125550292573840973e-31
next i
jump SELF loop_i
variable b equal ($i-1)*${Vg}/${ng}/${Lz}
variable b equal (3-1)*${Vg}/${ng}/${Lz}
variable b equal (3-1)*0.14999999999999999445/${ng}/${Lz}
variable b equal (3-1)*0.14999999999999999445/3/${Lz}
variable b equal (3-1)*0.14999999999999999445/3/-51103.063299276320322
fix_modify AtC fix electric_potential all linear 0 0 0 $b 0 $a ${V0} # <<<ALL
fix_modify AtC fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 $a ${V0}
fix_modify AtC fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 0 ${V0}
fix_modify AtC fix electric_potential all linear 0 0 0 -1.956829856057104778e-06 0 0 1
ATC: created function : 1 + -1.95683e-06(x-0)+0(y-0)+0(z-0)
min_style cg
min_modify line quadratic
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: WARNING: material: [cnt] cannot find electron_flux
ATC: WARNING: physics model: [electrostatic], material: [cnt] does not provide all interfaces for <electron_density> physics and will be treated as null
Memory usage per processor = 51.8077 Mbytes
Step Q PotEng dx dz FIX[1] FIX[3]
1000 0 -6155.851 0.00031796548 -0.0011954718 1.7359402e-11 9.1016084e-12
1010 0 -6155.851 0.00031796548 -0.0011954718 1.72647e-11 8.9737107e-12
1020 0 -6155.851 0.00031796548 -0.0011954718 1.7298243e-11 9.3161034e-12
1030 0 -6155.851 0.00031796548 -0.0011954718 1.7292941e-11 8.7504448e-12
1040 0 -6155.851 0.00031796548 -0.0011954718 1.7324222e-11 8.9780405e-12
1050 0 -6155.851 0.00031796548 -0.0011954718 1.7239831e-11 8.8595797e-12
1060 0 -6155.851 0.00031796548 -0.0011954718 1.7318608e-11 8.6920471e-12
1070 0 -6155.851 0.00031796548 -0.0011954718 1.7192938e-11 8.8485885e-12
1080 0 -6155.851 0.00031796548 -0.0011954718 1.7274428e-11 8.8733465e-12
1090 0 -6155.851 0.00031796548 -0.0011954718 1.7129246e-11 9.0292218e-12
1100 0 -6155.851 0.00031796548 -0.0011954718 1.7195401e-11 9.1879837e-12
1110 0 -6155.851 0.00031796548 -0.0011954718 1.7221478e-11 8.9610541e-12
1120 0 -6155.851 0.00031796548 -0.0011954718 1.7302357e-11 9.2608143e-12
1130 0 -6155.851 0.00031796548 -0.0011954718 1.7290416e-11 9.0714103e-12
1140 0 -6155.851 0.00031796548 -0.0011954718 1.7198343e-11 9.21907e-12
1150 0 -6155.851 0.00031796548 -0.0011954718 1.7163059e-11 9.2147401e-12
1160 0 -6155.851 0.00031796548 -0.0011954718 1.7186443e-11 9.0759622e-12
1170 0 -6155.851 0.00031796548 -0.0011954718 1.7350291e-11 9.0307761e-12
1180 0 -6155.851 0.00031796548 -0.0011954718 1.7178033e-11 8.9124264e-12
1190 0 -6155.851 0.00031796548 -0.0011954718 1.7142825e-11 9.4578789e-12
1200 0 -6155.851 0.00031796548 -0.0011954718 1.7238853e-11 8.9984686e-12
1210 0 -6155.851 0.00031796548 -0.0011954718 1.7307909e-11 8.8733465e-12
1220 0 -6155.851 0.00031796548 -0.0011954718 1.7251884e-11 9.2414965e-12
1230 0 -6155.851 0.00031796548 -0.0011954718 1.7304682e-11 9.1451291e-12
1240 0 -6155.851 0.00031796548 -0.0011954718 1.7177992e-11 9.1870955e-12
1250 0 -6155.851 0.00031796548 -0.0011954718 1.7087293e-11 9.1605612e-12
1260 0 -6155.851 0.00031796548 -0.0011954718 1.7135144e-11 9.0688568e-12
1270 0 -6155.851 0.00031796548 -0.0011954718 1.7224919e-11 9.0758512e-12
1280 0 -6155.851 0.00031796548 -0.0011954718 1.7203346e-11 9.1016084e-12
1290 0 -6155.851 0.00031796548 -0.0011954718 1.7203673e-11 9.2676977e-12
1300 0 -6155.851 0.00031796548 -0.0011954718 1.7155246e-11 9.1611163e-12
1310 0 -6155.851 0.00031796548 -0.0011954718 1.7048158e-11 9.2623686e-12
1320 0 -6155.851 0.00031796548 -0.0011954718 1.7049185e-11 9.2745811e-12
1330 0 -6155.851 0.00031796548 -0.0011954718 1.7226918e-11 9.383605e-12
1340 0 -6155.851 0.00031796548 -0.0011954718 1.7146114e-11 9.0593089e-12
1350 0 -6155.851 0.00031796548 -0.0011954718 1.7130807e-11 9.2582608e-12
1360 0 -6155.851 0.00031796548 -0.0011954718 1.7170206e-11 9.4171337e-12
1370 0 -6155.851 0.00031796548 -0.0011954718 1.7139155e-11 9.0635277e-12
1380 0 -6155.851 0.00031796548 -0.0011954718 1.7048789e-11 9.1849861e-12
1390 0 -6155.851 0.00031796548 -0.0011954718 1.7176548e-11 9.2297281e-12
1400 0 -6155.851 0.00031796548 -0.0011954718 1.7135373e-11 9.2431618e-12
1410 0 -6155.851 0.00031796548 -0.0011954718 1.7186665e-11 9.3181018e-12
1420 0 -6155.851 0.00031796548 -0.0011954718 1.7178928e-11 9.4295682e-12
1430 0 -6155.851 0.00031796548 -0.0011954718 1.7148834e-11 9.4859676e-12
1440 0 -6155.851 0.00031796548 -0.0011954718 1.715662e-11 9.3871577e-12
1450 0 -6155.851 0.00031796548 -0.0011954718 1.7190711e-11 9.3713926e-12
1460 0 -6155.851 0.00031796548 -0.0011954718 1.7210958e-11 9.5933261e-12
1470 0 -6155.851 0.00031796548 -0.0011954718 1.7199183e-11 9.4561026e-12
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 76.7522 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
Energy initial, next-to-last, final =
-6155.8510078 -6155.8510078 -6155.8510078
Force two-norm initial, final = 6.71492e-12 6.81183e-12
Force max component initial, final = 6.69757e-13 8.93204e-13
Final line search alpha, max atom move = 1 8.93204e-13
Iterations, force evaluations = 500 1000
Pair time (%) = 8.35572 (10.8866)
Neigh time (%) = 0 (0)
Comm time (%) = 2.23788 (2.91572)
Outpt time (%) = 0.0837539 (0.109123)
Other time (%) = 66.0748 (86.0885)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
Nghost: 195.75 ave 261 max 126 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 48199.5 ave 53136 max 41085 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Total # of neighbors = 192798
Ave neighs/atom = 227.894
Neighbor list builds = 0
Dangerous builds = 0
#min_style sd
#min_modify line backtrack
#minimize 0 0 1000 1000
fix_modify AtC output now
# u = F L^3 / 3 EI --> EI = F L^3 / 3 u
variable Q equal c_Q
variable ux equal ${dx}
variable ux equal 0.0003179654813720844686
variable uz equal ${dz}
variable uz equal -0.0011954718283959664404
variable Fx equal f_FIX[1]
variable Fz equal f_FIX[3]
variable EI equal ${Fx}*${Lfree}*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.714269351471564562e-11*${Lfree}*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.714269351471564562e-11*90*${Lfree}*${Lfree}/3./${ux}
variable EI equal 1.714269351471564562e-11*90*90*${Lfree}/3./${ux}
variable EI equal 1.714269351471564562e-11*90*90*90/3./${ux}
variable EI equal 1.714269351471564562e-11*90*90*90/3./0.0003179654813720844686
variable EI equal ${EI}*${eV2J}*${A2m}
variable EI equal 0.013101027526950992722*${eV2J}*${A2m}
variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*${A2m}
variable EI equal 0.013101027526950992722*1.6021764600000000642e-19*1.0000000000000000364e-10
print ">> V $b $a F ${Fx} ${Fz} u ${ux} ${uz} Q $Q EI ${EI}"
>> V -1.956829856057104778e-06 0 F 1.714269351471564562e-11 9.3715035731634088734e-12 u 0.0003179654813720844686 -0.0011954718283959664404 Q 0 EI 2.0990157905492896479e-31
next i
jump SELF loop_i
[pharsalus:46009] Signal: Segmentation fault (11)
[pharsalus:46009] Signal code: Address not mapped (1)
[pharsalus:46009] Failing at address: (nil)
[pharsalus:46012] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:46012] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
[pharsalus:46012] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
[pharsalus:46012] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
[pharsalus:46012] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
[pharsalus:46011] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:46011] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
[pharsalus:46011] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
[pharsalus:46011] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
[pharsalus:46011] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
[pharsalus:46011] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
[pharsalus:46011] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
[pharsalus:46011] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
[pharsalus:46011] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
[pharsalus:46011] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:46011] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:46011] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:46011] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:46011] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:46011] *** End of error message ***
[pharsalus:46012] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
[pharsalus:46012] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
[pharsalus:46009] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:46009] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
[pharsalus:46009] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
[pharsalus:46012] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
[pharsalus:46009] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
[pharsalus:46009] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
[pharsalus:46009] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
[pharsalus:46009] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
[pharsalus:46009] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
[pharsalus:46010] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:46010] [ 1] ../../../lmp_openmpi(_ZN3ATC12GhostManager12pre_exchangeEv+0x8) [0xaf56de]
[pharsalus:46010] [ 2] ../../../lmp_openmpi(_ZN3ATC10ATC_Method12pre_exchangeEv+0x3f) [0xa7c7d3]
[pharsalus:46010] [ 3] ../../../lmp_openmpi(_ZN3ATC12ATC_Coupling12pre_exchangeEv+0x9) [0xb8df15]
[pharsalus:46010] [ 4] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC22min_setup_pre_exchangeEv+0x1e) [0x68de8e]
[pharsalus:46010] [ 5] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify18setup_pre_exchangeEv+0x67) [0x7c4a67]
[pharsalus:46010] [ 6] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Min5setupEv+0x283) [0x7adae3]
[pharsalus:46009] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
[pharsalus:46009] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:46009] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:46009] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:46009] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:46009] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:46009] *** End of error message ***
[pharsalus:46010] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS8Minimize7commandEiPPc+0x176) [0x7bcf96]
[pharsalus:46010] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
[pharsalus:46010] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:46010] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:46010] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:46010] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:46010] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:46010] *** End of error message ***
[pharsalus:46012] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_8MinimizeEEEvPNS_6LAMMPSEiPPc+0x33) [0x798c83]
[pharsalus:46012] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:46012] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:46012] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:46012] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:46012] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:46012] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 46011 on node pharsalus exited on signal 11 (Segmentation fault).
--------------------------------------------------------------------------

10
examples/USER/atc/elastic/in.bar1d_damped
View File

@ -105,8 +105,12 @@ run 2000
# ATC: CB stiffness: 7.56717 Einstein freq: 0.355649 from Ar_CauchyBorn.mat
# real to metal 1 kcal/mol = 0.04336 eV
variable kCal2eV equal 0.04336
variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<<
variable g equal 0.75*0.355649e3*${kCal2eV}
variable m equal 0.5*39.95
variable fconv equal 1./0.000103643 # NOTE old routine was doing calculations in lammps units, not atc units, so this conversion is necessary for bmark to pass
#variable k equal 1.e-3 # 7.56717*${kCal2eV} NOTE <<<
#variable k equal 0.75*0.355649e3*${kCal2eV}
variable k equal 0.5*39.95*${fconv} # NOTE it was set to above, should have been 2 above, but there was a bug so this value is here for bmark
#variable g equal 0.75*0.355649e3*${kCal2eV}
variable g equal 1.e-3*${fconv} # NOTE it should be above, but there was a bug so this value is here for bmark
variable m equal 2. #0.5*39.95
fix_modify AtC boundary_dynamics damped_harmonic $k $g $m
run 2000

71
examples/USER/atc/elastic/no_atoms.screen
View File

@ -1,8 +1,9 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
ATC: constructing elastic coupling with parameter file Ar_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 1.10041
ATC: computed mass density : 1.10041
@ -22,43 +23,43 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU
0 0
100 0.28801608
200 0.60494804
300 1.9659522
400 5.8900452
500 8.2498631
600 8.6479681
700 10.04323
800 10.456577
900 10.742816
1000 11.104007
1100 11.349205
1200 11.689583
1300 11.902604
1400 12.098199
1500 12.934268
1600 19.349941
1700 22.496211
1800 23.167077
1900 24.027154
2000 24.235364
2100 24.432181
2200 24.628729
2300 25.034703
2400 28.890065
2500 31.916798
2600 33.219873
2700 34.139887
2800 34.52512
2900 34.766055
3000 35.032684
Loop time of 35.0327 on 4 procs for 3000 steps with 0 atoms
100 0.19585419
200 0.39086509
300 0.59599113
400 0.82120609
500 1.0167482
600 1.213465
700 1.4120791
800 1.607903
900 1.8032651
1000 1.9999621
1100 2.19662
1200 2.392972
1300 2.587976
1400 2.7825871
1500 2.977757
1600 3.1720822
1700 3.3665402
1800 3.561393
1900 3.75788
2000 3.9529102
2100 4.1480532
2200 4.3415971
2300 4.5353642
2400 4.729471
2500 4.9241312
2600 5.118058
2700 5.313123
2800 5.506644
2900 5.7003391
3000 5.894887
Loop time of 5.89491 on 4 procs for 3000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0106689 (0.030454)
Outpt time (%) = 0.0495699 (0.141496)
Other time (%) = 34.9725 (99.828)
Comm time (%) = 0.00215024 (0.0364762)
Outpt time (%) = 0.0040859 (0.0693124)
Other time (%) = 5.88867 (99.8942)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

77
examples/USER/atc/elastic/no_atoms_cb.screen
View File

@ -1,14 +1,15 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
ATC: constructing elastic coupling with parameter file Ar_CauchyBorn.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
using face quad!
using face quad!
using face quad!
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
@ -25,43 +26,43 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU
0 0
100 5.373224
200 13.156875
300 17.393315
400 23.759932
500 28.611823
600 36.396029
700 40.553676
800 47.000228
900 51.579739
1000 57.538064
1100 64.053463
1200 71.077067
1300 76.430127
1400 84.956777
1500 88.559395
1600 90.649106
1700 93.449754
1800 95.849976
1900 98.488277
2000 100.78877
2100 102.80799
2200 104.88818
2300 106.89208
2400 108.89542
2500 110.89934
2600 114.3289
2700 116.6514
2800 118.66646
2900 120.66124
3000 122.65321
Loop time of 122.653 on 4 procs for 3000 steps with 0 atoms
100 2.1487799
200 4.1481848
300 7.412642
400 9.6907878
500 11.643677
600 13.599353
700 15.55519
800 17.510581
900 19.459496
1000 21.414392
1100 23.370743
1200 26.28022
1300 28.605597
1400 30.586462
1500 32.5365
1600 34.481518
1700 36.419934
1800 38.358634
1900 40.29752
2000 42.238558
2100 45.087001
2200 47.32252
2300 49.377443
2400 51.324046
2500 53.267819
2600 55.21533
2700 57.160197
2800 59.10475
2900 61.047967
3000 62.992302
Loop time of 62.9923 on 4 procs for 3000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0159223 (0.0129816)
Outpt time (%) = 0.0753418 (0.0614267)
Other time (%) = 122.562 (99.9256)
Comm time (%) = 0.0045175 (0.0071715)
Outpt time (%) = 0.016863 (0.0267699)
Other time (%) = 62.9709 (99.9661)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

71
examples/USER/atc/elastic/no_atoms_cb_linear.screen
View File

@ -1,8 +1,9 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
ATC: constructing elastic coupling with parameter file Ar_CauchyBornLinear.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_CauchyBornLinear.mat
@ -26,43 +27,43 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU
0 0
100 5.2610211
200 8.207129
300 8.399112
400 8.590606
500 8.7906051
600 8.9944639
700 9.2591641
800 9.4823501
900 9.9786441
1000 10.218563
1100 10.442493
1200 10.63588
1300 12.651145
1400 17.621
1500 21.060829
1600 21.253883
1700 21.44572
1800 24.531154
1900 25.631172
2000 26.061068
2100 27.272422
2200 27.740018
2300 28.139088
2400 28.539013
2500 30.439943
2600 30.839081
2700 31.207394
2800 31.400084
2900 31.592798
3000 31.78627
Loop time of 31.7863 on 4 procs for 3000 steps with 0 atoms
100 0.24008894
200 0.43171406
300 0.62260008
400 0.82456493
500 1.0165939
600 1.2080688
700 1.3988841
800 1.5905089
900 1.795099
1000 2.6819959
1100 3.2110519
1200 3.402272
1300 3.593389
1400 3.784076
1500 3.975776
1600 4.1671901
1700 4.3586659
1800 4.5500119
1900 4.740973
2000 4.9328279
2100 5.29406
2200 5.761905
2300 5.9892371
2400 6.1819849
2500 6.3752038
2600 6.567533
2700 6.7595909
2800 6.951714
2900 7.1433411
3000 7.3404701
Loop time of 7.34049 on 4 procs for 3000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0208905 (0.0657218)
Outpt time (%) = 0.0490193 (0.154215)
Other time (%) = 31.7164 (99.7801)
Comm time (%) = 0.0020436 (0.0278402)
Outpt time (%) = 0.0107203 (0.146043)
Other time (%) = 7.32772 (99.8261)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

347
examples/USER/atc/fluids/bar1d_fluids.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -9,156 +9,255 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
288 atoms in group ghost
Lattice spacing in x,y,z = 5.405 5.405 5.405
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
ATC: created nodeset lbc with 1 nodes
ATC: created nodeset rbc with 1 nodes
Setting up run ...
Memory usage per processor = 49.3207 Mbytes
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 1 -1039.357 -1337.438 1073.0916 100 100
400 1.9 -1063.9771 -1362.0581 1073.0916 100 100
600 2.9 -1077.6783 -1375.7593 1073.0916 100 100
800 3.8 -1088.068 -1386.149 1073.0916 100 100
1000 5.8 -1087.7336 -1385.8146 1073.0916 100 100
1200 6.7 -1093.3541 -1391.4351 1073.0916 100 100
1400 8 -1092.143 -1390.224 1073.0916 100 100
1600 8.9 -1092.6395 -1390.7205 1073.0916 100 100
1800 9.9 -1098.4744 -1396.5554 1073.0916 100 100
2000 11 -1096.3326 -1394.4136 1073.0916 100 100
Loop time of 10.7926 on 4 procs for 2000 steps with 1288 atoms
200 1.1 -1039.0541 -1337.1351 1073.0916 100 100
400 2.9 -1063.5946 -1361.6756 1073.0916 100 100
600 3.8 -1074.9626 -1373.0436 1073.0916 100 100
800 4.8 -1081.7626 -1379.8436 1073.0916 100 100
1000 5.8 -1078.0299 -1376.1109 1073.0916 100 100
1200 6.6 -1084.8934 -1382.9744 1073.0916 100 100
1400 7.3 -1082.8007 -1380.8817 1073.0916 100 100
1600 8.1 -1091.2229 -1389.3039 1073.0916 100 100
1800 8.9 -1089.9946 -1388.0756 1073.0916 100 100
2000 9.6 -1090.382 -1388.463 1073.0916 100 100
Loop time of 9.6297 on 4 procs for 2000 steps with 1288 atoms
Pair time (%) = 4.54746 (42.1348)
Neigh time (%) = 1.91457 (17.7396)
Comm time (%) = 1.38715 (12.8527)
Outpt time (%) = 0.00288278 (0.0267106)
Other time (%) = 2.94058 (27.2462)
Pair time (%) = 4.33154 (44.981)
Neigh time (%) = 1.95523 (20.3041)
Comm time (%) = 1.60375 (16.6542)
Outpt time (%) = 0.00281453 (0.0292276)
Other time (%) = 1.73637 (18.0314)
Nlocal: 322 ave 349 max 294 min
Nlocal: 322 ave 348 max 291 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 3287.5 ave 4022 max 2578 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Nghost: 3306 ave 4004 max 2612 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 59447.5 ave 61515 max 57250 min
Histogram: 2 0 0 0 0 0 0 0 0 2
FullNghs: 118895 ave 123082 max 114432 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 59795.5 ave 61368 max 56848 min
Histogram: 1 0 0 0 0 0 0 1 1 1
FullNghs: 119591 ave 122807 max 113769 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 475580
Ave neighs/atom = 369.239
Total # of neighbors = 478364
Ave neighs/atom = 371.401
Neighbor list builds = 200
Dangerous builds = 0
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
Setting up run ...
Memory usage per processor = 56.0218 Mbytes
Memory usage per processor = 25.6115 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -1096.3326 -1394.4136 1073.0916 100 100
100 0.53 -1097.1297 -1393.4516 1075.1972 99.409862 100.23926
200 1 -1096.0757 -1399.305 1075.4399 101.72715 100.33007
300 1.6 -1092.2745 -1395.827 1078.6046 101.83557 100.65429
400 2.1 -1090.7478 -1387.1617 1078.4832 99.440713 100.71601
500 2.6 -1094.2309 -1405.4917 1082.77 104.42152 101.12986
600 3.1 -1092.5375 -1398.2596 1088.0437 102.56341 101.62253
700 3.7 -1092.1714 -1403.4837 1093.2974 104.43883 102.1136
800 4.2 -1088.0883 -1402.5474 1099.5467 105.4945 102.6842
900 4.7 -1096.5611 -1407.2614 1106.6337 104.2335 103.32171
1000 5.2 -1096.0664 -1410.5711 1107.5876 105.50984 103.46933
1100 5.7 -1093.3795 -1398.4056 1109.412 102.32995 103.68648
1200 6.9 -1094.9691 -1405.2381 1110.9358 104.08883 103.87963
1300 8.4 -1099.21 -1406.5076 1109.7276 103.09197 103.85455
1400 9.5 -1096.4599 -1409.163 1112.0859 104.9054 104.11435
1500 15 -1093.8693 -1402.2613 1115.3316 103.45912 104.44504
1600 16 -1099.7654 -1418.4301 1116.8226 106.90538 104.63556
1700 22 -1096.8766 -1410.0213 1122.0201 105.05356 105.12214
1800 26 -1097.6888 -1415.4839 1123.5055 106.61369 105.31222
1900 29 -1091.0457 -1407.4814 1127.847 106.15762 105.73043
2000 29 -1087.88 -1410.9303 1132.576 108.3767 106.17959
Loop time of 29.4659 on 4 procs for 2000 steps with 1288 atoms
0 0 -1090.382 -1388.463 1073.0916 100 100
100 0.44 -1087.5927 -1390.2846 1075.454 101.54684 100.25977
200 0.88 -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 2.7 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902
700 3.1 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686
800 3.6 -1062.4651 -1386.6034 1110.624 108.74168 103.56901
900 4 -1054.767 -1378.04 1119.5121 108.45141 104.35038
1000 4.5 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054
1100 4.9 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222
1200 5.3 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141
1300 5.8 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474
1400 6.2 -1047.5028 -1377.2009 1162.231 110.60686 108.11974
1500 6.7 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288
1600 7.1 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773
1700 7.6 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132
1800 8.1 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393
1900 8.5 -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 8.97422 on 4 procs for 2000 steps with 1288 atoms
Pair time (%) = 5.39338 (18.3038)
Neigh time (%) = 2.56404 (8.7017)
Comm time (%) = 6.58258 (22.3396)
Outpt time (%) = 0.115528 (0.392073)
Other time (%) = 14.8104 (50.2628)
Pair time (%) = 4.15928 (46.347)
Neigh time (%) = 1.84721 (20.5836)
Comm time (%) = 0.584319 (6.51108)
Outpt time (%) = 0.0101258 (0.112832)
Other time (%) = 2.37328 (26.4455)
Nlocal: 322 ave 357 max 288 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost: 3290.75 ave 4029 max 2581 min
Nlocal: 322 ave 342 max 299 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Nghost: 3298.25 ave 4012 max 2561 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 59412.5 ave 63932 max 55464 min
Histogram: 1 0 1 0 0 0 1 0 0 1
FullNghs: 118825 ave 127926 max 110803 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Neighs: 59867 ave 62381 max 58653 min
Histogram: 2 0 1 0 0 0 0 0 0 1
FullNghs: 119734 ave 124715 max 117251 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 475300
Ave neighs/atom = 369.022
Total # of neighbors = 478936
Ave neighs/atom = 371.845
Neighbor list builds = 200
Dangerous builds = 0
Setting up run ...
Memory usage per processor = 56.0218 Mbytes
Memory usage per processor = 25.6115 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
2000 0 -1087.88 -1410.9303 1132.576 108.3767 106.17959
2100 7.9 -1091.2838 -1411.7447 1136.7596 107.50799 106.51412
2200 9.3 -1087.4168 -1410.7195 1140.19 108.46135 106.78813
2300 10 -1083.8716 -1416.0271 1148.7049 111.43128 107.46826
2400 19 -1091.2629 -1419.2548 1154.945 110.0345 107.9667
2500 21 -1085.6579 -1412.5054 1159.6405 109.65056 108.34175
2600 22 -1087.4854 -1415.3304 1163.337 109.98522 108.63701
2700 23 -1085.9108 -1418.0071 1166.5382 111.4114 108.89271
2800 24 -1086.1867 -1409.9525 1170.0101 108.61673 109.17004
2900 26 -1087.6424 -1414.342 1170.7793 109.60095 109.23147
3000 28 -1086.4899 -1406.3424 1168.9883 107.30389 109.08841
3100 33 -1088.2206 -1415.602 1168.5555 109.82968 109.05384
3200 34 -1088.1639 -1405.8117 1167.0205 106.56424 108.93124
3300 35 -1092.1189 -1412.2062 1164.7511 107.38266 108.74997
3400 43 -1089.7001 -1409.1671 1163.2716 107.17456 108.63179
3500 45 -1096.5551 -1411.0879 1159.1282 105.51925 108.30083
3600 45 -1094.65 -1413.2194 1154.2549 106.87345 107.91157
3700 46 -1096.9933 -1406.3656 1150.9523 103.788 107.64778
3800 47 -1091.9401 -1404.356 1147.2503 104.80904 107.35207
3900 47 -1087.998 -1407.1701 1146.0989 107.07564 107.2601
4000 50 -1095.8818 -1411.8326 1144.6278 105.99494 107.1426
4100 54 -1097.5819 -1412.4007 1144.1232 105.61516 107.10229
4200 56 -1098.6452 -1408.5634 1143.4876 103.97114 107.05152
4300 57 -1092.6405 -1406.6538 1140.8735 105.34494 106.84272
4400 58 -1093.7564 -1406.7458 1139.2442 105.00146 106.71258
4500 58 -1095.6025 -1411.6037 1139.2304 106.01182 106.71148
4600 60 -1104.0547 -1417.3245 1140.0447 105.09552 106.77652
4700 69 -1099.1767 -1415.132 1138.1578 105.99644 106.6258
4800 70 -1104.7266 -1421.7194 1137.6765 106.34453 106.58735
4900 71 -1099.3521 -1416.1386 1139.6396 106.27528 106.74416
5000 73 -1102.0311 -1422.1342 1140.1617 107.38796 106.78586
5100 75 -1099.9553 -1423.0918 1142.2784 108.4056 106.95494
5200 80 -1097.3863 -1421.3598 1145.6828 108.68639 107.22687
5300 81 -1094.5474 -1415.4736 1148.3123 107.6641 107.4369
5400 82 -1101.9624 -1416.5216 1148.1412 105.52807 107.42323
5500 83 -1099.6507 -1418.3752 1146.1342 106.92544 107.26292
5600 91 -1085.351 -1412.4144 1149.2494 109.72299 107.51175
5700 92 -1089.1937 -1408.3714 1151.8951 107.0775 107.72308
5800 92 -1098.7444 -1422.1218 1152.7943 108.48641 107.7949
5900 94 -1089.3746 -1412.4578 1153.8446 108.3877 107.8788
6000 1e+02 -1095.5262 -1420.9521 1156.6272 109.17363 108.10106
Loop time of 103.93 on 4 procs for 4000 steps with 1288 atoms
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
Pair time (%) = 12.9055 (12.4175)
Neigh time (%) = 6.4635 (6.21906)
Comm time (%) = 23.7367 (22.839)
Outpt time (%) = 0.16248 (0.156335)
Other time (%) = 60.6623 (58.3681)
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.6116e-11
Nlocal: 322 ave 379 max 280 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Nghost: 3294 ave 4103 max 2559 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 59569 ave 71977 max 55076 min
Histogram: 3 0 0 0 0 0 0 0 0 1
FullNghs: 119138 ave 143935 max 110133 min
Histogram: 3 0 0 0 0 0 0 0 0 1
ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 3.6116e-11
Total # of neighbors = 476552
Ave neighs/atom = 369.994
Neighbor list builds = 400
Dangerous builds = 0
ATC: P0, 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 1.71428e-06
ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06
ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.71428e-06
ATC: P3, 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 1.71428e-06
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: P2, 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 9.10053e-14
ATC: P0, 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 1.59202e-07
ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07
ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 1.59202e-07
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513
ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513
ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513
ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 0.0532513
ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
ATC: P3, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
ATC: P1, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
ATC: P2, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
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 'ATC::ATC_Error'
terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
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:45802] *** Process received signal ***
[pharsalus:45802] Signal: Aborted (6)
[pharsalus:45802] Signal code: (-6)
[pharsalus:45804] *** Process received signal ***
[pharsalus:45804] Signal: Aborted (6)
[pharsalus:45804] Signal code: (-6)
[pharsalus:45803] *** Process received signal ***
[pharsalus:45803] Signal: Aborted (6)
[pharsalus:45803] Signal code: (-6)
ATC::ATC_Error'
[pharsalus:45805] *** Process received signal ***
[pharsalus:45805] Signal: Aborted (6)
[pharsalus:45805] Signal code: (-6)
[pharsalus:45802] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45804] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45804] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45804] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45804] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45804] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45804] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45804] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45804] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
[pharsalus:45804] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
[pharsalus:45804] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
[pharsalus:45804] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
[pharsalus:45804] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
[pharsalus:45804] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:45804] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45804] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45804] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45804] [16] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45804] *** End of error message ***
[pharsalus:45803] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45803] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45803] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45803] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45803] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45803] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45803] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45803] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
[pharsalus:45803] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
[pharsalus:45803] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
[pharsalus:45803] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
[pharsalus:45803] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
[pharsalus:45803] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:45803] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45803] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45803] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45803] [16] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45803] *** End of error message ***
[pharsalus:45802] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45802] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45805] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:45805] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:45805] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:45802] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45805] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:45805] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45805] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45805] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45805] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
[pharsalus:45805] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
[pharsalus:45805] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
[pharsalus:45805] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
[pharsalus:45805] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
[pharsalus:45805] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:45805] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45805] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45805] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45805] [16] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45805] *** End of error message ***
[pharsalus:45802] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:45802] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:45802] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:45802] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x68dbbb]
[pharsalus:45802] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7c4ed6]
[pharsalus:45802] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa53c40]
[pharsalus:45802] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa22c16]
[pharsalus:45802] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x798a23]
[pharsalus:45802] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7964e7]
[pharsalus:45802] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:45802] [14] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:45802] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:45802] [16] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:45802] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 45803 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------

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

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -124,6 +124,7 @@ neigh_modify every 10 check no
# coulombic interactions
fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat
ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 13
ATC: 1 materials defined from Ar_electrostatic.mat
ATC: creating fem_efield extrinsic model
@ -158,4 +159,11 @@ fix_modify ATC mesh create_elementset BOX BOX
## NOTE tag instead of type, what about transition tyme
fix_modify ATC mass_matrix fe
fix_modify ATC internal_element_set FLUID
fix_modify ATC include atomic_charge
fix_modify ATC add_species N type 3
fix_modify ATC add_species P type 4
fix_modify ATC add_species Nt type 5
fix_modify ATC add_species Pt type 6
## CC
fix_modify ATC control concentration N R 0.001 Nt # deletions R
ERROR: Illegal fix_modify command (../fix.cpp:104)

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

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################
@ -69,6 +69,7 @@ neigh_modify every 1 check no
fix WALLS all wall/reflect xlo EDGE xhi EDGE
fix PP all atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP add_species IONS type 1 2 3 4
fix_modify PP fields add species_concentration mass_density charge_density # temperature
@ -81,6 +82,7 @@ fix_modify PP mesh create 10 1 1 BOX f p p
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat
ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Ar_electrostatic.mat
ATC: creating fem_efield extrinsic model
@ -121,4 +123,62 @@ fix_modify ATC mesh create_elementset fluidElts ${Ls} INF -INF INF -INF INF
fix_modify ATC mesh create_elementset fluidElts 4 INF -INF INF -INF INF
ATC: created elementset fluidElts with 32 elements
fix_modify ATC internal_element_set fluidElts
fix_modify ATC mesh output conducting_interfaceMESH full_text binary
fix_modify ATC output volume_integral fluidElts mass_density
fix_modify ATC output volume_integral fluidElts charge_density
# ic/bcs
#fix_modify ATC initial charge_density all 0.
fix_modify ATC initial mass_density all 0.
fix_modify ATC initial electric_potential all 0.
# output
thermo $s
thermo 100
variable cFLUID equal count(FLUID)
compute PAVE P reduce ave x
compute PMIN P reduce min x
compute PMAX P reduce max x
compute NAVE N reduce ave x
compute NMIN N reduce min x
compute NMAX N reduce max x
compute q all property/atom q
compute Q all reduce sum c_q
compute Qf FLUID reduce sum c_q
compute m all property/atom mass
compute M all reduce sum c_m
compute Mf FLUID reduce sum c_m
compute F FLUID reduce sum fx fy fz
thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3]
compute T FLUID temp
thermo_modify temp T
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438)
thermo_modify flush yes
log conducting_interface.log
fix_modify ATC output conducting_interfaceFE $s full_text binary
fix_modify ATC output conducting_interfaceFE 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN
species_concentration : species_concentrationP
species_concentration : species_concentrationN
fix_modify PP output conducting_interfacePP $s full_text binary
fix_modify PP output conducting_interfacePP 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_1
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_2
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_3
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_4
species_concentration : species_concentrationIONS_1
species_concentration : species_concentrationIONS_2
species_concentration : species_concentrationIONS_3
species_concentration : species_concentrationIONS_4
dump X all custom $s conducting_interface.dmp id type x y z q vx vy vz fx fy fz
dump X all custom 100 conducting_interface.dmp id type x y z q vx vy vz fx fy fz
fix_modify ATC fix electric_potential rbc 0.
# stage 1 : active source controlling far-field shielding
fix_modify ATC control charge LAYER conductor ${phiInf}
fix_modify ATC control charge LAYER conductor -1
ERROR: Illegal fix_modify command (../fix.cpp:104)

80
examples/USER/atc/fluids/dielectric_interface.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################
@ -71,6 +71,7 @@ neigh_modify every 1 check no
fix WALLS all wall/reflect xlo EDGE xhi EDGE
fix PP all atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP add_species IONS type 1 2 3 4
fix_modify PP fields add species_concentration mass_density charge_density
@ -83,6 +84,7 @@ fix_modify PP output volume_integral all mass_density
fix_modify PP output volume_integral all charge_density
fix ATC FLUID atc species_electrostatic Ar_electrostatic.mat
ATC: constructing electrostatic species coupling with parameter file Ar_electrostatic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Ar_electrostatic.mat
ATC: creating fem_efield extrinsic model
@ -103,4 +105,80 @@ fix_modify ATC mesh create_elementset fluidElts ${Ls} INF -INF INF -INF INF
fix_modify ATC mesh create_elementset fluidElts 4 INF -INF INF -INF INF
ATC: created elementset fluidElts with 32 elements
fix_modify ATC internal_element_set fluidElts
fix_modify ATC output volume_integral fluidElts mass_density
fix_modify ATC output volume_integral fluidElts charge_density
fix_modify ATC mesh create_nodeset lbc 0 0 -INF INF -INF INF
ATC: created nodeset lbc with 4 nodes
fix_modify ATC mesh create_nodeset rbc $L $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc 20 $L -INF INF -INF INF
fix_modify ATC mesh create_nodeset rbc 20 20 -INF INF -INF INF
ATC: created nodeset rbc with 4 nodes
fix_modify ATC mesh create_nodeset wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_nodeset wall 0 4 0 4 0 4
ATC: created nodeset wall with 12 nodes
fix_modify ATC mesh create_elementset wall 0 ${Ls} 0 4 0 4
fix_modify ATC mesh create_elementset wall 0 4 0 4 0 4
ATC: created elementset wall with 8 elements
#fix_modify ATC mesh create_faceset lbc plane x 0
fix_modify ATC mesh create_faceset surface -INF ${Ls} -INF INF -INF INF
fix_modify ATC mesh create_faceset surface -INF 4 -INF INF -INF INF
ATC: created faceset surface with 4 faces
fix_modify ATC mesh output dielectric_interfaceMESH text binary
# ic/bcs
#fix_modify ATC initial charge_density all 0.
fix_modify ATC initial mass_density all 0.
fix_modify ATC initial electric_potential all 0.
# output
thermo $s
thermo 100
variable cFLUID equal count(FLUID)
compute PAVE P reduce ave x
compute PMIN P reduce min x
compute PMAX P reduce max x
compute NAVE N reduce ave x
compute NMIN N reduce min x
compute NMAX N reduce max x
compute q all property/atom q
compute Q all reduce sum c_q
compute m all property/atom mass
compute M all reduce sum c_m
compute Qf FLUID reduce sum c_q
compute Mf FLUID reduce sum c_m
compute F FLUID reduce sum fx fy fz
thermo_style custom step temp press etotal pe c_Q c_M c_Qf c_Mf c_PMIN c_PAVE c_PMAX c_NMIN c_NAVE c_NMAX c_F[1] c_F[2] c_F[3]
compute T FLUID temp
thermo_modify temp T
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:438)
thermo_modify flush yes
log dielectric_interface.log
fix_modify ATC output dielectric_interfaceFE $s full_text binary
fix_modify ATC output dielectric_interfaceFE 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationP
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationN
species_concentration : species_concentrationP
species_concentration : species_concentrationN
fix_modify PP output dielectric_interfacePP $s full_text binary
fix_modify PP output dielectric_interfacePP 100 full_text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_1
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_2
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_3
NodalAtomicSpeciesConcentration : NodalAtomicSpeciesConcentrationIONS_4
species_concentration : species_concentrationIONS_1
species_concentration : species_concentrationIONS_2
species_concentration : species_concentrationIONS_3
species_concentration : species_concentrationIONS_4
dump X all custom $s dielectric_interface.dmp id type x y z q vx vy vz fx fy fz
dump X all custom 100 dielectric_interface.dmp id type x y z q vx vy vz fx fy fz
fix_modify ATC fix electric_potential rbc 0.
# stage 1 : active source controlling far-field shielding
fix_modify ATC control charge FLUID dielectric ${phiInf} ${perm2} ${depth}
fix_modify ATC control charge FLUID dielectric -1 ${perm2} ${depth}
fix_modify ATC control charge FLUID dielectric -1 2 ${depth}
fix_modify ATC control charge FLUID dielectric -1 2 17.157099999999999795
ERROR: Illegal fix_modify command (../fix.cpp:104)

45
examples/USER/atc/fluids/double_layer.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style full
@ -119,6 +119,7 @@ group ATC_ATOMS type 4 5
27 atoms in group ATC_ATOMS
fix ATC ATC_ATOMS atc species_electrostatic Ar_species_dl.mat
ATC: constructing electrostatic species coupling with parameter file Ar_species_dl.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 5
ATC: 1 materials defined from Ar_species_dl.mat
ATC: creating fem_efield extrinsic model
@ -167,36 +168,36 @@ Setting up run ...
Memory usage per processor = 54.1045 Mbytes
Step E_pair E_mol TotEng Press fluidT
0 -9252.0858 0 -9228.1564 -55763.67 293.65526
100 -9252.3247 0 -9228.0784 -55827.581 307.58592
200 -9251.4752 0 -9227.7891 -55737.506 282.95787
300 -9251.4249 0 -9227.5267 -55707.319 292.28243
400 -9251.418 0 -9227.1803 -55676.42 307.20457
500 -9251.2317 0 -9226.4518 -55626.477 331.04006
600 -9251.0816 0 -9226.0561 -55592.086 341.83069
700 -9250.3998 0 -9226.2318 -55560.989 304.13946
800 -9251.0058 0 -9226.6944 -55690.148 310.44444
900 -9251.0001 0 -9227.2599 -55752.304 285.33992
1000 -9250.9076 0 -9227.1099 -55769.609 287.86493
Loop time of 110.95 on 4 procs for 1000 steps with 1982 atoms
100 -9252.3246 0 -9228.0767 -55827.604 307.65619
200 -9251.4773 0 -9227.8252 -55739.237 281.46665
300 -9251.4162 0 -9227.6021 -55712.377 288.58631
400 -9251.4192 0 -9227.3092 -55688.538 301.59217
500 -9251.3116 0 -9226.6162 -55652.69 327.32164
600 -9251.1532 0 -9226.2326 -55637.593 337.22358
700 -9250.5037 0 -9226.425 -55610.998 300.21653
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 32.2267 on 4 procs for 1000 steps with 1982 atoms
Pair time (%) = 10.3921 (9.36645)
Bond time (%) = 0.000747621 (0.000673836)
Neigh time (%) = 0.0807644 (0.0727935)
Comm time (%) = 7.50919 (6.76808)
Outpt time (%) = 0.527695 (0.475615)
Other time (%) = 92.4396 (83.3164)
Pair time (%) = 6.65709 (20.6571)
Bond time (%) = 0.000525236 (0.00162982)
Neigh time (%) = 0.0401824 (0.124687)
Comm time (%) = 0.252991 (0.785034)
Outpt time (%) = 0.0763716 (0.236982)
Other time (%) = 25.1996 (78.1946)
Nlocal: 495.5 ave 976 max 63 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost: 916.5 ave 1083 max 778 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Neighs: 132325 ave 269946 max 8208 min
Neighs: 132292 ave 269908 max 8168 min
Histogram: 2 0 0 0 0 0 0 0 1 1
FullNghs: 219343 ave 455925 max 9588 min
FullNghs: 219310 ave 455907 max 9552 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Total # of neighbors = 877372
Ave neighs/atom = 442.67
Total # of neighbors = 877238
Ave neighs/atom = 442.602
Ave special neighs/atom = 0
Neighbor list builds = 4
Dangerous builds = 0

48
examples/USER/atc/fluids/liquid_electrostatic.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style full
########### BEGIN PARAMETERS ####################################
@ -52,6 +52,7 @@ unfix NVT
# ------------- Post processing ---------------------------------
fix PP all atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP fields add mass_density charge_density electric_potential velocity
#fix_modify PP mesh create 50 1 1 BOX f p p
@ -63,6 +64,7 @@ fix_modify PP atom_element_map eulerian 1
# ------------- Coupling ----------------------------------------
fix AtC all atc species_electrostatic Ar_species.mat
ATC: constructing electrostatic species coupling with parameter file Ar_species.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Ar_species.mat
ATC: creating fem_efield extrinsic model
@ -108,34 +110,34 @@ Setting up run ...
Memory usage per processor = 63.7188 Mbytes
Step CPU TotEng KinEng
0 0 35.202587 65.819079
100 0.24399519 36.014336 73.434063
200 0.48565197 40.073896 87.17957
300 0.72934318 47.116113 101.60024
400 1.039428 56.306233 113.20696
500 1.2882581 67.3682 120.18094
600 1.5421622 79.678922 137.95847
700 1.8119881 93.406523 150.38695
800 2.0993671 107.30758 169.35003
Loop time of 2.0994 on 4 procs for 800 steps with 192 atoms
100 0.12559009 35.132776 72.573174
200 0.24848509 37.926061 85.105883
300 0.37141109 43.306749 97.61592
400 0.49257302 50.460579 107.44276
500 0.61500621 58.987352 111.76417
600 0.73902512 68.996097 125.58655
700 0.86429 79.481129 137.54934
800 0.99429512 89.704034 154.18784
Loop time of 0.994333 on 4 procs for 800 steps with 192 atoms
Pair time (%) = 0.0760665 (3.62325)
Bond time (%) = 0.000117838 (0.00561295)
Neigh time (%) = 0.0679175 (3.23509)
Comm time (%) = 0.0478712 (2.28023)
Outpt time (%) = 0.00402987 (0.191953)
Other time (%) = 1.9034 (90.6639)
Pair time (%) = 0.0697992 (7.0197)
Bond time (%) = 0.000118732 (0.0119409)
Neigh time (%) = 0.0668936 (6.72749)
Comm time (%) = 0.0454406 (4.56995)
Outpt time (%) = 0.0037877 (0.380928)
Other time (%) = 0.808293 (81.29)
Nlocal: 48 ave 76 max 34 min
Histogram: 2 0 1 0 0 0 0 0 0 1
Nghost: 515 ave 660 max 337 min
Nlocal: 48 ave 73 max 35 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Nghost: 505 ave 641 max 343 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 1680.25 ave 3128 max 827 min
Neighs: 1650.75 ave 2905 max 855 min
Histogram: 1 0 2 0 0 0 0 0 0 1
FullNghs: 3360.5 ave 6244 max 1660 min
FullNghs: 3301.5 ave 5798 max 1724 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Total # of neighbors = 13442
Ave neighs/atom = 70.0104
Total # of neighbors = 13206
Ave neighs/atom = 68.7812
Ave special neighs/atom = 0
Neighbor list builds = 80
Dangerous builds = 0

51
examples/USER/atc/fluids/opp_force.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable E equal 20.0
variable nx equal 16
@ -47,6 +47,7 @@ neighbor 2. bin
###########################################################################
fix ATC real atc species_electrostatic Ar_species.mat
ATC: constructing electrostatic species coupling with parameter file Ar_species.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: material units real do not match lammps
ATC: 1 materials defined from Ar_species.mat
@ -110,36 +111,36 @@ Setting up run ...
Memory usage per processor = 50.4595 Mbytes
Step TotEng Temp Press PotEng Fn Fp
0 13699.992 0 12453927 13699.992 880.49388 -880.49388
100 20040.817 16252.426 16202859 18832.862 423.97919 -423.97919
200 20169.984 13829.994 16359769 19142.076 -1134.6292 1134.6292
300 15287.67 9016.4656 13166399 14617.525 468.63207 -468.63207
400 20617.507 12729.152 16757508 19671.418 -1247.489 1247.489
500 17500.547 14981.89 14448672 16387.025 -214.58965 214.58965
600 16365.011 13836.901 13712389 15336.589 933.06997 -933.06997
700 21830.838 6644.0674 17834210 21337.021 -591.66886 591.66886
800 16617.582 10242.991 14041573 15856.276 203.78451 -203.78451
900 17427.331 10454.594 14592379 16650.298 -1704.6656 1704.6656
1000 19974.392 10682.026 16367773 19180.455 -1384.2794 1384.2794
Loop time of 34.9835 on 4 procs for 1000 steps with 576 atoms
100 18516.206 19920.46 14980264 17035.627 -29.468216 29.468216
200 18590.499 18996.496 15042503 17178.592 74.632418 -74.632418
300 16986.906 22207.446 13773775 15336.347 213.36855 -213.36855
400 17031.316 20483.897 13881842 15508.858 -1030.06 1030.06
500 18393.547 13569.054 15141293 17385.033 -881.32991 881.32991
600 17629.245 22129.326 14228700 15984.492 297.77405 -297.77405
700 17374.698 17398.728 14252085 16081.545 -1458.7112 1458.7112
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 3.63361 on 4 procs for 1000 steps with 576 atoms
Pair time (%) = 2.17131 (6.20667)
Bond time (%) = 0.0027945 (0.00798806)
Neigh time (%) = 0.0782308 (0.223622)
Comm time (%) = 3.05527 (8.73344)
Outpt time (%) = 0.0930898 (0.266096)
Other time (%) = 29.5828 (84.5622)
Pair time (%) = 1.38237 (38.0439)
Bond time (%) = 0.000235617 (0.00648437)
Neigh time (%) = 0.0341454 (0.939708)
Comm time (%) = 0.147869 (4.06947)
Outpt time (%) = 0.0093652 (0.257738)
Other time (%) = 2.05963 (56.6827)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 3177 ave 3258 max 3096 min
Nghost: 3096 ave 3096 max 3096 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 30906 ave 31490 max 30319 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 30681 ave 31973 max 29028 min
Histogram: 1 0 0 1 0 0 0 0 0 2
FullNghs: 61362 ave 63684 max 59040 min
FullNghs: 61812 ave 62964 max 60660 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 245448
Ave neighs/atom = 426.125
Total # of neighbors = 247248
Ave neighs/atom = 429.25
Ave special neighs/atom = 0
Neighbor list builds = 12
Neighbor list builds = 7
Dangerous builds = 0

63
examples/USER/atc/fluids/poisson.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
variable E equal 20.0
variable nx equal 32
@ -28,6 +28,7 @@ Setting atom values ...
###########################################################################
fix ATC real atc species_electrostatic Ar_species.mat
ATC: constructing electrostatic species coupling with parameter file Ar_species.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: material units real do not match lammps
ATC: 1 materials defined from Ar_species.mat
@ -77,14 +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 0.260963 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00830519 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.0105038 (4.025)
Bond time (%) = 1.07288e-06 (0.000411124)
Pair time (%) = 0.00297707 (35.8459)
Bond time (%) = 2.38419e-07 (0.00287072)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00655341 (2.51124)
Outpt time (%) = 0.0322342 (12.352)
Other time (%) = 0.211671 (81.1114)
Comm time (%) = 0.000398695 (4.80056)
Outpt time (%) = 0.00104666 (12.6024)
Other time (%) = 0.00388253 (46.7482)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -121,14 +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 0.254081 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00797027 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.0104072 (4.09602)
Bond time (%) = 1.07288e-06 (0.00042226)
Pair time (%) = 0.00295955 (37.1323)
Bond time (%) = 2.98023e-07 (0.00373918)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0206404 (8.12356)
Outpt time (%) = 0.0137355 (5.40596)
Other time (%) = 0.209297 (82.374)
Comm time (%) = 0.000350654 (4.39952)
Outpt time (%) = 0.000887036 (11.1293)
Other time (%) = 0.00377274 (47.3351)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -156,14 +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 0.0918587 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00816 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.013284 (14.4614)
Bond time (%) = 1.01328e-06 (0.00110308)
Pair time (%) = 0.00294703 (36.1156)
Bond time (%) = 5.36442e-07 (0.00657405)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000460505 (0.501319)
Outpt time (%) = 0.017328 (18.8638)
Other time (%) = 0.0607851 (66.1724)
Comm time (%) = 0.000403166 (4.94076)
Outpt time (%) = 0.00085324 (10.4564)
Other time (%) = 0.00395602 (48.4807)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -193,14 +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 0.0331933 on 4 procs for 1 steps with 576 atoms
Loop time of 0.0081799 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.0132439 (39.8992)
Bond time (%) = 7.15256e-07 (0.00215482)
Pair time (%) = 0.00293809 (35.9184)
Bond time (%) = 2.38419e-07 (0.00291469)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000455439 (1.37208)
Outpt time (%) = 0.00104851 (3.15879)
Other time (%) = 0.0184448 (55.5678)
Comm time (%) = 0.000377715 (4.61759)
Outpt time (%) = 0.000873506 (10.6787)
Other time (%) = 0.00399035 (48.7824)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -232,14 +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 0.158969 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00845003 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00292653 (1.84094)
Bond time (%) = 2.98023e-07 (0.000187472)
Pair time (%) = 0.00297916 (35.2562)
Bond time (%) = 5.36442e-07 (0.0063484)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000340283 (0.214056)
Outpt time (%) = 0.012237 (7.69773)
Other time (%) = 0.143465 (90.2471)
Comm time (%) = 0.000409603 (4.84736)
Outpt time (%) = 0.000993252 (11.7544)
Other time (%) = 0.00406748 (48.1357)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0

71
examples/USER/atc/fluids/shear_flow.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -9,6 +9,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
288 atoms in group ghost
Lattice spacing in x,y,z = 5.405 5.405 5.405
ATC: constructing viscous/shear coupling with parameter file Ar_viscosity.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Ar_viscosity.mat
ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
@ -18,47 +19,47 @@ ATC: constructing viscous/shear coupling with parameter file Ar_viscosity.mat
Setting up run ...
ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero
Memory usage per processor = 52.4731 Mbytes
Memory usage per processor = 22.1391 Mbytes
Step CPU TotEng PotEng Temp
0 0 -1119.8507 -1407.9617 96.655262
100 3.7 -1119.8301 -1407.8272 96.617051
200 11 -1119.8009 -1400.4751 94.160366
300 16 -1119.7239 -1410.8865 97.679021
400 24 -1119.6576 -1408.2534 96.817907
500 28 -1119.6516 -1408.5682 96.925527
600 38 -1119.6329 -1408.6306 96.95274
700 39 -1119.5365 -1418.9199 100.43692
800 41 -1119.4382 -1415.3432 99.270023
900 51 -1119.2739 -1417.3965 100.01394
1000 58 -1119.1165 -1413.6775 98.8191
1100 62 -1118.9778 -1411.4417 98.115594
1200 64 -1118.8576 -1421.8226 101.63848
1300 68 -1118.7582 -1420.5024 101.22893
1400 75 -1118.6322 -1425.0437 102.7947
1500 77 -1118.5021 -1425.0965 102.85606
1600 86 -1118.4008 -1423.1023 102.22105
1700 88 -1118.2811 -1423.5625 102.41555
1800 98 -1118.1439 -1423.4533 102.42497
1900 99 -1118.0284 -1426.7201 103.55967
2000 1.1e+02 -1117.8763 -1428.701 104.27524
Loop time of 107.637 on 4 procs for 2000 steps with 1288 atoms
100 0.45 -1119.83 -1407.8271 96.617057
200 0.91 -1119.801 -1400.4751 94.160328
300 1.4 -1119.7243 -1410.8861 97.67875
400 2.8 -1119.6585 -1408.2541 96.817832
500 3.5 -1119.6526 -1408.5674 96.92494
600 4 -1119.6342 -1408.633 96.953119
700 4.5 -1119.5363 -1418.9222 100.43776
800 5 -1119.436 -1415.3458 99.271609
900 6 -1119.2691 -1417.3977 100.01597
1000 6.4 -1119.1088 -1413.6621 98.816536
1100 6.9 -1118.9641 -1411.446 98.121631
1200 7.4 -1118.8394 -1421.816 101.64237
1300 7.9 -1118.7366 -1420.5197 101.242
1400 8.4 -1118.6053 -1425.0807 102.81614
1500 8.8 -1118.4749 -1425.0429 102.84719
1600 9.3 -1118.3705 -1423.1478 102.24647
1700 9.8 -1118.2462 -1423.617 102.44557
1800 10 -1118.1114 -1423.039 102.29689
1900 11 -1117.9924 -1426.4671 103.48688
2000 11 -1117.8331 -1428.4478 104.20478
Loop time of 11.2877 on 4 procs for 2000 steps with 1288 atoms
Pair time (%) = 6.68767 (6.21315)
Neigh time (%) = 4.49477 (4.17585)
Comm time (%) = 24.6344 (22.8864)
Outpt time (%) = 0.123942 (0.115148)
Other time (%) = 71.6966 (66.6094)
Pair time (%) = 4.29776 (38.0746)
Neigh time (%) = 1.9212 (17.0203)
Comm time (%) = 2.09242 (18.5371)
Outpt time (%) = 0.00724876 (0.0642181)
Other time (%) = 2.9691 (26.3038)
Nlocal: 322 ave 346 max 306 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 3368.25 ave 4149 max 2571 min
Nlocal: 322 ave 345 max 307 min
Histogram: 1 1 0 1 0 0 0 0 0 1
Nghost: 3366.75 ave 4147 max 2571 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs: 60300.2 ave 74700 max 48490 min
Neighs: 60292 ave 74500 max 48658 min
Histogram: 2 0 0 0 0 0 0 1 0 1
FullNghs: 120600 ave 149448 max 96908 min
FullNghs: 120584 ave 149012 max 97293 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Total # of neighbors = 482402
Ave neighs/atom = 374.536
Total # of neighbors = 482336
Ave neighs/atom = 374.484
Neighbor list builds = 200
Dangerous builds = 0

11
examples/USER/atc/fluids/shear_no_atoms.screen
View File

@ -1,9 +1,10 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
Lattice spacing in x,y,z = 0.904527 0.904527 0.904527
ATC: constructing viscous/shear coupling with parameter file Ar_visc_no_atoms.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 215.93
ATC: WARNING: material units real do not match lammps
@ -68,13 +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 37.3637 on 4 procs for 5000 steps with 0 atoms
Loop time of 7.59518 on 4 procs for 5000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0146993 (0.039341)
Outpt time (%) = 0.24752 (0.662459)
Other time (%) = 37.1015 (99.2982)
Comm time (%) = 0.0109366 (0.143994)
Outpt time (%) = 0.0142687 (0.187865)
Other time (%) = 7.56998 (99.6681)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

243
examples/USER/atc/hardy/consistency.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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 0.0612388 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00702637 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 (%) = 0.0362611 (59.2127)
Pair time (%) = 0.00631368 (89.8569)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00659382 (10.7674)
Comm time (%) = 0.000439346 (6.25281)
Outpt time (%) = 0 (0)
Other time (%) = 0.0183838 (30.0199)
Other time (%) = 0.000273347 (3.8903)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -64,6 +64,7 @@ Dangerous builds = 0
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create $E 1 1 mdRegion f p p
fix_modify AtC mesh create 8 1 1 mdRegion f p p
@ -89,17 +90,17 @@ timestep 0.0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.036861 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0233002 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00230974 (6.26608)
Pair time (%) = 0.00231779 (9.94751)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000133157 (0.36124)
Outpt time (%) = 0.000100911 (0.27376)
Other time (%) = 0.0343172 (93.0989)
Comm time (%) = 0.000283718 (1.21767)
Outpt time (%) = 0.000103652 (0.444857)
Other time (%) = 0.020595 (88.39)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -127,11 +128,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.587526 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00737792 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -142,11 +143,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.98234e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.113327 (19.2888)
Pair time (%) = 0.00662678 (89.8191)
Neigh time (%) = 0 (0)
Comm time (%) = 0.244407 (41.5993)
Comm time (%) = 0.000411451 (5.57678)
Outpt time (%) = 0 (0)
Other time (%) = 0.229793 (39.1119)
Other time (%) = 0.000339687 (4.6041)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -165,17 +166,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.500844 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0270117 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0300949 (6.00884)
Pair time (%) = 0.00238228 (8.81943)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0840541 (16.7825)
Outpt time (%) = 0.06286 (12.5508)
Other time (%) = 0.323835 (64.6579)
Comm time (%) = 0.000152051 (0.56291)
Outpt time (%) = 0.000537992 (1.9917)
Other time (%) = 0.0239394 (88.626)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -199,11 +200,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.402513 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00779957 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -214,11 +215,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.59136e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0815714 (20.2655)
Pair time (%) = 0.00691861 (88.7051)
Neigh time (%) = 0 (0)
Comm time (%) = 0.140636 (34.9394)
Comm time (%) = 0.000525951 (6.74334)
Outpt time (%) = 0 (0)
Other time (%) = 0.180306 (44.7951)
Other time (%) = 0.000355005 (4.5516)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -237,17 +238,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.375042 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0264152 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0312517 (8.33286)
Pair time (%) = 0.00239342 (9.06078)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0539653 (14.3892)
Outpt time (%) = 0.0545159 (14.536)
Other time (%) = 0.235309 (62.742)
Comm time (%) = 0.000133872 (0.506799)
Outpt time (%) = 0.000559568 (2.11836)
Other time (%) = 0.0233284 (88.3141)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -271,11 +272,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.017836 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0174702 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -286,11 +287,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.37209e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0168754 (94.614)
Pair time (%) = 0.00918466 (52.5732)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000489414 (2.74396)
Comm time (%) = 0.00793743 (45.434)
Outpt time (%) = 0 (0)
Other time (%) = 0.000471234 (2.64204)
Other time (%) = 0.000348151 (1.99282)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -309,17 +310,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.359948 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0306931 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.023981 (6.66237)
Pair time (%) = 0.00241673 (7.87387)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0458988 (12.7515)
Outpt time (%) = 0.0396805 (11.024)
Other time (%) = 0.250387 (69.5621)
Comm time (%) = 0.00014931 (0.486461)
Outpt time (%) = 0.000558734 (1.82039)
Other time (%) = 0.0275683 (89.8193)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -343,11 +344,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.0175145 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00740051 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -358,11 +359,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.66235e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0141963 (81.0543)
Pair time (%) = 0.00672734 (90.9037)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000411749 (2.3509)
Comm time (%) = 0.000369608 (4.99436)
Outpt time (%) = 0 (0)
Other time (%) = 0.0029065 (16.5948)
Other time (%) = 0.000303566 (4.10197)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -381,17 +382,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.450115 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0298197 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0389773 (8.65942)
Pair time (%) = 0.00230974 (7.74568)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0733666 (16.2995)
Outpt time (%) = 0.057173 (12.7019)
Other time (%) = 0.280598 (62.3392)
Comm time (%) = 0.000127435 (0.42735)
Outpt time (%) = 0.000543535 (1.82274)
Other time (%) = 0.026839 (90.0042)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -415,11 +416,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.449937 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00749213 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -430,11 +431,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.31436e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.104361 (23.1945)
Pair time (%) = 0.00674182 (89.9854)
Neigh time (%) = 0 (0)
Comm time (%) = 0.188499 (41.8945)
Comm time (%) = 0.000442088 (5.9007)
Outpt time (%) = 0 (0)
Other time (%) = 0.157078 (34.911)
Other time (%) = 0.000308216 (4.11386)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -453,17 +454,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.307091 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0287906 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0184542 (6.00937)
Pair time (%) = 0.00231099 (8.0269)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0285818 (9.30729)
Outpt time (%) = 0.039631 (12.9053)
Other time (%) = 0.220424 (71.778)
Comm time (%) = 0.000124693 (0.433103)
Outpt time (%) = 0.000560999 (1.94855)
Other time (%) = 0.0257939 (89.5915)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -487,11 +488,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.00754917 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00723547 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -502,11 +503,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.52208e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00676924 (89.6687)
Pair time (%) = 0.00668997 (92.4607)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00040102 (5.31211)
Comm time (%) = 0.000278592 (3.85037)
Outpt time (%) = 0 (0)
Other time (%) = 0.000378907 (5.01919)
Other time (%) = 0.00026691 (3.68891)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -525,17 +526,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.280009 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0302983 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0315212 (11.2572)
Pair time (%) = 0.00238705 (7.87849)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0258814 (9.24305)
Outpt time (%) = 0.0120553 (4.30532)
Other time (%) = 0.210551 (75.1944)
Comm time (%) = 0.000189543 (0.625589)
Outpt time (%) = 0.00054127 (1.78647)
Other time (%) = 0.0271804 (89.7095)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -559,11 +560,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.20262 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00716096 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -574,11 +575,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.54584e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0793063 (39.1404)
Pair time (%) = 0.00665861 (92.9849)
Neigh time (%) = 0 (0)
Comm time (%) = 0.062916 (31.0512)
Comm time (%) = 0.000261843 (3.65654)
Outpt time (%) = 0 (0)
Other time (%) = 0.0603979 (29.8084)
Other time (%) = 0.000240505 (3.35855)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -597,17 +598,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.163192 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0295026 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0239644 (14.6848)
Pair time (%) = 0.00231427 (7.84428)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0332344 (20.3652)
Outpt time (%) = 0.000598073 (0.366484)
Other time (%) = 0.105395 (64.5835)
Comm time (%) = 0.000127256 (0.431338)
Outpt time (%) = 0.000540674 (1.83263)
Other time (%) = 0.0265204 (89.8918)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -631,11 +632,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.250275 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00729674 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -646,11 +647,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.39728e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.089587 (35.7955)
Pair time (%) = 0.00673616 (92.3174)
Neigh time (%) = 0 (0)
Comm time (%) = 0.111741 (44.6472)
Comm time (%) = 0.000291467 (3.99448)
Outpt time (%) = 0 (0)
Other time (%) = 0.0489472 (19.5574)
Other time (%) = 0.000269115 (3.68815)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -669,17 +670,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.283027 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0300701 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0023123 (0.816991)
Pair time (%) = 0.00231802 (7.70874)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000139952 (0.0494482)
Outpt time (%) = 0.039601 (13.992)
Other time (%) = 0.240974 (85.1416)
Comm time (%) = 0.000133276 (0.443218)
Outpt time (%) = 0.000504851 (1.67892)
Other time (%) = 0.0271139 (90.1691)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -703,11 +704,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.437147 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00723267 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -718,11 +719,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.13116e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0894799 (20.4691)
Pair time (%) = 0.00670701 (92.7322)
Neigh time (%) = 0 (0)
Comm time (%) = 0.162141 (37.0906)
Comm time (%) = 0.000286102 (3.9557)
Outpt time (%) = 0 (0)
Other time (%) = 0.185526 (42.4403)
Other time (%) = 0.000239551 (3.31207)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -741,17 +742,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.0860269 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.029793 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00462395 (5.375)
Pair time (%) = 0.00234395 (7.86747)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0131851 (15.3268)
Outpt time (%) = 0.0006001 (0.697572)
Other time (%) = 0.0676177 (78.6007)
Comm time (%) = 0.000127017 (0.426334)
Outpt time (%) = 0.000502229 (1.68573)
Other time (%) = 0.0268198 (90.0205)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -775,11 +776,11 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7835 Mbytes
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 0.00747728 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00742555 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -790,11 +791,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.77318e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00672746 (89.9719)
Pair time (%) = 0.00676149 (91.0572)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000367939 (4.92076)
Comm time (%) = 0.000382602 (5.15251)
Outpt time (%) = 0 (0)
Other time (%) = 0.000381887 (5.1073)
Other time (%) = 0.000281453 (3.79034)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -813,17 +814,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 22.7915 Mbytes
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 0.407448 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0303462 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.0466059 (11.4385)
Pair time (%) = 0.00235575 (7.76294)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0559623 (13.7348)
Outpt time (%) = 0.0544453 (13.3625)
Other time (%) = 0.250434 (61.4641)
Comm time (%) = 0.00017184 (0.566267)
Outpt time (%) = 0.000523746 (1.72591)
Other time (%) = 0.0272948 (89.9449)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

722
examples/USER/atc/hardy/eam_kernel_convergence.screen
View File

File diff suppressed because it is too large Load Diff

25
examples/USER/atc/hardy/eam_unistrain_cell.screen
View File

@ -1,10 +1,11 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
Created 4896 atoms
4608 atoms in group internal
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
Setting up run ...
@ -14,13 +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 0.210032 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00486255 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0401667 (19.1241)
Pair time (%) = 0.00441444 (90.7845)
Neigh time (%) = 0 (0)
Comm time (%) = 0.099825 (47.5285)
Outpt time (%) = 0.0599867 (28.5608)
Other time (%) = 0.0100535 (4.78663)
Comm time (%) = 0.000329494 (6.77617)
Outpt time (%) = 6.47902e-05 (1.33243)
Other time (%) = 5.3823e-05 (1.10689)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -40,22 +41,20 @@ Displacing atoms ...
ATC: output custom names:
Setting up run ...
ATC: kernel matrix bandwidth 1005
ATC: Warning: Using native lammps partitioning
ATC: computing bond matrix ..........done
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
ATC: kernel matrix bandwidth 1005
ATC: Warning: Using native lammps partitioning
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.306944 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0539712 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0369428 (12.0357)
Pair time (%) = 0.00456005 (8.44905)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0419495 (13.6668)
Outpt time (%) = 0.000748515 (0.243861)
Other time (%) = 0.227303 (74.0536)
Comm time (%) = 0.000343502 (0.636454)
Outpt time (%) = 0.000622272 (1.15297)
Other time (%) = 0.0484453 (89.7615)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

23
examples/USER/atc/hardy/eam_unistrain_mesh.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
log eam_unistrain_mesh
units metal
atom_style atomic
@ -33,6 +33,7 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
# fix_modify AtC atom_element_map eulerian 1
fix_modify AtC fields none
@ -53,13 +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 0.00487894 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00506258 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00441378 (90.4661)
Pair time (%) = 0.00451952 (89.2731)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000346899 (7.11013)
Outpt time (%) = 5.80549e-05 (1.18991)
Other time (%) = 6.02007e-05 (1.23389)
Comm time (%) = 0.000392973 (7.76232)
Outpt time (%) = 6.66976e-05 (1.31746)
Other time (%) = 8.33869e-05 (1.64712)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -87,13 +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 0.382469 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0604315 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0254062 (6.64269)
Pair time (%) = 0.00473583 (7.83668)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0194529 (5.08613)
Outpt time (%) = 0.0317523 (8.30192)
Other time (%) = 0.305858 (79.9693)
Comm time (%) = 0.000427365 (0.707189)
Outpt time (%) = 0.000815749 (1.34987)
Other time (%) = 0.0544526 (90.1063)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

25
examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
View File

@ -1,10 +1,11 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
Created 4896 atoms
4608 atoms in group internal
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
Setting up run ...
@ -13,13 +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 0.22 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00503868 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0452225 (20.5557)
Pair time (%) = 0.00448877 (89.0862)
Neigh time (%) = 0 (0)
Comm time (%) = 0.107069 (48.6676)
Outpt time (%) = 0.0576439 (26.2018)
Other time (%) = 0.0100647 (4.57488)
Comm time (%) = 0.000422835 (8.39179)
Outpt time (%) = 5.97835e-05 (1.18649)
Other time (%) = 6.72936e-05 (1.33554)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -39,20 +40,18 @@ Displacing atoms ...
ATC: output custom names:
Setting up run ...
ATC: kernel matrix bandwidth 1005
ATC: computing bond matrix ..........done
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
ATC: kernel matrix bandwidth 1005
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.224722 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0590639 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00557947 (2.48283)
Pair time (%) = 0.0045597 (7.71994)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00455528 (2.02708)
Outpt time (%) = 0.000734568 (0.326878)
Other time (%) = 0.213853 (95.1632)
Comm time (%) = 0.000361979 (0.61286)
Outpt time (%) = 0.000646472 (1.09453)
Other time (%) = 0.0534958 (90.5727)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

23
examples/USER/atc/hardy/eam_unistrain_qsphere.screen
View File

@ -1,10 +1,11 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
Created 4896 atoms
4608 atoms in group internal
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: created uniform mesh with 40 nodes, 10 unique nodes, and 9 elements
Setting up run ...
@ -13,13 +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 0.13748 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00496483 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0405408 (29.4885)
Pair time (%) = 0.00444251 (89.4797)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0661281 (48.1002)
Outpt time (%) = 0.0133058 (9.67834)
Other time (%) = 0.0175053 (12.733)
Comm time (%) = 0.000396073 (7.97757)
Outpt time (%) = 6.84857e-05 (1.37942)
Other time (%) = 5.77569e-05 (1.16332)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -44,13 +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 0.444931 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0662808 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0429311 (9.64893)
Pair time (%) = 0.00459045 (6.92576)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0753596 (16.9374)
Outpt time (%) = 0.0446068 (10.0256)
Other time (%) = 0.282034 (63.3881)
Comm time (%) = 0.000395298 (0.596399)
Outpt time (%) = 0.000612199 (0.923644)
Other time (%) = 0.0606829 (91.5542)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

25
examples/USER/atc/hardy/eam_unistrain_step.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
# create domain
@ -31,6 +31,7 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc hardy
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC kernel step 9.0375
# fix_modify AtC atom_element_map eulerian 1
@ -52,13 +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 0.172684 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00508612 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.026729 (15.4786)
Pair time (%) = 0.00453597 (89.1833)
Neigh time (%) = 0 (0)
Comm time (%) = 0.082336 (47.6802)
Outpt time (%) = 0.045118 (26.1275)
Other time (%) = 0.018501 (10.7138)
Comm time (%) = 0.00039655 (7.7967)
Outpt time (%) = 7.61747e-05 (1.4977)
Other time (%) = 7.74264e-05 (1.52231)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -81,20 +82,18 @@ fix_modify AtC output eam_unistrain_stepFE 1 text
run 1
Setting up run ...
ATC: kernel matrix bandwidth 1005
ATC: computing bond matrix ..........done
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
ATC: kernel matrix bandwidth 1005
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.30425 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0579977 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0258307 (8.48995)
Pair time (%) = 0.00464368 (8.00666)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0273772 (8.99826)
Outpt time (%) = 0.000741243 (0.243629)
Other time (%) = 0.250301 (82.2682)
Comm time (%) = 0.000431299 (0.743649)
Outpt time (%) = 0.000628054 (1.08289)
Other time (%) = 0.0522947 (90.1668)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

23
examples/USER/atc/hardy/eam_volume_stretch.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units metal
atom_style atomic
# create domain
@ -33,6 +33,7 @@ thermo_style custom step pe ke press lx ly lz
# ID group atc PhysicsType ParameterFile
fix AtC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC fields none
fix_modify AtC fields add mass_density
@ -52,13 +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 0.0294803 on 4 procs for 1 steps with 864 atoms
Loop time of 0.00121945 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.0104292 (35.3769)
Pair time (%) = 0.000969291 (79.4858)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0189348 (64.2289)
Outpt time (%) = 6.9201e-05 (0.234737)
Other time (%) = 4.70281e-05 (0.159524)
Comm time (%) = 0.000159681 (13.0945)
Outpt time (%) = 4.44055e-05 (3.64143)
Other time (%) = 4.60744e-05 (3.77829)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -90,13 +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 0.0434771 on 4 procs for 1 steps with 864 atoms
Loop time of 0.0388485 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.000937521 (2.15636)
Pair time (%) = 0.00091958 (2.3671)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000136197 (0.313261)
Outpt time (%) = 0.000539005 (1.23975)
Other time (%) = 0.0418643 (96.2906)
Comm time (%) = 0.000169635 (0.436658)
Outpt time (%) = 0.000460684 (1.18585)
Other time (%) = 0.0372986 (96.0104)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0

267
examples/USER/atc/hardy/eshelby_static.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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 10.6219 on 4 procs for 217 steps with 4800 atoms
Loop time of 1.19797 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 (%) = 1.4734 (13.8714)
Pair time (%) = 1.05274 (87.8775)
Neigh time (%) = 0 (0)
Comm time (%) = 6.48505 (61.0536)
Outpt time (%) = 0.137212 (1.29179)
Other time (%) = 2.52624 (23.7833)
Comm time (%) = 0.0988494 (8.25143)
Outpt time (%) = 0.00248981 (0.207836)
Other time (%) = 0.0438839 (3.6632)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -117,6 +117,7 @@ System init for write_restart ...
reset_timestep 0
fix PK1 internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 6
# NOTE tune this relative to lattice size
fix_modify PK1 mesh create 10 10 1 SYSTEM p f p
@ -176,17 +177,17 @@ fix_modify PK1 output boundary_integral internal_energy faceset loo
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 0.317934 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.109823 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00576746 (1.81405)
Pair time (%) = 0.00266957 (2.43081)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00962543 (3.0275)
Outpt time (%) = 0.000138164 (0.0434567)
Other time (%) = 0.302403 (95.115)
Comm time (%) = 0.000210464 (0.19164)
Outpt time (%) = 0.000165522 (0.150718)
Other time (%) = 0.106777 (97.2268)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -226,7 +227,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1 0 -18796.24699487574 -27029.118 0.0043960333 -0.0014055346 -2.1929333e-13
10 0 -18796.59340724873 -25837.901 0.003228698 -0.0079514347 2.0472166e-13
@ -254,7 +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 8.79155 on 4 procs for 248 steps with 4800 atoms
Loop time of 1.42848 on 4 procs for 248 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -265,11 +266,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.01235e-13
Iterations, force evaluations = 248 496
Pair time (%) = 2.0681 (23.5237)
Pair time (%) = 1.17573 (82.3066)
Neigh time (%) = 0 (0)
Comm time (%) = 4.54814 (51.7331)
Outpt time (%) = 0.220124 (2.50382)
Other time (%) = 1.95519 (22.2394)
Comm time (%) = 0.188164 (13.1723)
Outpt time (%) = 0.0027706 (0.193954)
Other time (%) = 0.0618128 (4.32717)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -288,17 +289,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 0.807379 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.161141 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00261557 (0.323958)
Pair time (%) = 0.00257647 (1.59889)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0248603 (3.07913)
Outpt time (%) = 0.0667176 (8.26348)
Other time (%) = 0.713185 (88.3334)
Comm time (%) = 0.000294924 (0.183022)
Outpt time (%) = 0.00557476 (3.45956)
Other time (%) = 0.152695 (94.7585)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -329,7 +330,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
250 0 -18774.7608425896 -50163.01 0.022793727 -0.0011966205 -6.9763639e-14
260 0 -18775.11815298796 -48920.946 -0.0020464819 0.054982281 -1.2962201e-13
@ -358,7 +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 7.09933 on 4 procs for 252 steps with 4800 atoms
Loop time of 1.36623 on 4 procs for 252 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -369,11 +370,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.90715e-13
Iterations, force evaluations = 252 504
Pair time (%) = 1.53346 (21.6001)
Pair time (%) = 1.1633 (85.1468)
Neigh time (%) = 0 (0)
Comm time (%) = 2.79308 (39.3428)
Outpt time (%) = 0.210507 (2.96517)
Other time (%) = 2.56228 (36.0919)
Comm time (%) = 0.141472 (10.355)
Outpt time (%) = 0.00307858 (0.225334)
Other time (%) = 0.0583773 (4.27288)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -392,17 +393,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 0.487686 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.12795 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00259829 (0.532778)
Pair time (%) = 0.00258303 (2.01878)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0105814 (2.16971)
Outpt time (%) = 0.00929224 (1.90537)
Other time (%) = 0.465214 (95.3921)
Comm time (%) = 0.000294745 (0.23036)
Outpt time (%) = 0.00651443 (5.0914)
Other time (%) = 0.118558 (92.6595)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -433,7 +434,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
503 0 -18740.22094539338 -71179.578 0.042436929 -0.00058766122 5.4461644e-14
510 0 -18740.52574537834 -70113.846 0.019892443 -0.0066976455 -1.2749177e-13
@ -464,7 +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 10.4509 on 4 procs for 269 steps with 4800 atoms
Loop time of 3.06456 on 4 procs for 269 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -475,11 +476,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.96302e-13
Iterations, force evaluations = 269 538
Pair time (%) = 1.78253 (17.0562)
Pair time (%) = 1.28877 (42.0539)
Neigh time (%) = 0 (0)
Comm time (%) = 6.04586 (57.8501)
Outpt time (%) = 0.103009 (0.985649)
Other time (%) = 2.51951 (24.1081)
Comm time (%) = 1.11343 (36.3324)
Outpt time (%) = 0.00289124 (0.0943444)
Other time (%) = 0.659471 (21.5193)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -498,17 +499,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 1.37249 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.117819 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.0025475 (0.185612)
Pair time (%) = 0.00253028 (2.1476)
Neigh time (%) = 0 (0)
Comm time (%) = 0.160218 (11.6735)
Outpt time (%) = 0.0743265 (5.41545)
Other time (%) = 1.1354 (82.7255)
Comm time (%) = 0.00026232 (0.222647)
Outpt time (%) = 0.00626147 (5.31449)
Other time (%) = 0.108765 (92.3153)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -539,7 +540,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
773 0 -18693.66587952461 -90194.671 0.063702858 0.00034764707 3.1089714e-14
780 0 -18693.97673971806 -89108.484 0.031180803 -0.0072593906 -1.0696131e-13
@ -569,7 +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 8.72546 on 4 procs for 259 steps with 4800 atoms
Loop time of 1.36008 on 4 procs for 259 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -580,11 +581,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.11711e-13
Iterations, force evaluations = 259 518
Pair time (%) = 1.68795 (19.3452)
Pair time (%) = 1.18049 (86.7952)
Neigh time (%) = 0 (0)
Comm time (%) = 4.65341 (53.3315)
Outpt time (%) = 0.0229532 (0.26306)
Other time (%) = 2.36114 (27.0603)
Comm time (%) = 0.127926 (9.40573)
Outpt time (%) = 0.00285125 (0.209638)
Other time (%) = 0.0488199 (3.58948)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -603,17 +604,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 1.2401 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.115126 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00509548 (0.410893)
Pair time (%) = 0.00251698 (2.18628)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0248823 (2.00648)
Outpt time (%) = 0.0769173 (6.20251)
Other time (%) = 1.1332 (91.3801)
Comm time (%) = 0.000267208 (0.2321)
Outpt time (%) = 0.00656021 (5.69828)
Other time (%) = 0.105782 (91.8833)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -644,7 +645,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1033 0 -18636.11013032917 -107306.84 0.087179197 0.0015874207 5.9226929e-14
1040 0 -18636.43103673087 -106192.36 0.044337741 -0.0066832041 -2.711581e-13
@ -675,7 +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 6.73875 on 4 procs for 272 steps with 4800 atoms
Loop time of 2.36427 on 4 procs for 272 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -686,11 +687,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.94851e-13
Iterations, force evaluations = 272 544
Pair time (%) = 2.0734 (30.7683)
Pair time (%) = 1.61708 (68.3966)
Neigh time (%) = 0 (0)
Comm time (%) = 3.07345 (45.6086)
Outpt time (%) = 0.112664 (1.67188)
Other time (%) = 1.47924 (21.9513)
Comm time (%) = 0.678047 (28.6789)
Outpt time (%) = 0.00262564 (0.111055)
Other time (%) = 0.0665182 (2.81347)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -709,17 +710,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 0.64154 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.114227 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.002563 (0.399507)
Pair time (%) = 0.00250477 (2.1928)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0348787 (5.43672)
Outpt time (%) = 0.014325 (2.23291)
Other time (%) = 0.589773 (91.9309)
Comm time (%) = 0.000273049 (0.239041)
Outpt time (%) = 0.00675231 (5.91131)
Other time (%) = 0.104697 (91.6568)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -750,7 +751,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1306 0 -18568.52876784999 -122625.13 0.11327516 0.0031492485 -6.8263971e-14
1310 0 -18568.74882073336 -121901.81 0.095186133 -0.0011416444 -8.7660781e-14
@ -781,7 +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 9.25103 on 4 procs for 269 steps with 4800 atoms
Loop time of 1.33504 on 4 procs for 269 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -792,11 +793,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.2689e-13
Iterations, force evaluations = 269 538
Pair time (%) = 1.47668 (15.9624)
Pair time (%) = 1.20514 (90.2699)
Neigh time (%) = 0 (0)
Comm time (%) = 3.84872 (41.6032)
Outpt time (%) = 0.228203 (2.46679)
Other time (%) = 3.69742 (39.9677)
Comm time (%) = 0.0785329 (5.88243)
Outpt time (%) = 0.00285375 (0.213757)
Other time (%) = 0.0485137 (3.63387)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -815,17 +816,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 0.539415 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.116344 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00513172 (0.951349)
Pair time (%) = 0.00250775 (2.15546)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0307288 (5.69668)
Outpt time (%) = 0.0395864 (7.33877)
Other time (%) = 0.463968 (86.0132)
Comm time (%) = 0.000256002 (0.220039)
Outpt time (%) = 0.00654799 (5.62812)
Other time (%) = 0.107032 (91.9964)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -856,7 +857,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1576 0 -18491.90169921529 -136205.45 0.14307644 0.0051325969 1.0172852e-13
1580 0 -18492.1310576982 -135456.73 0.12095202 0.0011746767 1.4052995e-13
@ -889,7 +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 9.30006 on 4 procs for 291 steps with 4800 atoms
Loop time of 3.02464 on 4 procs for 291 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -900,11 +901,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.5029e-13
Iterations, force evaluations = 291 582
Pair time (%) = 1.95602 (21.0323)
Pair time (%) = 1.37771 (45.5497)
Neigh time (%) = 0 (0)
Comm time (%) = 4.05937 (43.6488)
Outpt time (%) = 0.0457499 (0.491931)
Other time (%) = 3.23893 (34.8269)
Comm time (%) = 0.7547 (24.9517)
Outpt time (%) = 0.0729546 (2.41201)
Other time (%) = 0.819273 (27.0866)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -923,17 +924,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.0387 Mbytes
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 0.296894 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.125086 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00758874 (2.55605)
Pair time (%) = 0.00307155 (2.45555)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00534135 (1.79908)
Outpt time (%) = 0.00306052 (1.03085)
Other time (%) = 0.280903 (94.614)
Comm time (%) = 0.00186831 (1.49362)
Outpt time (%) = 0.00662947 (5.29993)
Other time (%) = 0.113517 (90.7509)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -964,7 +965,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ...........done
Memory usage per processor = 23.7254 Mbytes
Memory usage per processor = 24.3358 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1868 0 -18407.23836455257 -148059.35 0.17824806 0.0077631243 -1.6145679e-13
1870 0 -18407.35825930425 -147753.08 0.17162524 0.0068226839 5.1991397e-14
@ -1025,7 +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 5.84244 on 4 procs for 564 steps with 4800 atoms
Loop time of 3.10784 on 4 procs for 564 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -1036,11 +1037,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.51583e-13
Iterations, force evaluations = 564 1082
Pair time (%) = 2.87584 (49.2232)
Neigh time (%) = 0.265235 (4.53979)
Comm time (%) = 1.7622 (30.162)
Outpt time (%) = 0.027319 (0.467596)
Other time (%) = 0.911857 (15.6075)
Pair time (%) = 2.44265 (78.5963)
Neigh time (%) = 0.251019 (8.07696)
Comm time (%) = 0.192791 (6.20338)
Outpt time (%) = 0.00628573 (0.202254)
Other time (%) = 0.215096 (6.92107)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1059,17 +1060,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.0387 Mbytes
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 0.1929 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.14654 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.0026933 (1.39621)
Pair time (%) = 0.00268549 (1.83259)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000305772 (0.158513)
Outpt time (%) = 0.00638688 (3.31097)
Other time (%) = 0.183514 (95.1343)
Comm time (%) = 0.000291169 (0.198695)
Outpt time (%) = 0.00642931 (4.38741)
Other time (%) = 0.137134 (93.5813)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1100,7 +1101,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.7261 Mbytes
Memory usage per processor = 24.3365 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2433 0 -18537.76901415941 -24298.948 3.8747523e-13 5.2831402e-12 -6.6347969e-14
2440 0 -18540.01318499379 -16519.475 -3.2208582e-12 -2.7180729e-05 -4.0105939e-13
@ -1118,7 +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 0.756386 on 4 procs for 142 steps with 4800 atoms
Loop time of 0.934876 on 4 procs for 142 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -1129,11 +1130,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.36984e-13
Iterations, force evaluations = 142 284
Pair time (%) = 0.661463 (87.4504)
Pair time (%) = 0.69384 (74.2174)
Neigh time (%) = 0 (0)
Comm time (%) = 0.066303 (8.76576)
Outpt time (%) = 0.00166374 (0.21996)
Other time (%) = 0.0269565 (3.56385)
Comm time (%) = 0.190337 (20.3596)
Outpt time (%) = 0.00147843 (0.158142)
Other time (%) = 0.0492197 (5.26484)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1152,17 +1153,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.0394 Mbytes
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 0.201727 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.145015 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00267446 (1.32578)
Pair time (%) = 0.00267482 (1.84451)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000333369 (0.165258)
Outpt time (%) = 0.00615078 (3.04907)
Other time (%) = 0.192568 (95.4599)
Comm time (%) = 0.000255167 (0.175959)
Outpt time (%) = 0.00619352 (4.27094)
Other time (%) = 0.135892 (93.7086)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1193,7 +1194,7 @@ Changing box ...
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.7261 Mbytes
Memory usage per processor = 24.3365 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2576 0 -18537.86919514 -23952.428 -6.3755067e-13 1.8610839e-11 -6.2221062e-14
2580 0 -18539.14079053524 -19773.613 -6.9875621e-12 -2.1231065e-12 -7.5061485e-15
@ -1209,7 +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 0.771028 on 4 procs for 124 steps with 4800 atoms
Loop time of 0.634397 on 4 procs for 124 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -1220,11 +1221,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.28359e-13
Iterations, force evaluations = 124 248
Pair time (%) = 0.602882 (78.192)
Pair time (%) = 0.569101 (89.7074)
Neigh time (%) = 0 (0)
Comm time (%) = 0.13337 (17.2977)
Outpt time (%) = 0.00144494 (0.187404)
Other time (%) = 0.0333309 (4.32291)
Comm time (%) = 0.0384364 (6.05872)
Outpt time (%) = 0.00134099 (0.21138)
Other time (%) = 0.0255188 (4.02253)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1243,17 +1244,17 @@ Dangerous builds = 0
run 1
Setting up run ...
ATC: computing bond matrix ..........done
Memory usage per processor = 23.0394 Mbytes
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 0.844953 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.146069 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00514245 (0.608608)
Pair time (%) = 0.00264668 (1.81194)
Neigh time (%) = 0 (0)
Comm time (%) = 0.114826 (13.5896)
Outpt time (%) = 0.0676661 (8.00826)
Other time (%) = 0.657319 (77.7935)
Comm time (%) = 0.000277281 (0.189828)
Outpt time (%) = 0.00632149 (4.32773)
Other time (%) = 0.136824 (93.6705)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -16,6 +16,7 @@ group internal region box
500 atoms in group internal
fix ATC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify ATC mesh create 1 1 1 box p p p
ATC: created uniform mesh with 8 nodes, 1 unique nodes, and 1 elements
@ -29,6 +30,7 @@ fix_modify ATC output nvtFE 100 text
fix PP internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP filter type step # defaults to running
fix_modify PP filter on
@ -65,13 +67,13 @@ 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 6.81743 on 4 procs for 1000 steps with 500 atoms
Loop time of 1.38273 on 4 procs for 1000 steps with 500 atoms
Pair time (%) = 0.99375 (14.5766)
Pair time (%) = 0.747143 (54.0337)
Neigh time (%) = 0 (0)
Comm time (%) = 2.8781 (42.2167)
Outpt time (%) = 0.115153 (1.6891)
Other time (%) = 2.83043 (41.5175)
Comm time (%) = 0.297985 (21.5504)
Outpt time (%) = 0.000655055 (0.0473739)
Other time (%) = 0.336952 (24.3685)
Nlocal: 125 ave 129 max 121 min
Histogram: 1 0 0 0 0 2 0 0 0 1

15
examples/USER/atc/mesh/gaussianIC1d_hex.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -29,6 +29,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -84,13 +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 5.05638 on 4 procs for 100 steps with 3456 atoms
Loop time of 4.26037 on 4 procs for 100 steps with 3456 atoms
Pair time (%) = 0.947014 (18.7291)
Neigh time (%) = 0.418835 (8.2833)
Comm time (%) = 0.338576 (6.69601)
Outpt time (%) = 0.024951 (0.493455)
Other time (%) = 3.327 (65.7981)
Pair time (%) = 0.909909 (21.3575)
Neigh time (%) = 0.421105 (9.88424)
Comm time (%) = 0.215845 (5.06635)
Outpt time (%) = 0.0073958 (0.173595)
Other time (%) = 2.70611 (63.5183)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

29
examples/USER/atc/mesh/gaussianIC2d_hex.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -36,6 +36,7 @@ group ghost subtract all internal
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -72,7 +73,7 @@ timestep 1.0
thermo 10
run 400
Setting up run ...
Memory usage per processor = 91.5244 Mbytes
Memory usage per processor = 50.5401 Mbytes
Step Temp PotEng AtC[2] AtC[4]
0 18.559464 -2927.2438 20 22.619065
10 9.2908989 -2926.8636 20 22.619065
@ -115,13 +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 26.8725 on 4 procs for 400 steps with 1792 atoms
Loop time of 18.4213 on 4 procs for 400 steps with 1792 atoms
Pair time (%) = 1.1555 (4.29993)
Pair time (%) = 1.11548 (6.05539)
Neigh time (%) = 0 (0)
Comm time (%) = 3.3023 (12.2888)
Outpt time (%) = 0.070357 (0.261817)
Other time (%) = 22.3444 (83.1495)
Comm time (%) = 0.398548 (2.16351)
Outpt time (%) = 0.043588 (0.236617)
Other time (%) = 16.8637 (91.5445)
Nlocal: 448 ave 448 max 448 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -160,7 +161,7 @@ dump D1 all atom 10 gaussianIC2d_hex.dmp
# relax the system
run 1000
Setting up run ...
Memory usage per processor = 96.3294 Mbytes
Memory usage per processor = 55.345 Mbytes
Step Temp PotEng AtC[2] AtC[4]
400 9.2908989 -2852.6005 20 22.619065
410 9.3739709 -2853.0186 20.040932 22.611409
@ -263,13 +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 294.852 on 4 procs for 1000 steps with 1792 atoms
Loop time of 113.07 on 4 procs for 1000 steps with 1792 atoms
Pair time (%) = 3.79985 (1.28873)
Neigh time (%) = 0.0335855 (0.0113906)
Comm time (%) = 18.051 (6.12205)
Outpt time (%) = 3.2335 (1.09665)
Other time (%) = 269.734 (91.4812)
Pair time (%) = 2.80277 (2.4788)
Neigh time (%) = 0.0123174 (0.0108937)
Comm time (%) = 0.853601 (0.754934)
Outpt time (%) = 1.49777 (1.32464)
Other time (%) = 107.903 (95.4307)
Nlocal: 448 ave 448 max 448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

13
examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -33,6 +33,7 @@ group internal region mdInternal
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -83,13 +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 19.9066 on 4 procs for 100 steps with 2304 atoms
Loop time of 11.1578 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.396025 (1.98942)
Pair time (%) = 0.343728 (3.08059)
Neigh time (%) = 0 (0)
Comm time (%) = 0.421989 (2.11984)
Outpt time (%) = 0.125925 (0.63258)
Other time (%) = 18.9627 (95.2582)
Comm time (%) = 0.0180171 (0.161474)
Outpt time (%) = 0.115886 (1.03861)
Other time (%) = 10.6802 (95.7193)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

13
examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -33,6 +33,7 @@ group internal region mdInternal
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -75,13 +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 21.8378 on 4 procs for 100 steps with 2304 atoms
Loop time of 13.9548 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.387772 (1.77569)
Pair time (%) = 0.343248 (2.45972)
Neigh time (%) = 0 (0)
Comm time (%) = 0.458654 (2.10028)
Outpt time (%) = 0.208197 (0.95338)
Other time (%) = 20.7831 (95.1706)
Comm time (%) = 0.0172607 (0.12369)
Outpt time (%) = 0.189404 (1.35727)
Other time (%) = 13.4048 (96.0593)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

163
examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -33,92 +33,93 @@ group internal region mdInternal
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
terminate called after throwing an instance of ' ATC: peratom PE compute created with ID: 3
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
terminate called after throwing an instance of 'terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:44875] *** Process received signal ***
[pharsalus:44875] Signal: Aborted (6)
[pharsalus:44875] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:44881] *** Process received signal ***
[pharsalus:44881] Signal: Aborted (6)
[pharsalus:44881] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:44889] *** Process received signal ***
ATC: P1, ERROR: mesh file is of unknown type.
ATC: P2, ERROR: mesh file is of unknown type.
ATC: P3, ERROR: mesh file is of unknown type.
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
ATC: 2 materials defined from Ar_ttm.mat
#fix_modify AtC mesh read gaussianIC2d_hex_uniform.mesh f f p
fix_modify AtC mesh read gaussianIC2d_hex_uniform.exo f f p
ATC: P0, ERROR: mesh file is of unknown type.
[pharsalus:44889] Signal: Aborted (6)
[pharsalus:44889] Signal code: (-6)
ATC::ATC_Error'
[pharsalus:35393] *** Process received signal ***
[pharsalus:35393] Signal: Aborted (6)
[pharsalus:35393] Signal code: (-6)
[pharsalus:35393] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35393] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35393] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35393] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35393] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35393] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35393] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35393] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35393] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35393] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35393] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35393] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35393] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35393] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35393] *** End of error message ***
ATC: P1, ERROR: mesh file is of unknown type.
ATC: P2, ERROR: mesh file is of unknown type.
terminate called after throwing an instance of 'ATC::ATC_Error'
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:35404] *** Process received signal ***
[pharsalus:35404] Signal: Aborted (6)
[pharsalus:35404] Signal code: (-6)
[pharsalus:35396] *** Process received signal ***
[pharsalus:35396] Signal: Aborted (6)
[pharsalus:35396] Signal code: (-6)
[pharsalus:35404] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35404] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35404] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35404] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35404] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35404] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35404] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35404] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35404] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35404] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35404] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35404] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35404] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35404] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35404] *** End of error message ***
[pharsalus:35396] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35396] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35396] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35396] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35396] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35396] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35396] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35396] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35396] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35396] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35396] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35396] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35396] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35396] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35396] *** End of error message ***
ATC: P3, ERROR: mesh file is of unknown type.
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:35408] *** Process received signal ***
[pharsalus:35408] Signal: Aborted (6)
[pharsalus:35408] Signal code: (-6)
[pharsalus:35408] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:35408] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:35408] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:35408] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:35408] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:35408] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:35408] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:35408] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68b090]
[pharsalus:35408] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b31d9]
[pharsalus:35408] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x792edb]
[pharsalus:35408] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7949bc]
[pharsalus:35408] [11] ../../../lmp_openmpi(main+0x49) [0x7a28f9]
[pharsalus:35408] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:35408] [13] ../../../lmp_openmpi() [0x537209]
[pharsalus:35408] *** End of error message ***
[pharsalus:44868] *** Process received signal ***
[pharsalus:44868] Signal: Aborted (6)
[pharsalus:44868] Signal code: (-6)
[pharsalus:44875] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:44881] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:44881] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:44881] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:44881] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:44881] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:44881] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:44881] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:44881] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:44881] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:44881] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:44881] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:44881] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:44881] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:44881] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:44881] *** End of error message ***
[pharsalus:44875] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:44889] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:44875] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:44875] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:44875] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:44875] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:44875] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:44875] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:44875] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:44875] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:44875] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:44875] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:44875] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:44875] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:44875] *** End of error message ***
[pharsalus:44889] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:44868] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:44868] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:44868] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:44868] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:44868] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:44868] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:44868] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:44868] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:44868] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:44868] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:44868] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:44868] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:44868] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:44868] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:44868] *** End of error message ***
[pharsalus:44889] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:44889] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:44889] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:44889] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:44889] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:44889] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x68e130]
[pharsalus:44889] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6b6279]
[pharsalus:44889] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7969eb]
[pharsalus:44889] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7984cc]
[pharsalus:44889] [11] ../../../lmp_openmpi(main+0x49) [0x7a6409]
[pharsalus:44889] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:44889] [13] ../../../lmp_openmpi() [0x538bc9]
[pharsalus:44889] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 35404 on node pharsalus exited on signal 6 (Aborted).
mpirun noticed that process rank 2 with PID 44881 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------

13
examples/USER/atc/mesh/gaussianIC2d_tet.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -33,6 +33,7 @@ group internal region mdInternal
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -78,13 +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 62.5354 on 4 procs for 100 steps with 2304 atoms
Loop time of 39.5297 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.465697 (0.744692)
Pair time (%) = 0.352134 (0.89081)
Neigh time (%) = 0 (0)
Comm time (%) = 1.19777 (1.91534)
Outpt time (%) = 0.132981 (0.212649)
Other time (%) = 60.739 (97.1273)
Comm time (%) = 0.17501 (0.442731)
Outpt time (%) = 0.0725729 (0.183591)
Other time (%) = 38.93 (98.4829)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

18
examples/USER/atc/mesh/kernel2d_hex.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -32,6 +32,7 @@ group internal region BOX
fix AtC internal atc hardy
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC kernel quartic_cylinder 5.0
fix_modify AtC mesh read gaussianIC2d_hex.mesh
@ -52,19 +53,18 @@ timestep 0.0
thermo 1
run 2
Setting up run ...
ATC: kernel matrix bandwidth 535
Memory usage per processor = 490.313 Mbytes
Step CPU Temp
0 0 0
1 0.015694857 0
2 0.02523303 0
Loop time of 0.025247 on 4 procs for 2 steps with 2304 atoms
1 0.0049748421 0
2 0.013383865 0
Loop time of 0.0133951 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00923944 (36.5961)
Pair time (%) = 0.00893837 (66.7288)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000781298 (3.09461)
Outpt time (%) = 0.00327528 (12.9729)
Other time (%) = 0.011951 (47.3364)
Comm time (%) = 0.000545621 (4.0733)
Outpt time (%) = 0.00268465 (20.0421)
Other time (%) = 0.00122643 (9.15579)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

18
examples/USER/atc/mesh/kernel2d_tet.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -29,6 +29,7 @@ group internal region BOX
fix AtC internal atc hardy
ATC: constructing kernel field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC kernel quartic_sphere 5.0
fix_modify AtC mesh read gaussianIC2d_tet.mesh
@ -48,19 +49,18 @@ timestep 0.0
thermo 1
run 2
Setting up run ...
ATC: kernel matrix bandwidth 551
Memory usage per processor = 603.85 Mbytes
Step CPU Temp
0 0 0
1 0.0049650669 0
2 0.014286995 0
Loop time of 0.0143003 on 4 procs for 2 steps with 2304 atoms
1 0.0049870014 0
2 0.01454401 0
Loop time of 0.0145637 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00910032 (63.6373)
Pair time (%) = 0.00896931 (61.5866)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00106293 (7.43293)
Outpt time (%) = 0.00271261 (18.9689)
Other time (%) = 0.00142443 (9.96086)
Comm time (%) = 0.000530958 (3.64575)
Outpt time (%) = 0.00337762 (23.192)
Other time (%) = 0.00168586 (11.5757)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

17
examples/USER/atc/mesh/mesh2d_tet.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -29,6 +29,7 @@ group internal region BOX
fix AtC internal atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh read gaussianIC2d_tet.mesh
ATC: read 485 nodes
@ -52,15 +53,15 @@ Setting up run ...
Memory usage per processor = 11.9239 Mbytes
Step CPU Temp
0 0 0
1 0.0050430298 0
2 0.015191078 0
Loop time of 0.0152113 on 4 procs for 2 steps with 2304 atoms
1 0.0049641132 0
2 0.014424086 0
Loop time of 0.0144483 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00921327 (60.5684)
Pair time (%) = 0.00890452 (61.63)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00139874 (9.19539)
Outpt time (%) = 0.00295776 (19.4444)
Other time (%) = 0.00164157 (10.7918)
Comm time (%) = 0.000497401 (3.44261)
Outpt time (%) = 0.00329906 (22.8335)
Other time (%) = 0.00174737 (12.0939)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

37
examples/USER/atc/mesh/semicircle.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -67,18 +67,19 @@ group ghost region mdGhost
# ATC commands
fix AtC internal atc thermal Ar_ttm.mat
ATC: constructing thermal coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
fix_modify AtC boundary ghost
fix_modify AtC mesh read semicircle.mesh f f p
ATC: P1, writing periodicity corrected mesh: periodic_semicircle.mesh
ATC: P2, writing periodicity corrected mesh: periodic_semicircle.mesh
ATC: P3, writing periodicity corrected mesh: periodic_semicircle.mesh
ATC: read 398 nodes
ATC: read 176 HEX8 elements
ATC: condensed 199 periodic nodes in the 3 direction
ATC: created nodeset 1 with 44 nodes
ATC: created nodeset 2 with 4 nodes
ATC: P1, writing periodicity corrected mesh: periodic_semicircle.mesh
ATC: P2, writing periodicity corrected mesh: periodic_semicircle.mesh
ATC: P3, writing periodicity corrected mesh: periodic_semicircle.mesh
ATC: WARNING: mesh is not aligned with the coordinate directions atom-to-element mapping will be expensive
ATC: P0, writing periodicity corrected mesh: periodic_semicircle.mesh
fix_modify AtC mesh nodeset_to_elementset 2 hole min
@ -100,7 +101,7 @@ timestep 5.0
thermo 100
run 500
Setting up run ...
Memory usage per processor = 94.811 Mbytes
Memory usage per processor = 52.3462 Mbytes
Step Temp E_pair E_mol TotEng Press
0 20.498895 -5250.6971 0 -5057.1829 -1088.0506
100 10.255763 -5131.7808 0 -5034.9641 -671.92179
@ -108,13 +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 15.2128 on 4 procs for 500 steps with 3168 atoms
Loop time of 8.99855 on 4 procs for 500 steps with 3168 atoms
Pair time (%) = 2.78663 (18.3176)
Neigh time (%) = 0.0548139 (0.360314)
Comm time (%) = 3.63319 (23.8824)
Outpt time (%) = 0.000398099 (0.00261687)
Other time (%) = 8.73779 (57.437)
Pair time (%) = 2.4525 (27.2543)
Neigh time (%) = 0.0542204 (0.602546)
Comm time (%) = 0.659509 (7.32906)
Outpt time (%) = 0.000407517 (0.00452869)
Other time (%) = 5.83192 (64.8095)
Nlocal: 792 ave 944 max 640 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -160,7 +161,7 @@ reset_timestep 0
thermo 100
run 1000
Setting up run ...
Memory usage per processor = 108.386 Mbytes
Memory usage per processor = 65.9216 Mbytes
Step Temp E_pair E_mol TotEng Press
0 10.255763 -5185.1021 0 -5088.2853 -686.81479
100 9.9160769 -5177.6646 0 -5084.0545 -753.44628
@ -173,13 +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 83.0725 on 4 procs for 1000 steps with 3168 atoms
Loop time of 28.4605 on 4 procs for 1000 steps with 3168 atoms
Pair time (%) = 6.33517 (7.62607)
Neigh time (%) = 0.152702 (0.183818)
Comm time (%) = 8.85507 (10.6595)
Outpt time (%) = 0.0723367 (0.0870767)
Other time (%) = 67.6572 (81.4436)
Pair time (%) = 5.05702 (17.7685)
Neigh time (%) = 0.12658 (0.444755)
Comm time (%) = 1.66495 (5.85002)
Outpt time (%) = 0.0552746 (0.194215)
Other time (%) = 21.5567 (75.7425)
Nlocal: 792 ave 944 max 640 min
Histogram: 2 0 0 0 0 0 0 0 0 2

17
examples/USER/atc/molecule/harmonic_bonds.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units lj
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
@ -54,6 +54,7 @@ group MESH region MESH
# ID group atc PhysicsType ParameterFile
fix ATC all atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 5
fix_modify ATC fields add mass_density energy stress heat_flux
# ID part keywords nx ny nz region
@ -97,14 +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 3.13147 on 4 procs for 1000 steps with 2100 atoms
Loop time of 2.39793 on 4 procs for 1000 steps with 2100 atoms
Pair time (%) = 1.25995 (40.2352)
Bond time (%) = 0.115811 (3.69829)
Neigh time (%) = 0.358909 (11.4614)
Comm time (%) = 0.819216 (26.1607)
Outpt time (%) = 0.038662 (1.23463)
Other time (%) = 0.538919 (17.2098)
Pair time (%) = 1.16311 (48.5046)
Bond time (%) = 0.109937 (4.58467)
Neigh time (%) = 0.31618 (13.1855)
Comm time (%) = 0.334303 (13.9413)
Outpt time (%) = 0.020691 (0.86287)
Other time (%) = 0.453715 (18.9211)
Nlocal: 525 ave 530 max 523 min
Histogram: 2 1 0 0 0 0 0 0 0 1

2
examples/USER/atc/molecule/polarize.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
Scanning data file ...
2 = max bonds/atom
1 = max angles/atom

17
examples/USER/atc/molecule/quartic_bonds.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units lj
lattice sc 1.0
Lattice spacing in x,y,z = 1 1 1
@ -55,6 +55,7 @@ group MESH region MESH
# ID group atc PhysicsType ParameterFile
fix ATC MESH atc field
ATC: constructing shape function field estimate
ATC: version 2.0
ATC: peratom PE compute created with ID: 5
fix_modify ATC atom_element_map eulerian 100
fix_modify ATC fields add mass_density energy stress
@ -90,14 +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 27.2369 on 4 procs for 400 steps with 2100 atoms
Loop time of 21.8007 on 4 procs for 400 steps with 2100 atoms
Pair time (%) = 0.510639 (1.87481)
Bond time (%) = 0.0195364 (0.0717276)
Neigh time (%) = 0.107538 (0.394826)
Comm time (%) = 1.0591 (3.88848)
Outpt time (%) = 0.088418 (0.324626)
Other time (%) = 25.4517 (93.4455)
Pair time (%) = 0.500449 (2.29557)
Bond time (%) = 0.0201066 (0.0922291)
Neigh time (%) = 0.11078 (0.508151)
Comm time (%) = 0.334585 (1.53475)
Outpt time (%) = 0.00405079 (0.0185811)
Other time (%) = 20.8307 (95.5507)
Nlocal: 525 ave 528 max 522 min
Histogram: 2 0 0 0 0 0 0 0 0 2

29
examples/USER/atc/molecule/water.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
Scanning data file ...
2 = max bonds/atom
1 = max angles/atom
@ -24,6 +24,7 @@ Finding 1-2 1-3 1-4 neighbors ...
1 = max # of 1-4 neighbors
2 = max # of special neighbors
ATC: constructing electrostatic species coupling with parameter file water.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from water.mat
ATC: creating fem_efield extrinsic model
@ -58,25 +59,25 @@ Step Temp E_pair E_mol TotEng Press
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 83.776312 -117009.94
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
900 906.34219 -708.2316 826.832 435.85322 -84326.935
1000 920.33455 -635.04398 592.63924 279.74592 -40120.926
Loop time of 77.471 on 4 procs for 1000 steps with 2709 atoms
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 67.1496 on 4 procs for 1000 steps with 2709 atoms
Pair time (%) = 55.1982 (71.2501)
Bond time (%) = 0.153222 (0.197779)
Kspce time (%) = 15.7133 (20.2828)
Neigh time (%) = 1.59633 (2.06054)
Comm time (%) = 1.12795 (1.45597)
Outpt time (%) = 0.117281 (0.151386)
Other time (%) = 3.56472 (4.60136)
Pair time (%) = 52.7003 (78.4819)
Bond time (%) = 0.142409 (0.212077)
Kspce time (%) = 10.311 (15.3553)
Neigh time (%) = 1.5854 (2.36099)
Comm time (%) = 0.648017 (0.965035)
Outpt time (%) = 0.014302 (0.0212986)
Other time (%) = 1.74815 (2.60337)
FFT time (% of Kspce) = 2.53183 (16.1127)
FFT Gflps 3d (1d only) = 0.399473 3.27799
FFT time (% of Kspce) = 0.647065 (6.27547)
FFT Gflps 3d (1d only) = 1.56306 3.46456
Nlocal: 677.25 ave 694 max 650 min
Histogram: 1 0 0 0 0 1 0 0 1 1

255
examples/USER/atc/thermal/bar1d.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -35,6 +35,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc thermal Ar_thermal.mat
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
fix_modify AtC boundary ghost
@ -60,20 +61,20 @@ run 400
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 92.2171 Mbytes
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 5.9 -2537.6764 -2606.3542 412.06718 20 20
200 9.7 -2584.8754 -2653.5532 412.06718 20 20
300 14 -2575.3126 -2643.9904 412.06718 20 20
400 16 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 16.4237 on 4 procs for 400 steps with 1440 atoms
100 0.72 -2537.6764 -2606.3542 412.06718 20 20
200 1.4 -2584.8754 -2653.5532 412.06718 20 20
300 3.7 -2575.3126 -2643.9904 412.06718 20 20
400 4.4 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 4.3669 on 4 procs for 400 steps with 1440 atoms
Pair time (%) = 2.1238 (12.9313)
Neigh time (%) = 1.37325 (8.36136)
Comm time (%) = 8.1983 (49.9174)
Outpt time (%) = 0.0300894 (0.183207)
Other time (%) = 4.6983 (28.6068)
Pair time (%) = 1.44287 (33.0409)
Neigh time (%) = 0.576843 (13.2094)
Comm time (%) = 1.09127 (24.9896)
Outpt time (%) = 0.00163555 (0.0374533)
Other time (%) = 1.25429 (28.7226)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -109,17 +110,17 @@ run 100
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 99.502 Mbytes
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
500 2.4 -2573.7738 -2643.7447 433.14294 20.376549 21.713472
Loop time of 2.43555 on 4 procs for 100 steps with 1440 atoms
500 1.3 -2573.7738 -2643.7447 433.14294 20.376549 21.713472
Loop time of 1.28526 on 4 procs for 100 steps with 1440 atoms
Pair time (%) = 0.425805 (17.4829)
Neigh time (%) = 0.25075 (10.2954)
Comm time (%) = 0.707323 (29.0416)
Outpt time (%) = 0.0401273 (1.64757)
Other time (%) = 1.01154 (41.5325)
Pair time (%) = 0.409898 (31.8922)
Neigh time (%) = 0.178163 (13.862)
Comm time (%) = 0.179711 (13.9825)
Outpt time (%) = 0.000410318 (0.0319249)
Other time (%) = 0.517078 (40.2314)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -148,116 +149,116 @@ run 10000
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 99.502 Mbytes
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 9.2 -2573.654 -2645.0562 436.6146 20.793359 21.86901
200 10 -2574.0035 -2642.057 439.70235 19.818183 22.007349
300 13 -2573.5186 -2646.5507 442.73301 21.268004 22.143129
400 19 -2573.2662 -2641.032 445.39809 19.734394 22.262531
500 24 -2573.5673 -2644.7553 447.93109 20.730998 22.376015
600 32 -2572.9368 -2641.5818 450.33706 19.990452 22.483808
700 34 -2573.2457 -2642.9406 452.61859 20.296182 22.586025
800 35 -2573.215 -2642.7311 454.75264 20.244128 22.681635
900 36 -2572.7227 -2643.5215 456.77865 20.617654 22.772405
1000 38 -2572.411 -2644.5969 458.68289 21.021605 22.857719
1100 42 -2571.4099 -2642.08 460.52888 20.580181 22.940424
1200 47 -2570.5495 -2641.7296 462.26173 20.728698 23.01806
1300 48 -2570.2491 -2640.8115 463.9083 20.548784 23.09183
1400 49 -2570.159 -2641.2853 465.40156 20.713007 23.158731
1500 60 -2569.5061 -2642.2055 467.00405 21.171116 23.230527
1600 61 -2568.7522 -2639.5247 468.45299 20.609988 23.295442
1700 70 -2569.1809 -2642.0975 469.79048 21.23439 23.355365
1800 73 -2568.7484 -2643.2103 471.10946 21.684386 23.414458
1900 83 -2568.2581 -2641.5017 472.49875 21.329637 23.476701
2000 84 -2568.192 -2641.4647 473.7794 21.338078 23.534077
2100 85 -2568.0746 -2639.9335 474.99711 20.926347 23.588633
2200 92 -2567.2717 -2642.2868 476.13779 21.845489 23.639738
2300 96 -2566.7209 -2639.9022 477.31159 21.311461 23.692327
2400 1e+02 -2566.6054 -2638.8118 478.44655 21.027558 23.743176
2500 1.1e+02 -2565.7629 -2639.6423 479.55196 21.514764 23.792701
2600 1.1e+02 -2565.9248 -2642.5794 480.54223 22.322945 23.837067
2700 1.1e+02 -2564.9995 -2640.0503 481.61938 21.855895 23.885326
2800 1.2e+02 -2565.2468 -2638.033 482.61597 21.196395 23.929975
2900 1.2e+02 -2565.0496 -2639.4905 483.63717 21.678286 23.975727
3000 1.3e+02 -2565.1382 -2637.5132 484.58683 21.076652 24.018275
3100 1.3e+02 -2564.4793 -2636.7861 485.5364 21.056785 24.060817
3200 1.3e+02 -2564.1799 -2637.5024 486.53294 21.352561 24.105465
3300 1.4e+02 -2564.4531 -2641.3463 487.42873 22.392434 24.145598
3400 1.4e+02 -2564.2323 -2641.0072 488.30292 22.357973 24.184764
3500 1.4e+02 -2563.378 -2635.3819 489.17087 20.968574 24.22365
3600 1.4e+02 -2563.5014 -2637.8324 490.1027 21.646291 24.265398
3700 1.4e+02 -2563.4092 -2638.0479 490.92648 21.735889 24.302305
3800 1.4e+02 -2563.0307 -2637.5397 491.76937 21.698123 24.340068
3900 1.4e+02 -2562.1415 -2637.2704 492.65132 21.878653 24.379582
4000 1.4e+02 -2561.9969 -2637.3928 493.4009 21.956415 24.413165
4100 1.5e+02 -2560.7688 -2636.0902 494.20978 21.934699 24.449405
4200 1.5e+02 -2561.3033 -2638.2324 494.92948 22.402886 24.481649
4300 1.5e+02 -2560.9897 -2637.0909 495.72929 22.161791 24.517482
4400 1.5e+02 -2561.1677 -2638.5004 496.4863 22.520422 24.551398
4500 1.5e+02 -2560.4797 -2637.3716 497.21153 22.392069 24.58389
4600 1.5e+02 -2560.5787 -2637.0577 497.94655 22.271795 24.61682
4700 1.5e+02 -2560.9645 -2639.5115 498.65048 22.874032 24.648358
4800 1.6e+02 -2560.4451 -2637.6681 499.40401 22.488483 24.682118
4900 1.6e+02 -2559.5243 -2635.9383 500.10679 22.252874 24.713604
5000 1.6e+02 -2559.4948 -2637.7238 500.83953 22.781444 24.746432
5100 1.6e+02 -2559.6822 -2636.169 501.53339 22.274071 24.777518
5200 1.6e+02 -2559.6398 -2637.3169 502.26381 22.620718 24.810243
5300 1.6e+02 -2558.6285 -2634.5293 502.8444 22.103424 24.836255
5400 1.6e+02 -2558.6394 -2637.9487 503.59005 23.096025 24.869662
5500 1.6e+02 -2558.1403 -2636.176 504.21716 22.725144 24.897757
5600 1.6e+02 -2558.0703 -2635.1367 504.9347 22.442865 24.929905
5700 1.6e+02 -2558.0656 -2636.7197 505.52087 22.905225 24.956167
5800 1.6e+02 -2557.3777 -2634.8266 506.20982 22.554253 24.987033
5900 1.7e+02 -2557.2526 -2635.9743 506.86422 22.924918 25.016352
6000 1.7e+02 -2557.3833 -2637.2291 507.48018 23.25228 25.043948
6100 1.7e+02 -2556.0263 -2633.5407 508.11625 22.573338 25.072446
6200 1.7e+02 -2555.7442 -2634.4379 508.74696 22.916758 25.100703
6300 1.7e+02 -2555.855 -2635.6232 509.35007 23.229653 25.127723
6400 1.7e+02 -2555.9332 -2634.2034 509.90097 22.793416 25.152405
6500 1.7e+02 -2555.6529 -2635.6085 510.47402 23.284242 25.178079
6600 1.8e+02 -2554.8702 -2633.8042 511.0317 22.986719 25.203064
6700 1.8e+02 -2555.4594 -2637.4199 511.60862 23.868095 25.228911
6800 1.8e+02 -2555.1345 -2633.0307 512.18015 22.684507 25.254517
6900 1.8e+02 -2555.2031 -2635.8935 512.79344 23.498217 25.281994
7000 1.9e+02 -2554.4149 -2634.996 513.32816 23.466386 25.305951
7100 1.9e+02 -2555.5655 -2636.9961 513.95657 23.713805 25.334105
7200 1.9e+02 -2554.6219 -2632.7377 514.567 22.748451 25.361454
7300 1.9e+02 -2553.7348 -2633.5176 515.135 23.233924 25.386901
7400 1.9e+02 -2553.6835 -2632.7483 515.7035 23.024829 25.412371
7500 1.9e+02 -2554.1585 -2634.2224 516.25704 23.315779 25.437171
7600 1.9e+02 -2553.7146 -2636.4167 516.79495 24.084074 25.461271
7700 1.9e+02 -2553.0976 -2633.1654 517.39991 23.316903 25.488375
7800 1.9e+02 -2553.7234 -2633.6408 517.98568 23.273102 25.514618
7900 1.9e+02 -2553.1575 -2635.2362 518.49062 23.902519 25.537241
8000 2e+02 -2553.0069 -2632.9282 519.06292 23.274267 25.562881
8100 2e+02 -2552.2172 -2632.9349 519.57824 23.506176 25.585969
8200 2e+02 -2552.6329 -2633.705 520.13682 23.609392 25.610994
8300 2e+02 -2553.0514 -2636.5364 520.66438 24.312051 25.63463
8400 2e+02 -2551.9158 -2634.5593 521.15401 24.066989 25.656566
8500 2e+02 -2551.162 -2632.582 521.69313 23.710703 25.68072
8600 2e+02 -2551.323 -2631.8792 522.25824 23.459141 25.706039
8700 2e+02 -2551.3995 -2634.1924 522.75555 24.110486 25.728319
8800 2e+02 -2551.5524 -2635.9593 523.28139 24.580545 25.751878
8900 2e+02 -2550.9859 -2634.5116 523.74996 24.3239 25.772871
9000 2e+02 -2550.3986 -2630.9451 524.29066 23.456323 25.797095
9100 2.1e+02 -2550.2258 -2632.4852 524.79409 23.955138 25.81965
9200 2.1e+02 -2549.7276 -2633.251 525.32924 24.323252 25.843626
9300 2.2e+02 -2549.2309 -2632.0111 525.82326 24.1068 25.86576
9400 2.2e+02 -2549.1793 -2631.7908 526.23399 24.057681 25.884161
9500 2.2e+02 -2549.3234 -2632.8586 526.74802 24.326659 25.907191
9600 2.3e+02 -2548.7761 -2630.2005 527.18774 23.711964 25.926891
9700 2.3e+02 -2548.5531 -2631.9225 527.62451 24.27839 25.946459
9800 2.3e+02 -2548.3632 -2632.4871 528.04194 24.49812 25.965161
9900 2.4e+02 -2548.2216 -2631.2195 528.52701 24.170186 25.986893
10000 2.4e+02 -2547.7787 -2631.2232 528.97935 24.300246 26.007159
Loop time of 242.304 on 4 procs for 10000 steps with 1440 atoms
100 0.81 -2573.654 -2645.0562 436.6146 20.793359 21.86901
200 1.6 -2574.0035 -2642.057 439.70235 19.818183 22.007349
300 2.5 -2573.5186 -2646.5507 442.73301 21.268004 22.143129
400 3.3 -2573.2662 -2641.032 445.39809 19.734394 22.262531
500 4.1 -2573.5673 -2644.7553 447.93109 20.730998 22.376015
600 4.9 -2572.9368 -2641.5818 450.33706 19.990452 22.483808
700 5.7 -2573.2457 -2642.9406 452.61859 20.296182 22.586025
800 6.8 -2573.215 -2642.7311 454.75264 20.244128 22.681635
900 7.9 -2572.7227 -2643.5215 456.77865 20.617654 22.772405
1000 9 -2572.411 -2644.5969 458.68289 21.021605 22.857719
1100 10 -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 12 -2570.159 -2641.2853 465.40156 20.713007 23.158731
1500 13 -2569.5061 -2642.2055 467.00405 21.171116 23.230527
1600 14 -2568.7522 -2639.5247 468.45299 20.609988 23.295442
1700 15 -2569.1809 -2642.0975 469.79048 21.23439 23.355365
1800 16 -2568.7484 -2643.2103 471.10946 21.684386 23.414458
1900 18 -2568.2581 -2641.5017 472.49875 21.329637 23.476701
2000 19 -2568.192 -2641.4647 473.7794 21.338078 23.534077
2100 20 -2568.0746 -2639.9335 474.99711 20.926347 23.588633
2200 21 -2567.2717 -2642.2868 476.13779 21.845489 23.639738
2300 22 -2566.7209 -2639.9022 477.31159 21.311461 23.692327
2400 23 -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 26 -2564.9995 -2640.0503 481.61938 21.855895 23.885326
2800 26 -2565.2468 -2638.033 482.61597 21.196395 23.929975
2900 27 -2565.0496 -2639.4905 483.63717 21.678286 23.975727
3000 28 -2565.1382 -2637.5132 484.58683 21.076652 24.018275
3100 29 -2564.4793 -2636.7861 485.5364 21.056785 24.060817
3200 30 -2564.1799 -2637.5024 486.53294 21.352561 24.105465
3300 31 -2564.4531 -2641.3463 487.42873 22.392434 24.145598
3400 31 -2564.2323 -2641.0072 488.30292 22.357973 24.184764
3500 32 -2563.378 -2635.3819 489.17087 20.968574 24.22365
3600 33 -2563.5014 -2637.8324 490.1027 21.646291 24.265398
3700 34 -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 36 -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 41 -2560.9897 -2637.0909 495.72929 22.161791 24.517482
4400 42 -2561.1677 -2638.5004 496.4863 22.520422 24.551398
4500 42 -2560.4797 -2637.3716 497.21153 22.392069 24.58389
4600 43 -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 46 -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 48 -2559.6398 -2637.3169 502.26381 22.620718 24.810243
5300 49 -2558.6285 -2634.5293 502.8444 22.103424 24.836255
5400 50 -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 53 -2557.3777 -2634.8266 506.20982 22.554253 24.987033
5900 54 -2557.2526 -2635.9743 506.86422 22.924918 25.016352
6000 55 -2557.3833 -2637.2291 507.48018 23.25228 25.043948
6100 56 -2556.0263 -2633.5407 508.11625 22.573338 25.072446
6200 58 -2555.7442 -2634.4379 508.74696 22.916758 25.100703
6300 59 -2555.855 -2635.6232 509.35007 23.229653 25.127723
6400 60 -2555.9332 -2634.2034 509.90097 22.793416 25.152405
6500 61 -2555.6529 -2635.6085 510.47402 23.284242 25.178079
6600 62 -2554.8702 -2633.8042 511.0317 22.986719 25.203064
6700 63 -2555.4594 -2637.4199 511.60862 23.868095 25.228911
6800 64 -2555.1345 -2633.0307 512.18015 22.684507 25.254517
6900 65 -2555.2031 -2635.8935 512.79344 23.498217 25.281994
7000 65 -2554.4149 -2634.996 513.32816 23.466386 25.305951
7100 66 -2555.5655 -2636.9961 513.95657 23.713805 25.334105
7200 67 -2554.6219 -2632.7377 514.567 22.748451 25.361454
7300 68 -2553.7348 -2633.5176 515.135 23.233924 25.386901
7400 69 -2553.6835 -2632.7483 515.7035 23.024829 25.412371
7500 70 -2554.1585 -2634.2224 516.25704 23.315779 25.437171
7600 70 -2553.7146 -2636.4167 516.79495 24.084074 25.461271
7700 71 -2553.0976 -2633.1654 517.39991 23.316903 25.488375
7800 72 -2553.7234 -2633.6408 517.98568 23.273102 25.514618
7900 73 -2553.1575 -2635.2362 518.49062 23.902519 25.537241
8000 74 -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 76 -2553.0514 -2636.5364 520.66438 24.312051 25.63463
8400 77 -2551.9158 -2634.5593 521.15401 24.066989 25.656566
8500 78 -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 82 -2551.5524 -2635.9593 523.28139 24.580545 25.751878
8900 82 -2550.9859 -2634.5116 523.74996 24.3239 25.772871
9000 83 -2550.3986 -2630.9451 524.29066 23.456323 25.797095
9100 84 -2550.2258 -2632.4852 524.79409 23.955138 25.81965
9200 85 -2549.7276 -2633.251 525.32924 24.323252 25.843626
9300 86 -2549.2309 -2632.0111 525.82326 24.1068 25.86576
9400 87 -2549.1793 -2631.7908 526.23399 24.057681 25.884161
9500 88 -2549.3234 -2632.8586 526.74802 24.326659 25.907191
9600 88 -2548.7761 -2630.2005 527.18774 23.711964 25.926891
9700 89 -2548.5531 -2631.9225 527.62451 24.27839 25.946459
9800 90 -2548.3632 -2632.4871 528.04194 24.49812 25.965161
9900 91 -2548.2216 -2631.2195 528.52701 24.170186 25.986893
10000 92 -2547.7787 -2631.2232 528.97935 24.300246 26.007159
Loop time of 91.8001 on 4 procs for 10000 steps with 1440 atoms
Pair time (%) = 43.3749 (17.9011)
Neigh time (%) = 22.0746 (9.11032)
Comm time (%) = 67.2326 (27.7472)
Outpt time (%) = 0.223967 (0.0924324)
Other time (%) = 109.398 (45.1489)
Pair time (%) = 36.4028 (39.6544)
Neigh time (%) = 15.2663 (16.6299)
Comm time (%) = 10.2915 (11.2108)
Outpt time (%) = 0.331995 (0.36165)
Other time (%) = 29.5075 (32.1432)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

89
examples/USER/atc/thermal/bar1d_all_atoms.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
1728 atoms in group internal
288 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 28 nodes, 7 unique nodes, and 6 elements
@ -17,20 +18,20 @@ ATC: constructing thermal coupling with parameter file Ar_thermal.mat
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 51.7361 Mbytes
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 2.1 -3585.2592 -3688.276 206.03359 20 20
200 3.4 -3649.8412 -3752.858 206.03359 20 20
300 4.6 -3638.7879 -3741.8047 206.03359 20 20
400 5.7 -3641.387 -3744.4038 206.03359 20 20
Loop time of 5.67905 on 4 procs for 400 steps with 2016 atoms
100 1.2 -3585.2592 -3688.276 206.03359 20 20
200 2.4 -3649.8412 -3752.858 206.03359 20 20
300 3.8 -3638.7879 -3741.8047 206.03359 20 20
400 5.1 -3641.387 -3744.4038 206.03359 20 20
Loop time of 5.06833 on 4 procs for 400 steps with 2016 atoms
Pair time (%) = 2.2389 (39.4237)
Neigh time (%) = 0.928223 (16.3447)
Comm time (%) = 1.40274 (24.7002)
Outpt time (%) = 0.00123483 (0.0217436)
Other time (%) = 1.10796 (19.5096)
Pair time (%) = 2.22144 (43.8298)
Neigh time (%) = 0.925406 (18.2586)
Comm time (%) = 1.15768 (22.8414)
Outpt time (%) = 0.00127393 (0.0251351)
Other time (%) = 0.762533 (15.0451)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -51,41 +52,41 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 53.9738 Mbytes
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 3.7 -3641.4558 -3741.6259 200.24916 19.447339 19.248846
400 7.2 -3641.3526 -3743.9363 205.0775 19.915921 19.699533
600 19 -3641.375 -3743.2251 203.6111 19.773486 19.612208
800 21 -3641.3598 -3745.7684 208.72769 20.270195 20.147681
1000 23 -3641.3633 -3744.4804 206.14469 20.01948 20.000916
1200 25 -3641.3461 -3745.088 207.39643 20.140774 20.048989
1400 29 -3641.3142 -3744.8632 207.01063 20.103323 20.101701
1600 31 -3641.3156 -3742.7705 202.82111 19.69678 19.661121
1800 34 -3641.316 -3743.0731 203.426 19.755441 19.722221
2000 36 -3641.3398 -3742.3792 201.99012 19.616091 19.597215
2200 38 -3641.3731 -3743.0677 203.30107 19.743306 19.727173
2400 48 -3641.2828 -3745.8996 209.14521 20.310613 20.319088
2600 58 -3641.3634 -3743.8039 204.79274 19.888105 19.949094
2800 64 -3641.3441 -3741.4297 200.08277 19.430931 19.239953
3000 75 -3641.3148 -3742.6599 202.602 19.675455 19.709217
3200 84 -3641.2859 -3742.6672 202.6744 19.68247 19.589857
3400 96 -3641.3698 -3743.1191 203.41009 19.753928 19.61843
3600 1.1e+02 -3641.2872 -3742.8149 202.96721 19.710905 19.636161
3800 1.1e+02 -3641.3532 -3741.7567 200.71871 19.492661 19.553996
4000 1.2e+02 -3641.3678 -3740.8478 198.87111 19.313344 19.20547
4200 1.3e+02 -3641.3412 -3743.3077 203.84569 19.79609 19.758581
4400 1.4e+02 -3641.2985 -3743.926 205.16703 19.924421 19.682565
4600 1.5e+02 -3641.3583 -3741.5377 200.27113 19.449139 19.459934
4800 1.6e+02 -3641.3204 -3742.091 201.45376 19.563917 19.472208
5000 1.7e+02 -3641.3593 -3745.2374 207.66855 20.167216 20.028789
Loop time of 171.652 on 4 procs for 5000 steps with 2016 atoms
200 2.2 -3641.4558 -3741.6259 200.24916 19.447339 19.248846
400 4.2 -3641.3526 -3743.9363 205.0775 19.915921 19.699533
600 6.2 -3641.375 -3743.2251 203.6111 19.773486 19.612208
800 8.9 -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 28 -3641.3634 -3743.8039 204.79274 19.888105 19.949094
2800 30 -3641.3441 -3741.4297 200.08277 19.430931 19.239953
3000 33 -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 42 -3641.3532 -3741.7567 200.71871 19.492661 19.553996
4000 44 -3641.3678 -3740.8478 198.87111 19.313344 19.20547
4200 46 -3641.3412 -3743.3077 203.84569 19.79609 19.758581
4400 48 -3641.2985 -3743.926 205.16703 19.924421 19.682565
4600 50 -3641.3583 -3741.5377 200.27113 19.449139 19.459934
4800 52 -3641.3204 -3742.091 201.45376 19.563917 19.472208
5000 54 -3641.3593 -3745.2374 207.66855 20.167216 20.028789
Loop time of 54.2311 on 4 procs for 5000 steps with 2016 atoms
Pair time (%) = 31.6573 (18.4428)
Neigh time (%) = 15.4889 (9.02343)
Comm time (%) = 43.5228 (25.3553)
Outpt time (%) = 0.171351 (0.0998248)
Other time (%) = 80.8113 (47.0786)
Pair time (%) = 25.687 (47.3658)
Neigh time (%) = 10.8144 (19.9413)
Comm time (%) = 7.67067 (14.1444)
Outpt time (%) = 0.0512393 (0.0944833)
Other time (%) = 10.0078 (18.4541)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0

211
examples/USER/atc/thermal/bar1d_combined.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
1152 atoms in group internal
144 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
@ -16,56 +17,56 @@ ATC: constructing thermal coupling with parameter file Ar_thermal.mat
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 91.5825 Mbytes
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 0.79 -2626.7498 -2695.4276 343.38932 17.777778 20
20 1.8 -2600.7022 -2669.38 343.38932 17.777778 20
30 2.6 -2570.0142 -2638.6921 343.38932 17.777778 20
40 2.7 -2548.1494 -2616.8273 343.38932 17.777778 20
50 2.8 -2541.6409 -2610.3188 343.38932 17.777778 20
60 2.9 -2539.3355 -2608.0134 343.38932 17.777778 20
70 3 -2534.3684 -2603.0463 343.38932 17.777778 20
80 3.1 -2530.2415 -2598.9194 343.38932 17.777778 20
90 3.1 -2531.3411 -2600.019 343.38932 17.777778 20
100 3.2 -2537.6764 -2606.3542 343.38932 17.777778 20
110 3.3 -2546.506 -2615.1838 343.38932 17.777778 20
120 3.4 -2555.0937 -2623.7716 343.38932 17.777778 20
130 3.6 -2562.4178 -2631.0957 343.38932 17.777778 20
140 3.7 -2568.7827 -2637.4606 343.38932 17.777778 20
150 3.9 -2574.6292 -2643.307 343.38932 17.777778 20
160 4.1 -2579.7542 -2648.432 343.38932 17.777778 20
170 4.4 -2583.6629 -2652.3408 343.38932 17.777778 20
180 5.1 -2585.9113 -2654.5892 343.38932 17.777778 20
190 5.3 -2586.1786 -2654.8565 343.38932 17.777778 20
200 5.6 -2584.8754 -2653.5532 343.38932 17.777778 20
210 7.4 -2582.8956 -2651.5734 343.38932 17.777778 20
220 7.6 -2580.6882 -2649.366 343.38932 17.777778 20
230 7.7 -2578.24 -2646.9179 343.38932 17.777778 20
240 9.2 -2575.9058 -2644.5836 343.38932 17.777778 20
250 10 -2574.2875 -2642.9654 343.38932 17.777778 20
260 13 -2573.8273 -2642.5052 343.38932 17.777778 20
270 14 -2574.3017 -2642.9796 343.38932 17.777778 20
280 14 -2574.7059 -2643.3838 343.38932 17.777778 20
290 15 -2574.7745 -2643.4524 343.38932 17.777778 20
300 15 -2575.3126 -2643.9904 343.38932 17.777778 20
310 15 -2576.5002 -2645.178 343.38932 17.777778 20
320 15 -2577.7411 -2646.419 343.38932 17.777778 20
330 16 -2578.2283 -2646.9061 343.38932 17.777778 20
340 16 -2577.7485 -2646.4263 343.38932 17.777778 20
350 16 -2576.9631 -2645.6409 343.38932 17.777778 20
360 16 -2576.0309 -2644.7088 343.38932 17.777778 20
370 16 -2574.9309 -2643.6088 343.38932 17.777778 20
380 16 -2573.7943 -2642.4721 343.38932 17.777778 20
390 16 -2573.0353 -2641.7132 343.38932 17.777778 20
400 16 -2573.4199 -2642.0977 343.38932 17.777778 20
Loop time of 16.4321 on 4 procs for 400 steps with 1440 atoms
10 0.14 -2626.7498 -2695.4276 343.38932 17.777778 20
20 0.21 -2600.7022 -2669.38 343.38932 17.777778 20
30 0.29 -2570.0142 -2638.6921 343.38932 17.777778 20
40 0.42 -2548.1494 -2616.8273 343.38932 17.777778 20
50 0.49 -2541.6409 -2610.3188 343.38932 17.777778 20
60 0.62 -2539.3355 -2608.0134 343.38932 17.777778 20
70 0.74 -2534.3684 -2603.0463 343.38932 17.777778 20
80 0.81 -2530.2415 -2598.9194 343.38932 17.777778 20
90 0.88 -2531.3411 -2600.019 343.38932 17.777778 20
100 0.96 -2537.6764 -2606.3542 343.38932 17.777778 20
110 1 -2546.506 -2615.1838 343.38932 17.777778 20
120 1.1 -2555.0937 -2623.7716 343.38932 17.777778 20
130 1.2 -2562.4178 -2631.0957 343.38932 17.777778 20
140 1.3 -2568.7827 -2637.4606 343.38932 17.777778 20
150 1.4 -2574.6292 -2643.307 343.38932 17.777778 20
160 1.5 -2579.7542 -2648.432 343.38932 17.777778 20
170 1.6 -2583.6629 -2652.3408 343.38932 17.777778 20
180 1.7 -2585.9113 -2654.5892 343.38932 17.777778 20
190 1.7 -2586.1786 -2654.8565 343.38932 17.777778 20
200 1.8 -2584.8754 -2653.5532 343.38932 17.777778 20
210 1.9 -2582.8956 -2651.5734 343.38932 17.777778 20
220 2 -2580.6882 -2649.366 343.38932 17.777778 20
230 2 -2578.24 -2646.9179 343.38932 17.777778 20
240 2.1 -2575.9058 -2644.5836 343.38932 17.777778 20
250 2.2 -2574.2875 -2642.9654 343.38932 17.777778 20
260 2.3 -2573.8273 -2642.5052 343.38932 17.777778 20
270 2.4 -2574.3017 -2642.9796 343.38932 17.777778 20
280 2.4 -2574.7059 -2643.3838 343.38932 17.777778 20
290 2.5 -2574.7745 -2643.4524 343.38932 17.777778 20
300 2.6 -2575.3126 -2643.9904 343.38932 17.777778 20
310 2.6 -2576.5002 -2645.178 343.38932 17.777778 20
320 2.7 -2577.7411 -2646.419 343.38932 17.777778 20
330 2.8 -2578.2283 -2646.9061 343.38932 17.777778 20
340 2.9 -2577.7485 -2646.4263 343.38932 17.777778 20
350 2.9 -2576.9631 -2645.6409 343.38932 17.777778 20
360 3 -2576.0309 -2644.7088 343.38932 17.777778 20
370 3.1 -2574.9309 -2643.6088 343.38932 17.777778 20
380 3.2 -2573.7943 -2642.4721 343.38932 17.777778 20
390 3.2 -2573.0353 -2641.7132 343.38932 17.777778 20
400 3.3 -2573.4199 -2642.0977 343.38932 17.777778 20
Loop time of 3.32146 on 4 procs for 400 steps with 1440 atoms
Pair time (%) = 1.87474 (11.409)
Neigh time (%) = 1.47132 (8.95394)
Comm time (%) = 7.98522 (48.5952)
Outpt time (%) = 0.265947 (1.61846)
Other time (%) = 4.83487 (29.4233)
Pair time (%) = 1.46537 (44.1183)
Neigh time (%) = 0.591919 (17.8211)
Comm time (%) = 0.470118 (14.154)
Outpt time (%) = 0.0156549 (0.471325)
Other time (%) = 0.778395 (23.4353)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -88,66 +89,66 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 104.578 Mbytes
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 11 -2574.1221 -2644.1227 366.86215 18.120179 22.151933
200 13 -2574.368 -2645.6588 372.76111 18.454143 22.464272
300 23 -2574.5571 -2642.1914 368.54473 17.507654 22.241023
400 24 -2573.8831 -2646.3956 381.21405 18.77039 22.91184
500 25 -2574.1212 -2641.3392 373.2869 17.399874 22.492112
600 33 -2575.6292 -2645.7049 381.45457 18.139627 22.924575
700 37 -2574.5398 -2642.276 379.21993 17.534018 22.806254
800 48 -2575.7147 -2644.4983 383.4578 17.805128 23.030642
900 49 -2575.9679 -2644.264 384.40144 17.678956 23.080605
1000 50 -2574.7257 -2644.11 388.41299 17.960637 23.293009
1100 59 -2574.3951 -2645.4009 393.54083 18.380392 23.564519
1200 62 -2573.4022 -2643.2837 393.1983 18.089328 23.546383
1300 73 -2573.1301 -2643.3336 395.59223 18.172701 23.673137
1400 75 -2573.6807 -2643.1251 395.65516 17.976194 23.676469
1500 85 -2573.941 -2642.7411 396.10118 17.809426 23.700085
1600 87 -2572.2731 -2643.4215 402.46406 18.417286 24.036987
1700 96 -2571.634 -2640.8286 400.21007 17.911532 23.917643
1800 98 -2574.22 -2645.1741 405.32422 18.367004 24.188427
1900 1e+02 -2572.1014 -2643.7409 408.29043 18.544436 24.345483
2000 1.1e+02 -2572.7805 -2643.7309 408.51237 18.366044 24.357234
2100 1.1e+02 -2574.4982 -2645.4058 409.91869 18.354974 24.431696
2200 1.2e+02 -2573.6994 -2643.2148 408.43574 17.994584 24.353177
2300 1.2e+02 -2572.9286 -2645.0323 414.83736 18.664591 24.69213
2400 1.3e+02 -2572.8631 -2643.1356 412.49463 18.190579 24.568087
2500 1.3e+02 -2573.1978 -2641.401 409.7314 17.654899 24.421779
2600 1.4e+02 -2572.5709 -2642.9318 415.39198 18.213443 24.721496
2700 1.5e+02 -2573.8846 -2646.8168 421.79985 18.879037 25.060781
2800 1.5e+02 -2572.2696 -2643.6382 419.83482 18.47431 24.956737
2900 1.5e+02 -2572.3981 -2641.2173 415.8328 17.814358 24.744837
3000 1.5e+02 -2572.0099 -2643.1283 421.40094 18.409529 25.03966
3100 1.5e+02 -2573.6747 -2642.5137 417.77509 17.819488 24.847677
3200 1.5e+02 -2572.3897 -2640.7218 417.75014 17.688295 24.846356
3300 1.5e+02 -2572.4622 -2641.0094 419.22189 17.74395 24.924283
3400 1.5e+02 -2574.397 -2645.7327 425.93117 18.465771 25.279527
3500 1.5e+02 -2574.1636 -2645.5142 427.08548 18.469627 25.340645
3600 1.5e+02 -2573.5119 -2643.5124 425.4481 18.120142 25.253949
3700 1.6e+02 -2574.6195 -2641.8713 420.88263 17.408634 25.012216
3800 1.6e+02 -2573.6828 -2642.8075 425.44497 17.893448 25.253783
3900 1.6e+02 -2575.0132 -2644.4186 426.83652 17.966112 25.327463
4000 1.6e+02 -2574.095 -2642.3458 425.44626 17.667234 25.253852
4100 1.6e+02 -2573.8305 -2644.7007 431.68177 18.345287 25.58401
4200 1.6e+02 -2571.5672 -2641.8797 431.58249 18.200917 25.578753
4300 1.6e+02 -2572.9189 -2643.2307 432.52704 18.20073 25.628766
4400 1.6e+02 -2571.8961 -2644.0122 437.07886 18.667804 25.869776
4500 1.7e+02 -2572.4669 -2641.0876 430.98608 17.762985 25.547174
4600 1.7e+02 -2572.9128 -2643.1457 434.95838 18.180311 25.7575
4700 1.7e+02 -2572.7779 -2644.3091 438.24406 18.516384 25.931471
4800 1.7e+02 -2570.0191 -2640.9336 437.72427 18.356762 25.903949
4900 1.7e+02 -2570.9577 -2643.6775 442.01839 18.824052 26.131315
5000 1.7e+02 -2570.5553 -2642.7117 441.50654 18.678228 26.104213
Loop time of 170.264 on 4 procs for 5000 steps with 1440 atoms
100 0.99 -2574.1221 -2644.1227 366.86215 18.120179 22.151933
200 2 -2574.368 -2645.6588 372.76111 18.454143 22.464272
300 2.8 -2574.5571 -2642.1914 368.54473 17.507654 22.241023
400 3.6 -2573.8831 -2646.3956 381.21405 18.77039 22.91184
500 4.5 -2574.1212 -2641.3392 373.2869 17.399874 22.492112
600 5.3 -2575.6292 -2645.7049 381.45457 18.139627 22.924575
700 7.6 -2574.5398 -2642.276 379.21993 17.534018 22.806254
800 8.4 -2575.7147 -2644.4983 383.4578 17.805128 23.030642
900 9.2 -2575.9679 -2644.264 384.40144 17.678956 23.080605
1000 10 -2574.7257 -2644.11 388.41299 17.960637 23.293009
1100 11 -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 18 -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
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 23 -2572.9286 -2645.0323 414.83736 18.664591 24.69213
2400 24 -2572.8631 -2643.1356 412.49463 18.190579 24.568087
2500 25 -2573.1978 -2641.401 409.7314 17.654899 24.421779
2600 25 -2572.5709 -2642.9318 415.39198 18.213443 24.721496
2700 26 -2573.8846 -2646.8168 421.79985 18.879037 25.060781
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 31 -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
3600 36 -2573.5119 -2643.5124 425.4481 18.120142 25.253949
3700 37 -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
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 42 -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 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 49 -2570.5553 -2642.7117 441.50654 18.678228 26.104213
Loop time of 48.7128 on 4 procs for 5000 steps with 1440 atoms
Pair time (%) = 22.2611 (13.0744)
Neigh time (%) = 11.5912 (6.80777)
Comm time (%) = 45.8903 (26.9524)
Outpt time (%) = 0.176552 (0.103693)
Other time (%) = 90.3452 (53.0617)
Pair time (%) = 18.1427 (37.2443)
Neigh time (%) = 7.72091 (15.8499)
Comm time (%) = 5.3681 (11.0199)
Outpt time (%) = 0.0359464 (0.0737925)
Other time (%) = 17.4451 (35.8121)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

345
examples/USER/atc/thermal/bar1d_flux.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
1152 atoms in group internal
288 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
@ -16,56 +17,56 @@ ATC: constructing thermal coupling with parameter file Ar_thermal.mat
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 91.5825 Mbytes
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 1.2 -2626.7498 -2695.4276 412.06718 20 20
20 2.1 -2600.7022 -2669.38 412.06718 20 20
30 2.4 -2570.0142 -2638.6921 412.06718 20 20
40 2.5 -2548.1494 -2616.8273 412.06718 20 20
50 2.7 -2541.6409 -2610.3188 412.06718 20 20
60 2.8 -2539.3355 -2608.0134 412.06718 20 20
70 2.9 -2534.3684 -2603.0463 412.06718 20 20
80 3.2 -2530.2415 -2598.9194 412.06718 20 20
90 3.3 -2531.3411 -2600.019 412.06718 20 20
100 3.4 -2537.6764 -2606.3542 412.06718 20 20
110 3.6 -2546.506 -2615.1838 412.06718 20 20
120 3.7 -2555.0937 -2623.7716 412.06718 20 20
130 3.9 -2562.4178 -2631.0957 412.06718 20 20
140 6.2 -2568.7827 -2637.4606 412.06718 20 20
150 7.4 -2574.6292 -2643.307 412.06718 20 20
160 8.1 -2579.7542 -2648.432 412.06718 20 20
170 8.3 -2583.6629 -2652.3408 412.06718 20 20
180 8.4 -2585.9113 -2654.5892 412.06718 20 20
190 8.6 -2586.1786 -2654.8565 412.06718 20 20
200 9.7 -2584.8754 -2653.5532 412.06718 20 20
210 10 -2582.8956 -2651.5734 412.06718 20 20
220 10 -2580.6882 -2649.366 412.06718 20 20
230 10 -2578.24 -2646.9179 412.06718 20 20
240 11 -2575.9058 -2644.5836 412.06718 20 20
250 11 -2574.2875 -2642.9654 412.06718 20 20
260 12 -2573.8273 -2642.5052 412.06718 20 20
270 12 -2574.3017 -2642.9796 412.06718 20 20
280 12 -2574.7059 -2643.3838 412.06718 20 20
290 13 -2574.7745 -2643.4524 412.06718 20 20
300 13 -2575.3126 -2643.9904 412.06718 20 20
310 13 -2576.5002 -2645.178 412.06718 20 20
320 13 -2577.7411 -2646.419 412.06718 20 20
330 13 -2578.2283 -2646.9061 412.06718 20 20
340 13 -2577.7485 -2646.4263 412.06718 20 20
350 13 -2576.9631 -2645.6409 412.06718 20 20
360 14 -2576.0309 -2644.7088 412.06718 20 20
370 14 -2574.9309 -2643.6088 412.06718 20 20
380 14 -2573.7943 -2642.4721 412.06718 20 20
390 14 -2573.0353 -2641.7132 412.06718 20 20
400 14 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 13.9407 on 4 procs for 400 steps with 1440 atoms
10 0.39 -2626.7498 -2695.4276 412.06718 20 20
20 0.56 -2600.7022 -2669.38 412.06718 20 20
30 0.63 -2570.0142 -2638.6921 412.06718 20 20
40 0.7 -2548.1494 -2616.8273 412.06718 20 20
50 0.78 -2541.6409 -2610.3188 412.06718 20 20
60 0.85 -2539.3355 -2608.0134 412.06718 20 20
70 0.92 -2534.3684 -2603.0463 412.06718 20 20
80 1 -2530.2415 -2598.9194 412.06718 20 20
90 1.1 -2531.3411 -2600.019 412.06718 20 20
100 1.1 -2537.6764 -2606.3542 412.06718 20 20
110 1.2 -2546.506 -2615.1838 412.06718 20 20
120 1.3 -2555.0937 -2623.7716 412.06718 20 20
130 1.4 -2562.4178 -2631.0957 412.06718 20 20
140 1.4 -2568.7827 -2637.4606 412.06718 20 20
150 1.5 -2574.6292 -2643.307 412.06718 20 20
160 1.6 -2579.7542 -2648.432 412.06718 20 20
170 1.7 -2583.6629 -2652.3408 412.06718 20 20
180 1.7 -2585.9113 -2654.5892 412.06718 20 20
190 1.8 -2586.1786 -2654.8565 412.06718 20 20
200 1.9 -2584.8754 -2653.5532 412.06718 20 20
210 2 -2582.8956 -2651.5734 412.06718 20 20
220 2.1 -2580.6882 -2649.366 412.06718 20 20
230 2.1 -2578.24 -2646.9179 412.06718 20 20
240 2.2 -2575.9058 -2644.5836 412.06718 20 20
250 2.3 -2574.2875 -2642.9654 412.06718 20 20
260 2.4 -2573.8273 -2642.5052 412.06718 20 20
270 2.9 -2574.3017 -2642.9796 412.06718 20 20
280 3.2 -2574.7059 -2643.3838 412.06718 20 20
290 3.3 -2574.7745 -2643.4524 412.06718 20 20
300 3.4 -2575.3126 -2643.9904 412.06718 20 20
310 3.5 -2576.5002 -2645.178 412.06718 20 20
320 3.6 -2577.7411 -2646.419 412.06718 20 20
330 3.6 -2578.2283 -2646.9061 412.06718 20 20
340 3.7 -2577.7485 -2646.4263 412.06718 20 20
350 3.8 -2576.9631 -2645.6409 412.06718 20 20
360 3.9 -2576.0309 -2644.7088 412.06718 20 20
370 3.9 -2574.9309 -2643.6088 412.06718 20 20
380 4 -2573.7943 -2642.4721 412.06718 20 20
390 4.1 -2573.0353 -2641.7132 412.06718 20 20
400 4.2 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 4.1567 on 4 procs for 400 steps with 1440 atoms
Pair time (%) = 1.92424 (13.803)
Neigh time (%) = 1.00703 (7.22368)
Comm time (%) = 7.16062 (51.3648)
Outpt time (%) = 0.231704 (1.66206)
Other time (%) = 3.61712 (25.9465)
Pair time (%) = 1.51993 (36.5657)
Neigh time (%) = 0.622776 (14.9825)
Comm time (%) = 0.838943 (20.1829)
Outpt time (%) = 0.0159447 (0.383589)
Other time (%) = 1.15911 (27.8854)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -85,26 +86,26 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 96.3294 Mbytes
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 0.21 -2573.3989 -2643.8456 433.15262 20.515086 21.713906
420 0.41 -2573.4227 -2646.1086 438.04239 21.167211 21.932978
430 0.54 -2573.4509 -2647.2056 440.59304 21.478451 22.047254
440 0.62 -2573.4593 -2646.2699 439.10407 21.203492 21.980544
450 0.72 -2573.477 -2644.3183 435.54519 20.630023 21.821098
460 0.81 -2573.492 -2643.0074 433.25785 20.243891 21.71862
470 0.93 -2573.4972 -2642.6209 432.83341 20.12985 21.699605
480 1 -2573.5082 -2642.5684 433.06695 20.111322 21.710068
490 1.1 -2573.5206 -2642.9262 434.12535 20.211932 21.757486
500 1.2 -2573.5404 -2643.6737 435.95443 20.42383 21.839434
Loop time of 1.16692 on 4 procs for 100 steps with 1440 atoms
410 0.14 -2573.3989 -2643.8456 433.15262 20.515086 21.713906
420 0.3 -2573.4227 -2646.1086 438.04239 21.167211 21.932978
430 0.38 -2573.4509 -2647.2056 440.59304 21.478451 22.047254
440 0.47 -2573.4593 -2646.2699 439.10407 21.203492 21.980544
450 0.55 -2573.477 -2644.3183 435.54519 20.630023 21.821098
460 0.63 -2573.492 -2643.0074 433.25785 20.243891 21.71862
470 0.71 -2573.4972 -2642.6209 432.83341 20.12985 21.699605
480 0.8 -2573.5082 -2642.5684 433.06695 20.111322 21.710068
490 0.88 -2573.5206 -2642.9262 434.12535 20.211932 21.757486
500 0.96 -2573.5404 -2643.6737 435.95443 20.42383 21.839434
Loop time of 0.959478 on 4 procs for 100 steps with 1440 atoms
Pair time (%) = 0.388731 (33.3126)
Neigh time (%) = 0.187062 (16.0304)
Comm time (%) = 0.188758 (16.1757)
Outpt time (%) = 0.00402528 (0.34495)
Other time (%) = 0.398342 (34.1363)
Pair time (%) = 0.361798 (37.7078)
Neigh time (%) = 0.154118 (16.0626)
Comm time (%) = 0.134391 (14.0067)
Outpt time (%) = 0.00400424 (0.417335)
Other time (%) = 0.305167 (31.8055)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -125,116 +126,116 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 96.3294 Mbytes
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 -2573.5201 -2644.6896 441.36654 20.725607 22.081908
200 2.7 -2573.6986 -2641.8416 438.49489 19.844232 21.953252
300 9.2 -2573.8026 -2646.5126 450.6649 21.174221 22.498496
400 12 -2574.0076 -2641.6212 443.12147 19.690084 22.160533
500 13 -2573.8428 -2644.4381 451.49978 20.558381 22.5359
600 19 -2573.9961 -2641.9998 448.70746 19.803677 22.410798
700 25 -2573.8774 -2643.3051 453.67192 20.218357 22.633217
800 26 -2573.7077 -2642.9004 455.12598 20.149918 22.698362
900 36 -2573.659 -2643.8164 458.91706 20.430858 22.868211
1000 46 -2573.6515 -2645.0297 463.27029 20.786373 23.063246
1100 48 -2573.739 -2643.1888 461.37312 20.224789 22.978248
1200 54 -2573.8829 -2643.4916 463.51413 20.271065 23.07417
1300 61 -2573.6889 -2642.1642 462.75357 19.941028 23.040095
1400 63 -2573.6138 -2643.3131 466.83853 20.297442 23.223111
1500 70 -2573.6377 -2644.037 469.86295 20.501291 23.358612
1600 73 -2573.7132 -2642.1741 467.56259 19.936825 23.25555
1700 77 -2573.6318 -2644.3408 473.44986 20.591494 23.519313
1800 85 -2573.5331 -2645.0402 476.4419 20.823916 23.653363
1900 95 -2573.4381 -2643.6765 475.25076 20.454439 23.599998
2000 97 -2573.2109 -2643.7709 477.03683 20.548116 23.680017
2100 99 -2572.7952 -2641.9155 475.13352 20.128847 23.594745
2200 1e+02 -2572.3464 -2644.6346 482.39664 21.051379 23.920149
2300 1e+02 -2572.1743 -2643.3235 481.25163 20.719688 23.86885
2400 1e+02 -2572.003 -2641.285 478.59356 20.175918 23.749762
2500 1e+02 -2571.9544 -2642.3789 482.04175 20.508634 23.904249
2600 1e+02 -2571.5378 -2645.5591 490.12091 21.556075 24.266214
2700 1.1e+02 -2571.194 -2643.2392 487.04142 20.980609 24.128245
2800 1.1e+02 -2570.7174 -2640.0345 482.27121 20.186156 23.91453
2900 1.1e+02 -2570.1078 -2642.3194 488.64361 21.029079 24.200027
3000 1.1e+02 -2569.629 -2639.2966 484.19967 20.288221 24.000929
3100 1.1e+02 -2569.2046 -2639.152 485.43842 20.369711 24.056428
3200 1.1e+02 -2568.7882 -2639.9226 488.49663 20.715389 24.193442
3300 1.1e+02 -2568.3921 -2642.7345 495.61975 21.649606 24.512574
3400 1.1e+02 -2567.891 -2642.4061 496.56031 21.699906 24.554713
3500 1.1e+02 -2567.427 -2639.0374 491.37897 20.853974 24.322578
3600 1.1e+02 -2566.8768 -2638.0079 490.88541 20.714401 24.300465
3700 1.2e+02 -2566.2734 -2639.3392 495.18518 21.277842 24.493104
3800 1.2e+02 -2565.7852 -2641.3533 500.73283 22.006534 24.741652
3900 1.2e+02 -2565.7265 -2638.1821 495.43581 21.100134 24.504333
4000 1.2e+02 -2565.6983 -2639.4683 499.03414 21.482923 24.665547
4100 1.2e+02 -2565.7639 -2639.2719 499.53281 21.406617 24.687888
4200 1.2e+02 -2565.625 -2640.6103 503.37081 21.836828 24.859839
4300 1.2e+02 -2565.4337 -2638.9291 501.16899 21.40294 24.761193
4400 1.2e+02 -2565.2841 -2638.0978 500.53725 21.204407 24.732889
4500 1.2e+02 -2564.9077 -2638.3346 502.30975 21.382989 24.812301
4600 1.2e+02 -2564.6232 -2642.1774 511.25728 22.58494 25.213171
4700 1.3e+02 -2564.1627 -2641.874 512.04261 22.630698 25.248355
4800 1.3e+02 -2563.7451 -2638.6352 506.82273 21.809095 25.014493
4900 1.3e+02 -2563.1698 -2638.5762 508.19932 21.959455 25.076167
5000 1.3e+02 -2562.7311 -2638.9256 510.23315 22.188955 25.167288
5100 1.3e+02 -2562.1789 -2637.2983 508.42366 21.875875 25.086218
5200 1.3e+02 -2561.8603 -2638.4362 511.81985 22.300012 25.238375
5300 1.3e+02 -2561.4518 -2638.6128 513.46746 22.470413 25.312192
5400 1.3e+02 -2561.0887 -2636.5462 510.54177 21.974325 25.181115
5500 1.3e+02 -2560.7913 -2637.674 513.91855 22.389358 25.332402
5600 1.3e+02 -2560.4293 -2635.6344 511.01724 21.900824 25.202416
5700 1.4e+02 -2559.956 -2638.664 518.41982 22.920936 25.534069
5800 1.4e+02 -2559.5294 -2636.8718 516.0703 22.523257 25.428805
5900 1.5e+02 -2559.2184 -2637.7882 518.98207 22.880675 25.559259
6000 1.5e+02 -2558.7839 -2637.881 520.33211 23.034231 25.619744
6100 1.5e+02 -2558.2076 -2636.2274 518.42834 22.720496 25.53445
6200 1.5e+02 -2557.7055 -2635.5853 518.46629 22.679729 25.536151
6300 1.5e+02 -2557.275 -2635.3449 519.15358 22.735109 25.566943
6400 1.5e+02 -2556.9861 -2634.0119 517.55898 22.431055 25.495501
6500 1.5e+02 -2556.6947 -2636.4319 523.44577 23.220628 25.759242
6600 1.5e+02 -2556.3261 -2633.5874 518.88303 22.499641 25.554822
6700 1.5e+02 -2556.0983 -2634.3646 521.38252 22.792298 25.666804
6800 1.6e+02 -2555.7606 -2632.5328 518.78459 22.357197 25.550411
6900 1.6e+02 -2555.2965 -2634.6317 524.15767 23.103559 25.791137
7000 1.6e+02 -2554.8934 -2637.194 530.43216 23.967159 26.072249
7100 1.6e+02 -2554.5446 -2635.57 528.22644 23.595759 25.973427
7200 1.6e+02 -2554.0567 -2631.7969 521.8733 22.639092 25.688792
7300 1.6e+02 -2553.516 -2636.3304 532.21316 24.116751 26.152042
7400 1.6e+02 -2553.2132 -2631.2954 523.12951 22.738664 25.745074
7500 1.6e+02 -2552.826 -2635.2341 532.13047 23.998434 26.148337
7600 1.6e+02 -2552.5036 -2632.0088 526.65649 23.153076 25.90309
7700 1.6e+02 -2552.022 -2632.2323 528.25595 23.358404 25.97475
7800 1.7e+02 -2551.57 -2633.2608 531.44638 23.789544 26.117688
7900 1.7e+02 -2551.255 -2632.3043 530.48366 23.602743 26.074556
8000 1.7e+02 -2550.8499 -2632.0816 531.11588 23.655854 26.102881
8100 1.7e+02 -2550.5837 -2631.3645 530.61796 23.524571 26.080573
8200 1.7e+02 -2550.5492 -2631.2585 531.09172 23.503718 26.101798
8300 1.8e+02 -2550.571 -2631.4011 532.00391 23.538904 26.142667
8400 1.8e+02 -2550.5563 -2634.2103 538.29195 24.361265 26.424385
8500 1.9e+02 -2550.3181 -2631.2702 533.28023 23.574444 26.199849
8600 1.9e+02 -2549.8887 -2632.7932 537.36071 24.143017 26.382663
8700 1.9e+02 -2549.4418 -2631.583 536.05745 23.920729 26.324274
8800 2e+02 -2549.0389 -2633.5074 540.85459 24.598449 26.539197
8900 2.1e+02 -2548.632 -2630.007 534.9072 23.69757 26.27274
9000 2.1e+02 -2548.5009 -2631.2347 538.06423 24.093293 26.414182
9100 2.1e+02 -2548.1807 -2629.7776 536.11497 23.762211 26.326851
9200 2.2e+02 -2548.013 -2628.7314 534.75002 23.506386 26.265699
9300 2.3e+02 -2547.7615 -2630.5208 539.22355 24.100708 26.466123
9400 2.3e+02 -2547.3193 -2629.0508 537.3089 23.801401 26.380342
9500 2.4e+02 -2546.9048 -2632.3171 544.87205 24.873305 26.719188
9600 2.4e+02 -2546.4783 -2631.3151 543.83909 24.705735 26.672909
9700 2.4e+02 -2546.0177 -2631.6459 545.58652 24.936195 26.751198
9800 2.4e+02 -2545.5995 -2630.0939 543.46879 24.606005 26.656319
9900 2.5e+02 -2545.3065 -2628.1317 540.38322 24.119904 26.518079
10000 2.5e+02 -2545.0477 -2631.2427 547.46396 25.101238 26.835312
Loop time of 249.719 on 4 procs for 10000 steps with 1440 atoms
100 0.82 -2573.5201 -2644.6896 441.36654 20.725607 22.081908
200 1.6 -2573.6986 -2641.8416 438.49489 19.844232 21.953252
300 2.6 -2573.8026 -2646.5126 450.6649 21.174221 22.498496
400 3.6 -2574.0076 -2641.6212 443.12147 19.690084 22.160533
500 4.6 -2573.8428 -2644.4381 451.49978 20.558381 22.5359
600 5.8 -2573.9961 -2641.9998 448.70746 19.803677 22.410798
700 6.9 -2573.8774 -2643.3051 453.67192 20.218357 22.633217
800 8 -2573.7077 -2642.9004 455.12598 20.149918 22.698362
900 9 -2573.659 -2643.8164 458.91706 20.430858 22.868211
1000 10 -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
1300 13 -2573.6889 -2642.1642 462.75357 19.941028 23.040095
1400 15 -2573.6138 -2643.3131 466.83853 20.297442 23.223111
1500 16 -2573.6377 -2644.037 469.86295 20.501291 23.358612
1600 17 -2573.7132 -2642.1741 467.56259 19.936825 23.25555
1700 18 -2573.6318 -2644.3408 473.44986 20.591494 23.519313
1800 19 -2573.5331 -2645.0402 476.4419 20.823916 23.653363
1900 20 -2573.4381 -2643.6765 475.25076 20.454439 23.599998
2000 21 -2573.2109 -2643.7709 477.03683 20.548116 23.680017
2100 22 -2572.7952 -2641.9155 475.13352 20.128847 23.594745
2200 23 -2572.3464 -2644.6346 482.39664 21.051379 23.920149
2300 23 -2572.1743 -2643.3235 481.25163 20.719688 23.86885
2400 24 -2572.003 -2641.285 478.59356 20.175918 23.749762
2500 25 -2571.9544 -2642.3789 482.04175 20.508634 23.904249
2600 26 -2571.5378 -2645.5591 490.12091 21.556075 24.266214
2700 26 -2571.194 -2643.2392 487.04142 20.980609 24.128245
2800 28 -2570.7174 -2640.0345 482.27121 20.186156 23.91453
2900 29 -2570.1078 -2642.3194 488.64361 21.029079 24.200027
3000 30 -2569.629 -2639.2966 484.19967 20.288221 24.000929
3100 31 -2569.2046 -2639.152 485.43842 20.369711 24.056428
3200 32 -2568.7882 -2639.9226 488.49663 20.715389 24.193442
3300 33 -2568.3921 -2642.7345 495.61975 21.649606 24.512574
3400 33 -2567.891 -2642.4061 496.56031 21.699906 24.554713
3500 36 -2567.427 -2639.0374 491.37897 20.853974 24.322578
3600 37 -2566.8768 -2638.0079 490.88541 20.714401 24.300465
3700 37 -2566.2734 -2639.3392 495.18518 21.277842 24.493104
3800 39 -2565.7852 -2641.3533 500.73283 22.006534 24.741652
3900 40 -2565.7265 -2638.1821 495.43581 21.100134 24.504333
4000 40 -2565.6983 -2639.4683 499.03414 21.482923 24.665547
4100 41 -2565.7639 -2639.2719 499.53281 21.406617 24.687888
4200 42 -2565.625 -2640.6103 503.37081 21.836828 24.859839
4300 43 -2565.4337 -2638.9291 501.16899 21.40294 24.761193
4400 44 -2565.2841 -2638.0978 500.53725 21.204407 24.732889
4500 44 -2564.9077 -2638.3346 502.30975 21.382989 24.812301
4600 45 -2564.6232 -2642.1774 511.25728 22.58494 25.213171
4700 46 -2564.1627 -2641.874 512.04261 22.630698 25.248355
4800 47 -2563.7451 -2638.6352 506.82273 21.809095 25.014493
4900 48 -2563.1698 -2638.5762 508.19932 21.959455 25.076167
5000 48 -2562.7311 -2638.9256 510.23315 22.188955 25.167288
5100 49 -2562.1789 -2637.2983 508.42366 21.875875 25.086218
5200 50 -2561.8603 -2638.4362 511.81985 22.300012 25.238375
5300 51 -2561.4518 -2638.6128 513.46746 22.470413 25.312192
5400 52 -2561.0887 -2636.5462 510.54177 21.974325 25.181115
5500 53 -2560.7913 -2637.674 513.91855 22.389358 25.332402
5600 53 -2560.4293 -2635.6344 511.01724 21.900824 25.202416
5700 54 -2559.956 -2638.664 518.41982 22.920936 25.534069
5800 55 -2559.5294 -2636.8718 516.0703 22.523257 25.428805
5900 56 -2559.2184 -2637.7882 518.98207 22.880675 25.559259
6000 57 -2558.7839 -2637.881 520.33211 23.034231 25.619744
6100 57 -2558.2076 -2636.2274 518.42834 22.720496 25.53445
6200 60 -2557.7055 -2635.5853 518.46629 22.679729 25.536151
6300 61 -2557.275 -2635.3449 519.15358 22.735109 25.566943
6400 62 -2556.9861 -2634.0119 517.55898 22.431055 25.495501
6500 63 -2556.6947 -2636.4319 523.44577 23.220628 25.759242
6600 63 -2556.3261 -2633.5874 518.88303 22.499641 25.554822
6700 64 -2556.0983 -2634.3646 521.38252 22.792298 25.666804
6800 65 -2555.7606 -2632.5328 518.78459 22.357197 25.550411
6900 66 -2555.2965 -2634.6317 524.15767 23.103559 25.791137
7000 67 -2554.8934 -2637.194 530.43216 23.967159 26.072249
7100 68 -2554.5446 -2635.57 528.22644 23.595759 25.973427
7200 68 -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 80 -2550.3181 -2631.2702 533.28023 23.574444 26.199849
8600 81 -2549.8887 -2632.7932 537.36071 24.143017 26.382663
8700 82 -2549.4418 -2631.583 536.05745 23.920729 26.324274
8800 83 -2549.0389 -2633.5074 540.85459 24.598449 26.539197
8900 84 -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 89 -2546.9048 -2632.3171 544.87205 24.873305 26.719188
9600 90 -2546.4783 -2631.3151 543.83909 24.705735 26.672909
9700 91 -2546.0177 -2631.6459 545.58652 24.936195 26.751198
9800 92 -2545.5995 -2630.0939 543.46879 24.606005 26.656319
9900 94 -2545.3065 -2628.1317 540.38322 24.119904 26.518079
10000 94 -2545.0477 -2631.2427 547.46396 25.101238 26.835312
Loop time of 94.3615 on 4 procs for 10000 steps with 1440 atoms
Pair time (%) = 42.983 (17.2126)
Neigh time (%) = 21.9303 (8.78199)
Comm time (%) = 74.6241 (29.8832)
Outpt time (%) = 0.564417 (0.226021)
Other time (%) = 109.617 (43.8962)
Pair time (%) = 35.9225 (38.069)
Neigh time (%) = 15.185 (16.0924)
Comm time (%) = 10.9149 (11.5672)
Outpt time (%) = 0.135885 (0.144004)
Other time (%) = 32.2032 (34.1275)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

239
examples/USER/atc/thermal/bar1d_frac_step.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
1152 atoms in group internal
288 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 20 nodes, 5 unique nodes, and 4 elements
@ -16,20 +17,20 @@ ATC: constructing thermal coupling with parameter file Ar_thermal.mat
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 50.3386 Mbytes
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 3.6 -2518.1866 -2595.4493 154.52519 22.500023 24
200 4.8 -2568.5847 -2645.8474 154.52519 22.500023 24
300 5.5 -2559.7999 -2637.0626 154.52519 22.500023 24
400 14 -2558.3822 -2635.6449 154.52519 22.500023 24
Loop time of 13.6329 on 4 procs for 400 steps with 1440 atoms
100 1.2 -2518.1866 -2595.4493 154.52519 22.500023 24
200 2.7 -2568.5847 -2645.8474 154.52519 22.500023 24
300 3.6 -2559.7999 -2637.0626 154.52519 22.500023 24
400 4.4 -2558.3822 -2635.6449 154.52519 22.500023 24
Loop time of 4.43588 on 4 procs for 400 steps with 1440 atoms
Pair time (%) = 1.94422 (14.2612)
Neigh time (%) = 1.12431 (8.24707)
Comm time (%) = 6.77892 (49.7248)
Outpt time (%) = 0.000810146 (0.00594259)
Other time (%) = 3.78462 (27.761)
Pair time (%) = 1.62212 (36.5683)
Neigh time (%) = 0.677991 (15.2843)
Comm time (%) = 1.55124 (34.9704)
Outpt time (%) = 0.000792623 (0.0178684)
Other time (%) = 0.583728 (13.1593)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -50,116 +51,116 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 56.989 Mbytes
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 3.8 -2552.5043 -2632.8749 156.62853 23.405103 24.24501
200 14 -2549.8719 -2634.1326 158.91067 24.537953 24.510846
300 15 -2545.083 -2628.7145 161.33532 24.354702 24.793283
400 17 -2542.0333 -2630.2815 165.63086 25.699172 25.293653
500 26 -2539.6855 -2626.4322 168.67671 25.261904 25.648452
600 29 -2537.684 -2628.9976 171.74862 26.591857 26.006286
700 38 -2534.3129 -2623.8423 174.55244 26.072259 26.332891
800 41 -2533.4405 -2621.8368 176.45846 25.742306 26.554915
900 42 -2534.1228 -2623.6956 178.22609 26.084904 26.760819
1000 46 -2531.8714 -2622.5054 179.14012 26.393948 26.867291
1100 52 -2532.8133 -2624.0546 180.82964 26.57081 27.064097
1200 59 -2529.4099 -2622.3883 182.33958 27.076676 27.239983
1300 63 -2530.8526 -2622.632 183.69362 26.727531 27.39771
1400 65 -2524.224 -2618.001 185.22706 27.309211 27.576333
1500 76 -2528.5455 -2625.7848 186.81972 28.317519 27.761855
1600 80 -2525.517 -2623.0676 188.31399 28.408145 27.935918
1700 87 -2525.1661 -2618.5626 188.27434 27.198421 27.931299
1800 88 -2524.8789 -2622.1289 189.17398 28.320604 28.036093
1900 89 -2521.3182 -2616.9976 189.99006 27.863221 28.131155
2000 99 -2524.9482 -2622.0399 191.26094 28.274519 28.279195
2100 1.1e+02 -2519.3593 -2615.432 192.0516 27.977779 28.371295
2200 1.1e+02 -2520.8632 -2618.5921 192.79971 28.460108 28.45844
2300 1.1e+02 -2517.3073 -2615.3736 193.39264 28.55832 28.527508
2400 1.1e+02 -2520.0587 -2618.6888 194.56198 28.722533 28.66372
2500 1.1e+02 -2523.7628 -2620.4444 193.95494 28.155125 28.593008
2600 1.2e+02 -2520.3049 -2616.8463 193.8447 28.114265 28.580167
2700 1.2e+02 -2518.6173 -2617.33 194.44248 28.746593 28.649799
2800 1.2e+02 -2519.9088 -2619.7533 195.22023 29.076198 28.740396
2900 1.2e+02 -2518.2877 -2617.8408 195.71077 28.991324 28.797537
3000 1.2e+02 -2519.7894 -2619.1288 196.33228 28.929071 28.869935
3100 1.2e+02 -2517.6906 -2618.7609 196.62015 29.433147 28.903467
3200 1.2e+02 -2520.7444 -2617.9402 196.13681 28.304817 28.847164
3300 1.2e+02 -2519.6307 -2615.5967 196.07965 27.946722 28.840507
3400 1.2e+02 -2518.1719 -2616.9329 196.66214 28.76065 28.908359
3500 1.2e+02 -2518.6985 -2616.6925 196.59502 28.537311 28.90054
3600 1.2e+02 -2519.0042 -2618.7537 197.35088 29.048524 28.988587
3700 1.2e+02 -2518.3943 -2616.1502 196.85544 28.467961 28.930875
3800 1.3e+02 -2514.9161 -2613.9237 197.35119 28.832463 28.988623
3900 1.3e+02 -2518.3393 -2617.5157 197.36535 28.881624 28.990272
4000 1.3e+02 -2519.4322 -2618.5633 196.14318 28.868422 28.847906
4100 1.3e+02 -2519.058 -2616.3128 196.64923 28.322019 28.906854
4200 1.3e+02 -2518.7765 -2621.3015 197.08878 29.856777 28.958056
4300 1.3e+02 -2518.2567 -2618.9544 197.14618 29.324669 28.964742
4400 1.3e+02 -2514.8229 -2610.4412 198.37372 27.845463 29.107733
4500 1.3e+02 -2518.6999 -2621.3277 199.20162 29.886727 29.204172
4600 1.3e+02 -2517.9045 -2615.9276 198.4982 28.545758 29.122233
4700 1.3e+02 -2516.7228 -2615.8136 198.68483 28.856684 29.143974
4800 1.4e+02 -2520.2107 -2619.749 198.0603 28.986989 29.071224
4900 1.4e+02 -2517.4831 -2618.4664 198.0633 29.407828 29.071574
5000 1.4e+02 -2518.3202 -2618.3372 198.00689 29.126411 29.065003
5100 1.4e+02 -2517.7374 -2615.8784 198.14951 28.580106 29.081616
5200 1.4e+02 -2519.2208 -2617.7451 197.42033 28.691739 28.996677
5300 1.4e+02 -2517.6707 -2617.7618 197.94662 29.147992 29.057983
5400 1.4e+02 -2516.8563 -2616.1453 196.81438 28.914436 28.926093
5500 1.4e+02 -2518.1049 -2615.5854 196.97376 28.387729 28.944658
5600 1.4e+02 -2519.4547 -2617.9107 196.82232 28.67181 28.927017
5700 1.4e+02 -2515.4908 -2614.9193 198.10022 28.955028 29.075874
5800 1.4e+02 -2517.5156 -2614.7566 199.09678 28.317986 29.19196
5900 1.4e+02 -2514.4073 -2611.889 199.59808 28.38812 29.250354
6000 1.5e+02 -2515.9884 -2617.0167 199.84825 29.420913 29.279495
6100 1.5e+02 -2519.0803 -2616.8917 198.58963 28.484096 29.132884
6200 1.5e+02 -2520.7756 -2615.8458 196.59931 27.685828 28.90104
6300 1.5e+02 -2523.3359 -2619.8562 195.68645 28.108116 28.794704
6400 1.5e+02 -2520.2637 -2618.5459 195.57653 28.621217 28.7819
6500 1.5e+02 -2517.5582 -2617.516 196.18102 29.109158 28.852314
6600 1.6e+02 -2517.2535 -2616.6764 196.40618 28.953418 28.878542
6700 1.6e+02 -2519.3703 -2618.718 197.16334 28.931504 28.966741
6800 1.6e+02 -2518.4833 -2615.1878 197.01299 28.161747 28.949228
6900 1.7e+02 -2520.6821 -2618.6087 196.52515 28.517655 28.892402
7000 1.7e+02 -2520.5353 -2616.7065 195.86855 28.006459 28.815917
7100 1.7e+02 -2517.9476 -2620.0888 195.84161 29.745001 28.812778
7200 1.7e+02 -2520.3188 -2619.9923 196.29834 29.026379 28.865981
7300 1.7e+02 -2520.019 -2617.5856 196.51155 28.412825 28.890817
7400 1.7e+02 -2517.3548 -2615.9011 196.63984 28.698129 28.905761
7500 1.7e+02 -2519.1854 -2614.7882 197.14349 27.84093 28.964429
7600 1.7e+02 -2520.2412 -2618.2459 196.4216 28.540386 28.880339
7700 1.7e+02 -2519.5564 -2619.0182 196.41019 28.964734 28.87901
7800 1.7e+02 -2515.8187 -2614.3055 196.96013 28.680787 28.94307
7900 1.7e+02 -2517.7437 -2618.3389 197.99869 29.294776 29.064048
8000 1.7e+02 -2516.1958 -2615.3797 198.1845 28.883784 29.085692
8100 1.8e+02 -2512.7208 -2611.2195 199.13814 28.684256 29.196778
8200 1.8e+02 -2512.9493 -2612.2569 199.29238 28.91983 29.214744
8300 1.8e+02 -2513.7878 -2615.9616 199.93983 29.754506 29.290163
8400 1.8e+02 -2513.8883 -2612.4143 200.2124 28.692219 29.321914
8500 1.8e+02 -2513.5448 -2613.6577 201.25162 29.154345 29.442968
8600 1.8e+02 -2514.0373 -2615.8877 201.30457 29.660325 29.449136
8700 1.8e+02 -2516.4725 -2617.5851 202.01401 29.445459 29.531776
8800 1.8e+02 -2512.447 -2613.6919 202.6094 29.483999 29.601131
8900 1.8e+02 -2511.2282 -2614.8801 203.35526 30.18495 29.688013
9000 1.8e+02 -2513.6189 -2614.7829 203.42457 29.460443 29.696086
9100 1.8e+02 -2516.2403 -2616.7038 203.00618 29.256458 29.647349
9200 1.8e+02 -2513.5758 -2614.8621 202.67684 29.496061 29.608986
9300 1.9e+02 -2511.9519 -2611.571 202.93946 29.010549 29.639577
9400 1.9e+02 -2512.0828 -2613.4151 202.91769 29.509457 29.637042
9500 2e+02 -2513.3277 -2613.1558 203.15617 29.071383 29.664821
9600 2e+02 -2511.4011 -2613.9597 203.2571 29.866546 29.676579
9700 2e+02 -2512.7013 -2612.2983 202.78084 29.004111 29.621101
9800 2.1e+02 -2511.842 -2613.6997 203.42265 29.662439 29.695862
9900 2.1e+02 -2514.1908 -2615.9923 202.92404 29.646084 29.637782
10000 2.2e+02 -2515.2188 -2615.5109 202.63891 29.206539 29.604568
Loop time of 218.096 on 4 procs for 10000 steps with 1440 atoms
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 2.6 -2542.0333 -2630.2815 165.63086 25.699172 25.293653
500 3.3 -2539.6855 -2626.4322 168.67671 25.261904 25.648452
600 3.9 -2537.684 -2628.9976 171.74862 26.591857 26.006286
700 4.5 -2534.3129 -2623.8423 174.55244 26.072259 26.332891
800 5.2 -2533.4405 -2621.8368 176.45846 25.742306 26.554915
900 5.8 -2534.1228 -2623.6956 178.22609 26.084904 26.760819
1000 6.5 -2531.8714 -2622.5054 179.14012 26.393948 26.867291
1100 7.1 -2532.8133 -2624.0546 180.82964 26.57081 27.064097
1200 7.8 -2529.4099 -2622.3883 182.33958 27.076676 27.239983
1300 8.4 -2530.8526 -2622.632 183.69362 26.727531 27.39771
1400 9.1 -2524.224 -2618.001 185.22706 27.309211 27.576333
1500 9.7 -2528.5455 -2625.7848 186.81972 28.317519 27.761855
1600 10 -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 12 -2521.3182 -2616.9976 189.99006 27.863221 28.131155
2000 13 -2524.9482 -2622.0399 191.26094 28.274519 28.279195
2100 14 -2519.3593 -2615.432 192.0516 27.977779 28.371295
2200 16 -2520.8632 -2618.5921 192.79971 28.460108 28.45844
2300 19 -2517.3073 -2615.3736 193.39264 28.55832 28.527508
2400 19 -2520.0587 -2618.6888 194.56198 28.722533 28.66372
2500 20 -2523.7628 -2620.4444 193.95494 28.155125 28.593008
2600 20 -2520.3049 -2616.8463 193.8447 28.114265 28.580167
2700 21 -2518.6173 -2617.33 194.44248 28.746593 28.649799
2800 22 -2519.9088 -2619.7533 195.22023 29.076198 28.740396
2900 22 -2518.2877 -2617.8408 195.71077 28.991324 28.797537
3000 23 -2519.7894 -2619.1288 196.33228 28.929071 28.869935
3100 24 -2517.6906 -2618.7609 196.62015 29.433147 28.903467
3200 25 -2520.7444 -2617.9402 196.13681 28.304817 28.847164
3300 26 -2519.6307 -2615.5967 196.07965 27.946722 28.840507
3400 28 -2518.1719 -2616.9329 196.66214 28.76065 28.908359
3500 29 -2518.6985 -2616.6925 196.59502 28.537311 28.90054
3600 30 -2519.0042 -2618.7537 197.35088 29.048524 28.988587
3700 32 -2518.3943 -2616.1502 196.85544 28.467961 28.930875
3800 33 -2514.9161 -2613.9237 197.35119 28.832463 28.988623
3900 34 -2518.3393 -2617.5157 197.36535 28.881624 28.990272
4000 36 -2519.4322 -2618.5633 196.14318 28.868422 28.847906
4100 37 -2519.058 -2616.3128 196.64923 28.322019 28.906854
4200 38 -2518.7765 -2621.3015 197.08878 29.856777 28.958056
4300 39 -2518.2567 -2618.9544 197.14618 29.324669 28.964742
4400 39 -2514.8229 -2610.4412 198.37372 27.845463 29.107733
4500 40 -2518.6999 -2621.3277 199.20162 29.886727 29.204172
4600 41 -2517.9045 -2615.9276 198.4982 28.545758 29.122233
4700 41 -2516.7228 -2615.8136 198.68483 28.856684 29.143974
4800 42 -2520.2107 -2619.749 198.0603 28.986989 29.071224
4900 43 -2517.4831 -2618.4664 198.0633 29.407828 29.071574
5000 43 -2518.3202 -2618.3372 198.00689 29.126411 29.065003
5100 44 -2517.7374 -2615.8784 198.14951 28.580106 29.081616
5200 45 -2519.2208 -2617.7451 197.42033 28.691739 28.996677
5300 45 -2517.6707 -2617.7618 197.94662 29.147992 29.057983
5400 46 -2516.8563 -2616.1453 196.81438 28.914436 28.926093
5500 47 -2518.1049 -2615.5854 196.97376 28.387729 28.944658
5600 47 -2519.4547 -2617.9107 196.82232 28.67181 28.927017
5700 48 -2515.4908 -2614.9193 198.10022 28.955028 29.075874
5800 49 -2517.5156 -2614.7566 199.09678 28.317986 29.19196
5900 49 -2514.4073 -2611.889 199.59808 28.38812 29.250354
6000 50 -2515.9884 -2617.0167 199.84825 29.420913 29.279495
6100 50 -2519.0803 -2616.8917 198.58963 28.484096 29.132884
6200 51 -2520.7756 -2615.8458 196.59931 27.685828 28.90104
6300 52 -2523.3359 -2619.8562 195.68645 28.108116 28.794704
6400 52 -2520.2637 -2618.5459 195.57653 28.621217 28.7819
6500 53 -2517.5582 -2617.516 196.18102 29.109158 28.852314
6600 54 -2517.2535 -2616.6764 196.40618 28.953418 28.878542
6700 55 -2519.3703 -2618.718 197.16334 28.931504 28.966741
6800 56 -2518.4833 -2615.1878 197.01299 28.161747 28.949228
6900 57 -2520.6821 -2618.6087 196.52515 28.517655 28.892402
7000 59 -2520.5353 -2616.7065 195.86855 28.006459 28.815917
7100 59 -2517.9476 -2620.0888 195.84161 29.745001 28.812778
7200 60 -2520.3188 -2619.9923 196.29834 29.026379 28.865981
7300 61 -2520.019 -2617.5856 196.51155 28.412825 28.890817
7400 61 -2517.3548 -2615.9011 196.63984 28.698129 28.905761
7500 62 -2519.1854 -2614.7882 197.14349 27.84093 28.964429
7600 63 -2520.2412 -2618.2459 196.4216 28.540386 28.880339
7700 63 -2519.5564 -2619.0182 196.41019 28.964734 28.87901
7800 64 -2515.8187 -2614.3055 196.96013 28.680787 28.94307
7900 65 -2517.7437 -2618.3389 197.99869 29.294776 29.064048
8000 65 -2516.1958 -2615.3797 198.1845 28.883784 29.085692
8100 66 -2512.7208 -2611.2195 199.13814 28.684256 29.196778
8200 67 -2512.9493 -2612.2569 199.29238 28.91983 29.214744
8300 67 -2513.7878 -2615.9616 199.93983 29.754506 29.290163
8400 68 -2513.8883 -2612.4143 200.2124 28.692219 29.321914
8500 69 -2513.5448 -2613.6577 201.25162 29.154345 29.442968
8600 69 -2514.0373 -2615.8877 201.30457 29.660325 29.449136
8700 70 -2516.4725 -2617.5851 202.01401 29.445459 29.531776
8800 71 -2512.447 -2613.6919 202.6094 29.483999 29.601131
8900 71 -2511.2282 -2614.8801 203.35526 30.18495 29.688013
9000 72 -2513.6189 -2614.7829 203.42457 29.460443 29.696086
9100 73 -2516.2403 -2616.7038 203.00618 29.256458 29.647349
9200 73 -2513.5758 -2614.8621 202.67684 29.496061 29.608986
9300 74 -2511.9519 -2611.571 202.93946 29.010549 29.639577
9400 75 -2512.0828 -2613.4151 202.91769 29.509457 29.637042
9500 75 -2513.3277 -2613.1558 203.15617 29.071383 29.664821
9600 76 -2511.4011 -2613.9597 203.2571 29.866546 29.676579
9700 77 -2512.7013 -2612.2983 202.78084 29.004111 29.621101
9800 77 -2511.842 -2613.6997 203.42265 29.662439 29.695862
9900 80 -2514.1908 -2615.9923 202.92404 29.646084 29.637782
10000 80 -2515.2188 -2615.5109 202.63891 29.206539 29.604568
Loop time of 80.3557 on 4 procs for 10000 steps with 1440 atoms
Pair time (%) = 41.8422 (19.1852)
Neigh time (%) = 20.5497 (9.4223)
Comm time (%) = 67.489 (30.9446)
Outpt time (%) = 0.374106 (0.171532)
Other time (%) = 87.8413 (40.2764)
Pair time (%) = 35.726 (44.4599)
Neigh time (%) = 14.7992 (18.4172)
Comm time (%) = 12.8219 (15.9564)
Outpt time (%) = 0.029608 (0.0368462)
Other time (%) = 16.9789 (21.1297)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

139
examples/USER/atc/thermal/bar1d_hoover.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
1728 atoms in group internal
288 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
@ -19,20 +20,20 @@ ATC: constructing thermal coupling with parameter file Ar_thermal.mat
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 94.9757 Mbytes
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 1.4 -3633.2821 -3735.9436 412.06718 19.931021 20
200 2.5 -3633.7032 -3745.5364 412.06718 21.711641 20
300 3.8 -3633.3886 -3737.9656 412.06718 20.30289 20
400 4.8 -3633.276 -3743.2469 412.06718 21.350106 20
Loop time of 4.81586 on 4 procs for 400 steps with 2016 atoms
100 2 -3633.2821 -3735.9436 412.06718 19.931021 20
200 3.1 -3633.7032 -3745.5364 412.06718 21.711641 20
300 4.7 -3633.3886 -3737.9656 412.06718 20.30289 20
400 6.1 -3633.276 -3743.2469 412.06718 21.350106 20
Loop time of 6.05352 on 4 procs for 400 steps with 2016 atoms
Pair time (%) = 2.08209 (43.2341)
Neigh time (%) = 0.873464 (18.1372)
Comm time (%) = 0.629725 (13.0761)
Outpt time (%) = 0.00164068 (0.0340682)
Other time (%) = 1.22894 (25.5186)
Pair time (%) = 2.52706 (41.7453)
Neigh time (%) = 1.08239 (17.8804)
Comm time (%) = 0.914778 (15.1115)
Outpt time (%) = 0.00159127 (0.0262866)
Other time (%) = 1.5277 (25.2366)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -53,66 +54,66 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 101.722 Mbytes
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 2.3 -3630.978 -3736.759 437.07782 20.536657 21.889764
300 4.5 -3630.2807 -3738.4664 441.08703 21.003524 22.069386
400 5.8 -3628.7648 -3738.253 445.01494 21.256382 22.245365
500 7.2 -3628.6774 -3736.2098 448.44051 20.876689 22.398838
600 8.3 -3629.0146 -3738.7086 451.21751 21.296345 22.523254
700 9.5 -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
1100 14 -3625.5617 -3736.2377 463.50068 21.486986 23.073567
1200 15 -3625.1174 -3735.9751 466.03 21.522261 23.186887
1300 25 -3623.7322 -3738.0095 468.52626 22.186143 23.298725
1400 35 -3622.477 -3733.4261 471.32308 21.540006 23.424029
1500 38 -3620.9818 -3734.3366 474.23412 22.007035 23.55445
1600 44 -3619.2598 -3731.8302 477.03372 21.854767 23.679878
1700 49 -3617.6892 -3731.965 479.84714 22.185839 23.805926
1800 59 -3616.4338 -3730.6552 482.89708 22.175296 23.94257
1900 60 -3614.9486 -3731.4426 485.8722 22.616502 24.075862
2000 62 -3612.9578 -3730.0656 488.82273 22.735673 24.208052
2100 72 -3611.6636 -3730.1037 491.71943 22.994329 24.337831
2200 74 -3609.638 -3726.0041 494.55968 22.591684 24.465081
2300 83 -3607.7636 -3726.2043 497.44291 22.994443 24.594256
2400 85 -3606.1931 -3729.5114 500.355 23.9414 24.724724
2500 86 -3605.654 -3728.5288 502.92122 23.85529 24.839697
2600 96 -3604.6683 -3726.5822 505.03954 23.668739 24.934602
2700 97 -3603.4727 -3727.5047 507.08456 24.079967 25.026224
2800 1.1e+02 -3601.3844 -3722.0574 509.55631 23.42783 25.136963
2900 1.1e+02 -3599.1203 -3724.1692 512.37703 24.277383 25.263338
3000 1.2e+02 -3597.4403 -3722.913 515.29334 24.359653 25.393995
3100 1.2e+02 -3596.4637 -3721.0822 517.95476 24.193817 25.513233
3200 1.3e+02 -3595.7063 -3720.5662 520.17135 24.240706 25.612541
3300 1.3e+02 -3594.7208 -3723.5103 522.05786 25.003593 25.697061
3400 1.4e+02 -3595.1342 -3723.1049 523.68038 24.844616 25.769754
3500 1.5e+02 -3594.1992 -3722.8206 524.96184 24.970947 25.827166
3600 1.5e+02 -3592.921 -3718.6757 526.62229 24.414414 25.901558
3700 1.5e+02 -3592.0787 -3722.0021 528.37927 25.223739 25.980275
3800 1.6e+02 -3591.4326 -3720.3866 529.9943 25.035536 26.052632
3900 1.7e+02 -3591.1339 -3719.2518 531.21478 24.873215 26.107312
4000 1.7e+02 -3588.7466 -3717.6921 532.70635 25.033882 26.174138
4100 1.8e+02 -3586.8667 -3716.2661 534.88978 25.121998 26.27196
4200 1.8e+02 -3585.4841 -3715.0705 537.1895 25.158292 26.374993
4300 1.9e+02 -3583.4751 -3715.4056 539.48252 25.613395 26.477725
4400 2e+02 -3582.8059 -3716.1375 541.63579 25.885404 26.574196
4500 2e+02 -3582.2104 -3717.0156 543.25614 26.171504 26.646792
4600 2e+02 -3580.8062 -3712.9347 545.04092 25.65184 26.726754
4700 2.1e+02 -3579.0105 -3714.252 547.03816 26.256204 26.816235
4800 2.1e+02 -3577.652 -3714.1416 549.10337 26.49851 26.908761
4900 2.2e+02 -3576.446 -3714.0514 551.00751 26.715137 26.994071
5000 2.2e+02 -3574.4655 -3713.6631 553.07998 27.024264 27.086922
Loop time of 224.114 on 4 procs for 5000 steps with 2016 atoms
100 1.5 -3633.0184 -3737.5606 433.0597 20.296137 21.709743
200 2.7 -3630.978 -3736.759 437.07782 20.536657 21.889764
300 3.8 -3630.2807 -3738.4664 441.08703 21.003524 22.069386
400 5 -3628.7648 -3738.253 445.01494 21.256382 22.245365
500 6.1 -3628.6774 -3736.2098 448.44051 20.876689 22.398838
600 7.3 -3629.0146 -3738.7086 451.21751 21.296345 22.523254
700 8.4 -3629.4762 -3735.9701 453.6179 20.675069 22.630797
800 9.6 -3628.5517 -3737.9603 455.96852 21.240918 22.73611
900 11 -3627.9946 -3734.9525 458.36001 20.765138 22.843254
1000 12 -3627.1175 -3734.63 460.8795 20.872814 22.956133
1100 13 -3625.5617 -3736.2377 463.50068 21.486986 23.073567
1200 14 -3625.1174 -3735.9751 466.03 21.522261 23.186887
1300 15 -3623.7322 -3738.0095 468.52626 22.186143 23.298725
1400 17 -3622.477 -3733.4261 471.32308 21.540006 23.424029
1500 18 -3620.9818 -3734.3366 474.23412 22.007035 23.55445
1600 20 -3619.2598 -3731.8302 477.03372 21.854767 23.679878
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 25 -3612.9578 -3730.0656 488.82273 22.735673 24.208052
2100 26 -3611.6636 -3730.1037 491.71943 22.994329 24.337831
2200 27 -3609.638 -3726.0041 494.55968 22.591684 24.465081
2300 29 -3607.7636 -3726.2043 497.44291 22.994443 24.594256
2400 30 -3606.1931 -3729.5114 500.355 23.9414 24.724724
2500 31 -3605.654 -3728.5288 502.92122 23.85529 24.839697
2600 32 -3604.6683 -3726.5822 505.03954 23.668739 24.934602
2700 33 -3603.4727 -3727.5047 507.08456 24.079967 25.026224
2800 34 -3601.3844 -3722.0574 509.55631 23.42783 25.136963
2900 35 -3599.1203 -3724.1692 512.37703 24.277383 25.263338
3000 37 -3597.4403 -3722.913 515.29334 24.359653 25.393995
3100 38 -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
3600 45 -3592.921 -3718.6757 526.62229 24.414414 25.901558
3700 46 -3592.0787 -3722.0021 528.37927 25.223739 25.980275
3800 47 -3591.4326 -3720.3866 529.9943 25.035536 26.052632
3900 48 -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 53 -3583.4751 -3715.4056 539.48252 25.613395 26.477725
4400 54 -3582.8059 -3716.1375 541.63579 25.885404 26.574196
4500 55 -3582.2104 -3717.0156 543.25614 26.171504 26.646792
4600 57 -3580.8062 -3712.9347 545.04092 25.65184 26.726754
4700 59 -3579.0105 -3714.252 547.03816 26.256204 26.816235
4800 61 -3577.652 -3714.1416 549.10337 26.49851 26.908761
4900 62 -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 63.3262 on 4 procs for 5000 steps with 2016 atoms
Pair time (%) = 32.9838 (14.7175)
Neigh time (%) = 16.9606 (7.56785)
Comm time (%) = 45.4395 (20.2752)
Outpt time (%) = 0.171835 (0.0766732)
Other time (%) = 128.558 (57.3628)
Pair time (%) = 26.0017 (41.06)
Neigh time (%) = 10.9812 (17.3406)
Comm time (%) = 6.43289 (10.1583)
Outpt time (%) = 0.0581525 (0.0918301)
Other time (%) = 19.8522 (31.3492)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0

247
examples/USER/atc/thermal/bar1d_interpolate.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
1152 atoms in group internal
288 atoms in group ghost
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
ATC: created uniform mesh with 52 nodes, 13 unique nodes, and 12 elements
@ -16,20 +17,20 @@ ATC: constructing thermal coupling with parameter file Ar_thermal.mat
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 91.5825 Mbytes
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 0.74 -2537.6764 -2606.3542 412.06718 20 20
200 1.5 -2584.8754 -2653.5532 412.06718 20 20
100 0.88 -2537.6764 -2606.3542 412.06718 20 20
200 1.6 -2584.8754 -2653.5532 412.06718 20 20
300 2.3 -2575.3126 -2643.9904 412.06718 20 20
400 3.2 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 3.18614 on 4 procs for 400 steps with 1440 atoms
400 3.1 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 3.06855 on 4 procs for 400 steps with 1440 atoms
Pair time (%) = 1.44382 (45.3157)
Neigh time (%) = 0.593548 (18.6291)
Comm time (%) = 0.384184 (12.058)
Outpt time (%) = 0.00157028 (0.0492849)
Other time (%) = 0.763013 (23.9479)
Pair time (%) = 1.409 (45.9176)
Neigh time (%) = 0.584351 (19.0433)
Comm time (%) = 0.296322 (9.65677)
Outpt time (%) = 0.00154495 (0.050348)
Other time (%) = 0.777323 (25.332)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -49,17 +50,17 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 96.3294 Mbytes
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 1.1 -2573.5342 -2643.6832 433.11971 20.428433 21.712432
Loop time of 1.09966 on 4 procs for 100 steps with 1440 atoms
500 0.86 -2573.5342 -2643.6832 433.11971 20.428433 21.712432
Loop time of 0.861384 on 4 procs for 100 steps with 1440 atoms
Pair time (%) = 0.359811 (32.7203)
Neigh time (%) = 0.172976 (15.73)
Comm time (%) = 0.139441 (12.6804)
Outpt time (%) = 0.000396669 (0.0360721)
Other time (%) = 0.427031 (38.8331)
Pair time (%) = 0.347519 (40.3442)
Neigh time (%) = 0.144495 (16.7747)
Comm time (%) = 0.0460782 (5.34932)
Outpt time (%) = 0.000386775 (0.0449015)
Other time (%) = 0.322906 (37.4868)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -80,116 +81,116 @@ Dangerous builds = 0
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 96.3294 Mbytes
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 0.88 -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 4.4 -2572.8845 -2643.9862 447.90976 20.705853 22.375059
100 1 -2573.5097 -2644.702 436.57572 20.732249 21.867268
200 2.1 -2573.5112 -2641.7502 439.66841 19.872211 22.005828
300 3 -2573.3491 -2646.3078 442.69161 21.246649 22.141274
400 4.1 -2573.2822 -2641.2514 445.36751 19.793633 22.261161
500 5.1 -2572.8845 -2643.9862 447.90976 20.705853 22.375059
600 6 -2572.6755 -2641.3224 450.33699 19.990965 22.483804
700 6.8 -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
1000 14 -2571.0496 -2643.7527 458.82574 21.172182 22.86412
1100 21 -2570.5809 -2641.69 460.75038 20.708018 22.950348
1200 22 -2570.1887 -2641.7751 462.58586 20.847009 23.032581
1300 22 -2569.6728 -2640.1746 464.33069 20.531153 23.110754
1400 23 -2569.1102 -2641.2988 465.97998 21.022351 23.184646
1500 24 -2568.6933 -2641.6758 467.72853 21.25356 23.262985
1600 25 -2568.3126 -2639.4799 469.33389 20.724972 23.334908
1700 26 -2567.8917 -2641.4173 470.85034 21.411743 23.402849
1800 27 -2567.416 -2642.3747 472.3574 21.829085 23.470369
1900 28 -2567.0152 -2640.9335 473.92673 21.526078 23.540678
2000 28 -2566.5969 -2640.5435 475.40816 21.534312 23.607049
2100 31 -2566.1052 -2638.4679 476.80477 21.073068 23.66962
2200 31 -2565.5495 -2641.5032 478.14213 22.118844 23.729537
2300 32 -2565.1398 -2639.5956 479.53019 21.682594 23.791726
2400 33 -2564.732 -2637.9249 480.87877 21.314827 23.852145
2500 34 -2564.3944 -2638.6441 482.2304 21.622593 23.912701
2600 35 -2563.8222 -2641.7424 483.47432 22.691525 23.968431
2700 36 -2563.3329 -2639.2173 484.77559 22.098628 24.026731
2800 37 -2562.8806 -2636.6059 486.01573 21.469866 24.082292
2900 38 -2562.3465 -2638.8817 487.25366 22.288159 24.137755
3000 39 -2561.8757 -2635.0869 488.43148 21.320176 24.190523
3100 39 -2561.4471 -2635.1227 489.60154 21.455403 24.242945
3200 40 -2561.0263 -2636.215 490.82935 21.896066 24.297953
3300 41 -2560.5777 -2639.0266 491.97068 22.845446 24.349088
3400 46 -2560.0712 -2638.4176 493.06997 22.815602 24.398338
3500 48 -2559.6348 -2634.4135 494.16582 21.776629 24.447435
3600 51 -2559.1842 -2635.4811 495.30605 22.218778 24.49852
3700 52 -2558.7086 -2636.2754 496.34541 22.588602 24.545086
3800 59 -2558.2562 -2636.6903 497.40496 22.841163 24.592556
3900 62 -2557.9356 -2635.0878 498.49911 22.467843 24.641576
4000 65 -2557.6063 -2635.2544 499.51434 22.612267 24.687061
4100 75 -2557.2943 -2635.0249 500.49246 22.636293 24.730882
4200 79 -2556.9353 -2635.4961 501.50868 22.878043 24.776412
4300 86 -2556.6277 -2635.8313 502.53051 23.065232 24.822192
4400 87 -2556.3739 -2632.5904 503.57744 22.195375 24.869096
4500 88 -2556.0212 -2633.6191 504.49147 22.59766 24.910047
4600 94 -2555.6736 -2637.0356 505.44829 23.693808 24.952915
4700 1e+02 -2555.3469 -2635.8282 506.40204 23.437311 24.995645
4800 1.1e+02 -2555.0683 -2637.0806 507.39281 23.883194 25.040034
4900 1.1e+02 -2554.6933 -2634.0013 508.23979 23.095678 25.07798
5000 1.1e+02 -2554.4138 -2634.5914 509.20047 23.34888 25.121021
5100 1.2e+02 -2554.0316 -2631.8029 510.10292 22.648143 25.161453
5200 1.2e+02 -2553.7548 -2635.4247 511.03731 23.783481 25.203316
5300 1.2e+02 -2553.3812 -2634.282 511.87478 23.559504 25.240836
5400 1.2e+02 -2553.0678 -2632.9241 512.77374 23.255322 25.281111
5500 1.3e+02 -2552.7082 -2634.3549 513.6816 23.776717 25.321786
5600 1.4e+02 -2552.3171 -2634.1375 514.44071 23.827315 25.355796
5700 1.4e+02 -2551.9607 -2631.5049 515.35773 23.164428 25.39688
5800 1.5e+02 -2551.496 -2633.1155 516.19921 23.768789 25.43458
5900 1.5e+02 -2551.2035 -2632.1116 517.07471 23.561628 25.473805
6000 1.5e+02 -2550.7722 -2637.2148 517.87274 25.173338 25.509558
6100 1.6e+02 -2550.3729 -2635.223 518.677 24.709601 25.545591
6200 1.6e+02 -2550.0239 -2633.7077 519.50465 24.369948 25.582672
6300 1.6e+02 -2549.7022 -2634.9153 520.32051 24.815296 25.619224
6400 1.6e+02 -2549.2302 -2630.2767 521.18099 23.601923 25.657775
6500 1.7e+02 -2548.7701 -2632.1853 521.991 24.291732 25.694065
6600 1.8e+02 -2548.3382 -2629.8213 522.69988 23.729068 25.725825
6700 1.8e+02 -2547.9544 -2634.3457 523.47285 25.158407 25.760456
6800 1.8e+02 -2547.6099 -2632.3242 524.24129 24.670057 25.794884
6900 1.8e+02 -2547.3857 -2630.1042 524.9806 24.088828 25.828006
7000 1.9e+02 -2547.1211 -2631.9693 525.7776 24.70903 25.863714
7100 1.9e+02 -2546.7539 -2631.6181 526.45984 24.713697 25.89428
7200 2e+02 -2546.4777 -2629.7492 527.21059 24.249884 25.927915
7300 2e+02 -2546.2406 -2629.7818 528.01912 24.32843 25.964139
7400 2e+02 -2545.9694 -2632.4927 528.64586 25.196846 25.992218
7500 2.1e+02 -2545.8619 -2630.0613 529.38653 24.520088 26.025402
7600 2.2e+02 -2545.7138 -2632.8388 530.16874 25.372085 26.060447
7700 2.3e+02 -2545.4529 -2628.921 530.86231 24.307131 26.09152
7800 2.3e+02 -2545.166 -2629.3814 531.58154 24.524736 26.123743
7900 2.4e+02 -2544.8001 -2625.4882 532.26268 23.497557 26.15426
8000 2.4e+02 -2544.4118 -2628.3746 532.9236 24.451192 26.183871
8100 2.4e+02 -2544.1166 -2629.2914 533.60356 24.804137 26.214334
8200 2.5e+02 -2543.7942 -2627.1091 534.28788 24.262513 26.244994
8300 2.5e+02 -2543.4804 -2630.0029 534.94382 25.196642 26.274381
8400 2.5e+02 -2543.104 -2632.0263 535.55146 25.895456 26.301605
8500 2.6e+02 -2542.7117 -2627.3589 536.21003 24.650511 26.33111
8600 2.6e+02 -2542.3628 -2627.7464 536.92095 24.86496 26.362961
8700 2.7e+02 -2542.0845 -2628.3592 537.58922 25.124445 26.392901
8800 2.7e+02 -2541.7327 -2628.2907 538.11331 25.206956 26.416381
8900 2.8e+02 -2541.5205 -2628.8127 538.78583 25.420763 26.446512
9000 2.8e+02 -2541.4308 -2628.532 539.48656 25.36513 26.477906
9100 2.8e+02 -2541.3427 -2624.8856 540.08761 24.328917 26.504834
9200 2.8e+02 -2541.2405 -2626.8739 540.65481 24.937701 26.530246
9300 2.8e+02 -2541.1638 -2628.2134 541.35281 25.350118 26.561518
9400 2.8e+02 -2541.0394 -2629.2501 541.97029 25.688239 26.589183
9500 2.8e+02 -2540.8064 -2629.0064 542.46763 25.685128 26.611465
9600 2.8e+02 -2540.6384 -2628.7742 543.13578 25.666436 26.641399
9700 2.9e+02 -2540.3957 -2628.1981 543.7668 25.56933 26.669671
9800 2.9e+02 -2540.1324 -2627.8582 544.32985 25.547048 26.694896
9900 2.9e+02 -2539.8497 -2629.5669 544.90695 26.12696 26.720752
10000 2.9e+02 -2539.5955 -2628.0303 545.50615 25.753491 26.747597
Loop time of 288.276 on 4 procs for 10000 steps with 1440 atoms
900 8.5 -2571.4933 -2642.7882 456.85387 20.762116 22.775775
1000 9.4 -2571.0496 -2643.7527 458.82574 21.172182 22.86412
1100 10 -2570.5809 -2641.69 460.75038 20.708018 22.950348
1200 11 -2570.1887 -2641.7751 462.58586 20.847009 23.032581
1300 12 -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 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
2300 24 -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
2600 26 -2563.8222 -2641.7424 483.47432 22.691525 23.968431
2700 27 -2563.3329 -2639.2173 484.77559 22.098628 24.026731
2800 28 -2562.8806 -2636.6059 486.01573 21.469866 24.082292
2900 29 -2562.3465 -2638.8817 487.25366 22.288159 24.137755
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 31 -2561.0263 -2636.215 490.82935 21.896066 24.297953
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 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
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 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 51 -2553.7548 -2635.4247 511.03731 23.783481 25.203316
5300 52 -2553.3812 -2634.282 511.87478 23.559504 25.240836
5400 53 -2553.0678 -2632.9241 512.77374 23.255322 25.281111
5500 54 -2552.7082 -2634.3549 513.6816 23.776717 25.321786
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 58 -2551.496 -2633.1155 516.19921 23.768789 25.43458
5900 58 -2551.2035 -2632.1116 517.07471 23.561628 25.473805
6000 60 -2550.7722 -2637.2148 517.87274 25.173338 25.509558
6100 61 -2550.3729 -2635.223 518.677 24.709601 25.545591
6200 62 -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 67 -2547.6099 -2632.3242 524.24129 24.670057 25.794884
6900 68 -2547.3857 -2630.1042 524.9806 24.088828 25.828006
7000 69 -2547.1211 -2631.9693 525.7776 24.70903 25.863714
7100 69 -2546.7539 -2631.6181 526.45984 24.713697 25.89428
7200 70 -2546.4777 -2629.7492 527.21059 24.249884 25.927915
7300 71 -2546.2406 -2629.7818 528.01912 24.32843 25.964139
7400 72 -2545.9694 -2632.4927 528.64586 25.196846 25.992218
7500 73 -2545.8619 -2630.0613 529.38653 24.520088 26.025402
7600 74 -2545.7138 -2632.8388 530.16874 25.372085 26.060447
7700 75 -2545.4529 -2628.921 530.86231 24.307131 26.09152
7800 77 -2545.166 -2629.3814 531.58154 24.524736 26.123743
7900 78 -2544.8001 -2625.4882 532.26268 23.497557 26.15426
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
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 89 -2541.3427 -2624.8856 540.08761 24.328917 26.504834
9200 90 -2541.2405 -2626.8739 540.65481 24.937701 26.530246
9300 91 -2541.1638 -2628.2134 541.35281 25.350118 26.561518
9400 91 -2541.0394 -2629.2501 541.97029 25.688239 26.589183
9500 92 -2540.8064 -2629.0064 542.46763 25.685128 26.611465
9600 93 -2540.6384 -2628.7742 543.13578 25.666436 26.641399
9700 94 -2540.3957 -2628.1981 543.7668 25.56933 26.669671
9800 95 -2540.1324 -2627.8582 544.32985 25.547048 26.694896
9900 97 -2539.8497 -2629.5669 544.90695 26.12696 26.720752
10000 98 -2539.5955 -2628.0303 545.50615 25.753491 26.747597
Loop time of 97.6112 on 4 procs for 10000 steps with 1440 atoms
Pair time (%) = 43.2003 (14.9858)
Neigh time (%) = 21.8684 (7.58594)
Comm time (%) = 65.1973 (22.6163)
Outpt time (%) = 0.233757 (0.0810881)
Other time (%) = 157.776 (54.7309)
Pair time (%) = 35.997 (36.8779)
Neigh time (%) = 15.2231 (15.5957)
Comm time (%) = 8.83447 (9.05068)
Outpt time (%) = 0.0810515 (0.083035)
Other time (%) = 37.4755 (38.3927)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

273
examples/USER/atc/thermal/bar1d_lumped.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
# create domain
@ -36,6 +36,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc thermal Ar_thermal.mat
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
fix_modify AtC boundary ghost
@ -69,20 +70,20 @@ run 400
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 91.5825 Mbytes
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 5.4 -2537.6764 -2606.3542 412.06718 20 20
200 13 -2584.8754 -2653.5532 412.06718 20 20
300 17 -2575.3126 -2643.9904 412.06718 20 20
400 18 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 18.3995 on 4 procs for 400 steps with 1440 atoms
100 1.1 -2537.6764 -2606.3542 412.06718 20 20
200 1.9 -2584.8754 -2653.5532 412.06718 20 20
300 2.6 -2575.3126 -2643.9904 412.06718 20 20
400 3.3 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 3.29921 on 4 procs for 400 steps with 1440 atoms
Pair time (%) = 2.1463 (11.665)
Neigh time (%) = 1.32344 (7.19278)
Comm time (%) = 9.14841 (49.721)
Outpt time (%) = 0.00160271 (0.00871062)
Other time (%) = 5.77975 (31.4125)
Pair time (%) = 1.44793 (43.887)
Neigh time (%) = 0.592822 (17.9686)
Comm time (%) = 0.52355 (15.8689)
Outpt time (%) = 0.00160086 (0.0485226)
Other time (%) = 0.733312 (22.2269)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -120,26 +121,26 @@ run 100
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 96.3294 Mbytes
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 0.089 -2573.3989 -2643.8455 517.30661 20.515089 29.330348
420 0.17 -2573.4223 -2646.1083 519.64166 21.16724 29.434964
430 0.25 -2573.4498 -2647.2051 521.96898 21.478626 29.539233
440 0.34 -2573.4569 -2646.2686 524.27182 21.203839 29.642406
450 0.5 -2573.4737 -2644.3159 526.53414 20.63027 29.743762
460 2.9 -2573.4879 -2643.0036 528.75499 20.243982 29.843261
470 3.1 -2573.4922 -2642.6172 530.94429 20.130226 29.941347
480 3.3 -2573.5022 -2642.5663 533.10876 20.112489 30.03832
490 3.4 -2573.5141 -2642.9253 535.25201 20.213567 30.134343
500 3.6 -2573.5321 -2643.6709 537.37935 20.425453 30.229652
Loop time of 3.6034 on 4 procs for 100 steps with 1440 atoms
410 0.084 -2573.3989 -2643.8455 517.30661 20.515089 29.330348
420 0.16 -2573.4223 -2646.1083 519.64166 21.16724 29.434964
430 0.24 -2573.4498 -2647.2051 521.96898 21.478626 29.539233
440 0.32 -2573.4569 -2646.2686 524.27182 21.203839 29.642406
450 0.4 -2573.4737 -2644.3159 526.53414 20.63027 29.743762
460 0.48 -2573.4879 -2643.0036 528.75499 20.243982 29.843261
470 0.56 -2573.4922 -2642.6172 530.94429 20.130226 29.941347
480 0.63 -2573.5022 -2642.5663 533.10876 20.112489 30.03832
490 0.71 -2573.5141 -2642.9253 535.25201 20.213567 30.134343
500 0.79 -2573.5321 -2643.6709 537.37935 20.425453 30.229652
Loop time of 0.790905 on 4 procs for 100 steps with 1440 atoms
Pair time (%) = 0.532621 (14.7811)
Neigh time (%) = 0.227121 (6.30295)
Comm time (%) = 1.37573 (38.1786)
Outpt time (%) = 0.00399309 (0.110814)
Other time (%) = 1.46394 (40.6266)
Pair time (%) = 0.349393 (44.1764)
Neigh time (%) = 0.144151 (18.2261)
Comm time (%) = 0.0488155 (6.17212)
Outpt time (%) = 0.00401592 (0.507763)
Other time (%) = 0.244529 (30.9177)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -168,116 +169,116 @@ run 10000
Setting up run ...
ATC: WARNING: material: [vacuum] cannot find heat_flux
ATC: WARNING: physics model: [], material: [vacuum] does not provide all interfaces for <temperature> physics and will be treated as null
Memory usage per processor = 96.3294 Mbytes
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 8.4 -2573.4714 -2644.6628 537.59712 20.731964 29.437439
200 18 -2573.5166 -2641.7664 537.63735 19.875333 28.850231
300 19 -2573.3454 -2646.2939 537.8469 21.243688 28.422511
400 30 -2573.0942 -2641.1809 537.90867 19.827861 28.095231
500 31 -2572.3083 -2643.707 538.005 20.792348 27.845793
600 38 -2571.6518 -2640.8182 538.12895 20.142273 27.652618
700 42 -2570.5731 -2641.7027 538.24696 20.713971 27.499382
800 43 -2569.3231 -2640.7761 538.33555 20.808172 27.374616
900 44 -2568.1073 -2641.2144 538.42259 21.289869 27.27217
1000 48 -2566.8774 -2641.7627 538.50252 21.807716 27.186491
1100 52 -2565.6817 -2639.3847 538.60769 21.463413 27.11518
1200 54 -2564.5291 -2639.0021 538.6921 21.687625 27.053351
1300 57 -2563.046 -2636.8175 538.75291 21.483334 26.998775
1400 66 -2561.7374 -2637.9846 538.75622 22.204304 26.948354
1500 67 -2560.5922 -2638.0152 538.92825 22.546707 26.911016
1600 68 -2559.5712 -2634.9079 538.98874 21.939138 26.873272
1700 69 -2558.4498 -2637.4043 539.01552 22.992706 26.83788
1800 71 -2557.3572 -2637.6783 539.06504 23.390689 26.806789
1900 71 -2556.3318 -2635.4587 539.21528 23.042919 26.783029
2000 72 -2555.2491 -2634.8649 539.3077 23.185278 26.759119
2100 74 -2554.0813 -2632.5651 539.34324 22.855611 26.734792
2200 75 -2552.9667 -2635.7107 539.36679 24.096274 26.711802
2300 76 -2552.2327 -2633.1401 539.45717 23.561421 26.693468
2400 76 -2551.6044 -2632.5536 539.53752 23.573606 26.676165
2500 77 -2551.1734 -2631.6954 539.62757 23.449169 26.660623
2600 78 -2550.381 -2634.669 539.66971 24.545902 26.644129
2700 79 -2549.624 -2633.4682 539.75068 24.41666 26.630457
2800 80 -2548.8206 -2630.6519 539.80156 23.830481 26.616417
2900 81 -2547.8861 -2632.5638 539.88361 24.659393 26.604667
3000 83 -2547.084 -2627.427 539.9225 23.397054 26.5918
3100 84 -2546.394 -2629.4378 539.94648 24.183576 26.579016
3200 86 -2545.7683 -2629.3918 540.06149 24.352372 26.571
3300 87 -2545.2615 -2631.3813 540.12465 25.079335 26.5613
3400 88 -2544.6024 -2630.0895 540.12814 24.895105 26.549518
3500 88 -2543.9337 -2628.4156 540.13502 24.602369 26.53844
3600 89 -2543.3099 -2628.0721 540.25751 24.684014 26.533053
3700 90 -2542.6958 -2628.8619 540.25488 25.092829 26.522541
3800 91 -2542.218 -2630.3008 540.2971 25.651004 26.514488
3900 92 -2542.2329 -2626.6554 540.40242 24.585058 26.509685
4000 93 -2542.345 -2628.0992 540.4246 24.972878 26.501556
4100 93 -2542.444 -2628.9863 540.4438 25.202383 26.493668
4200 94 -2542.4625 -2630.9619 540.43077 25.772324 26.484689
4300 95 -2542.4932 -2628.6896 540.46659 25.101648 26.47823
4400 96 -2542.4649 -2626.3615 540.52486 24.431935 26.473089
4500 97 -2542.3848 -2629.9464 540.56942 25.49921 26.467627
4600 98 -2542.2156 -2630.1917 540.57345 25.619915 26.460625
4700 99 -2542.0968 -2628.4423 540.65789 25.145095 26.457485
4800 1e+02 -2541.8766 -2630.6991 540.69403 25.866389 26.452428
4900 1e+02 -2541.7652 -2628.337 540.65021 25.210979 26.444021
5000 1e+02 -2541.667 -2627.5891 540.75066 25.021773 26.442299
5100 1e+02 -2541.4455 -2626.9354 540.74526 24.895894 26.436045
5200 1.1e+02 -2541.3524 -2626.9293 540.80011 24.92126 26.432691
5300 1.1e+02 -2541.4921 -2627.9353 540.85481 25.173531 26.429523
5400 1.2e+02 -2541.4091 -2627.4363 540.77756 25.052378 26.420627
5500 1.2e+02 -2541.2364 -2627.0322 540.8409 24.985021 26.418205
5600 1.2e+02 -2541.0146 -2626.1809 540.84749 24.801661 26.41341
5700 1.2e+02 -2540.7658 -2626.3892 540.83392 24.934789 26.407875
5800 1.2e+02 -2540.5557 -2625.5238 540.86784 24.74395 26.404623
5900 1.2e+02 -2540.2613 -2628.8094 540.88157 25.7865 26.400618
6000 1.2e+02 -2540.023 -2628.3564 540.89421 25.723987 26.39671
6100 1.2e+02 -2539.7369 -2626.2678 540.8886 25.199056 26.392126
6200 1.2e+02 -2539.4247 -2626.9787 540.88107 25.496996 26.387593
6300 1.2e+02 -2539.2795 -2628.1038 540.94239 25.866954 26.386278
6400 1.3e+02 -2539.2702 -2625.3721 540.99133 25.07412 26.384539
6500 1.3e+02 -2539.0339 -2627.6649 541.01851 25.810661 26.381951
6600 1.3e+02 -2538.7604 -2630.2595 540.93819 26.645879 26.37467
6700 1.3e+02 -2538.5609 -2627.2764 541.00702 25.835243 26.374189
6800 1.3e+02 -2538.4781 -2628.4908 541.04647 26.213023 26.372508
6900 1.3e+02 -2538.3363 -2626.3948 541.0421 25.643922 26.368975
7000 1.3e+02 -2538.1096 -2624.3062 541.07424 25.101732 26.367185
7100 1.3e+02 -2538.1297 -2625.2825 541.13737 25.380157 26.366889
7200 1.3e+02 -2537.9558 -2625.6952 541.11622 25.550998 26.362917
7300 1.3e+02 -2537.7777 -2623.8467 541.12479 25.064554 26.360375
7400 1.4e+02 -2537.691 -2626.362 541.12857 25.822305 26.357713
7500 1.4e+02 -2537.6017 -2627.6258 541.11665 26.216328 26.354439
7600 1.4e+02 -2537.5881 -2626.5336 541.09525 25.902252 26.350828
7700 1.4e+02 -2537.4503 -2626.5011 541.10444 25.932897 26.348674
7800 1.4e+02 -2537.4247 -2625.6606 541.16841 25.695575 26.349056
7900 1.5e+02 -2537.221 -2626.6494 541.16553 26.042851 26.346524
8000 1.5e+02 -2536.9786 -2624.3886 541.16948 25.455068 26.344375
8100 1.5e+02 -2537.0091 -2626.1267 541.19675 25.952348 26.343346
8200 1.6e+02 -2536.8966 -2626.9415 541.24047 26.222385 26.343126
8300 1.6e+02 -2536.7301 -2627.422 541.17563 26.4108 26.338112
8400 1.7e+02 -2536.5639 -2626.9772 541.22236 26.329686 26.338165
8500 1.7e+02 -2536.2761 -2623.6142 541.20754 25.434125 26.335526
8600 1.8e+02 -2536.1413 -2624.8573 541.2923 25.835401 26.337411
8700 1.8e+02 -2535.8015 -2627.0616 541.217 26.576282 26.332188
8800 1.8e+02 -2535.645 -2625.4677 541.22666 26.157671 26.33083
8900 1.9e+02 -2535.5467 -2622.6362 541.21146 25.361737 26.328417
9000 1.9e+02 -2535.5706 -2622.2805 541.23307 25.251184 26.32771
9100 1.9e+02 -2535.6698 -2627.18 541.28442 26.649119 26.328389
9200 2e+02 -2535.6724 -2623.9823 541.29366 25.717136 26.327233
9300 2e+02 -2535.4543 -2624.9706 541.21196 26.06848 26.322051
9400 2.1e+02 -2535.4415 -2625.439 541.31268 26.20861 26.325088
9500 2.1e+02 -2535.4949 -2622.6035 541.29414 25.367306 26.322824
9600 2.1e+02 -2535.6083 -2623.7154 541.32785 25.658066 26.322941
9700 2.2e+02 -2535.569 -2624.6231 541.28832 25.933859 26.319815
9800 2.2e+02 -2535.4348 -2624.787 541.27797 26.020648 26.318031
9900 2.2e+02 -2535.3781 -2626.4373 541.30541 26.517775 26.317973
10000 2.3e+02 -2535.4286 -2624.7326 541.30648 26.006646 26.316764
Loop time of 232.78 on 4 procs for 10000 steps with 1440 atoms
100 0.79 -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 3.1 -2573.0942 -2641.1809 537.90867 19.827861 28.095231
500 3.9 -2572.3083 -2643.707 538.005 20.792348 27.845793
600 4.7 -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 9.8 -2565.6817 -2639.3847 538.60769 21.463413 27.11518
1200 11 -2564.5291 -2639.0021 538.6921 21.687625 27.053351
1300 11 -2563.046 -2636.8175 538.75291 21.483334 26.998775
1400 13 -2561.7374 -2637.9846 538.75622 22.204304 26.948354
1500 13 -2560.5922 -2638.0152 538.92825 22.546707 26.911016
1600 14 -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
2000 17 -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
2400 20 -2551.6044 -2632.5536 539.53752 23.573606 26.676165
2500 21 -2551.1734 -2631.6954 539.62757 23.449169 26.660623
2600 22 -2550.381 -2634.669 539.66971 24.545902 26.644129
2700 23 -2549.624 -2633.4682 539.75068 24.41666 26.630457
2800 24 -2548.8206 -2630.6519 539.80156 23.830481 26.616417
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 27 -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 31 -2543.9337 -2628.4156 540.13502 24.602369 26.53844
3600 32 -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 36 -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 40 -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 43 -2541.667 -2627.5891 540.75066 25.021773 26.442299
5100 44 -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 47 -2541.2364 -2627.0322 540.8409 24.985021 26.418205
5600 48 -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 52 -2540.023 -2628.3564 540.89421 25.723987 26.39671
6100 54 -2539.7369 -2626.2678 540.8886 25.199056 26.392126
6200 54 -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 57 -2539.0339 -2627.6649 541.01851 25.810661 26.381951
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 60 -2538.3363 -2626.3948 541.0421 25.643922 26.368975
7000 61 -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 64 -2537.691 -2626.362 541.12857 25.822305 26.357713
7500 65 -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 68 -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 72 -2536.7301 -2627.422 541.17563 26.4108 26.338112
8400 73 -2536.5639 -2626.9772 541.22236 26.329686 26.338165
8500 74 -2536.2761 -2623.6142 541.20754 25.434125 26.335526
8600 75 -2536.1413 -2624.8573 541.2923 25.835401 26.337411
8700 76 -2535.8015 -2627.0616 541.217 26.576282 26.332188
8800 77 -2535.645 -2625.4677 541.22666 26.157671 26.33083
8900 78 -2535.5467 -2622.6362 541.21146 25.361737 26.328417
9000 79 -2535.5706 -2622.2805 541.23307 25.251184 26.32771
9100 79 -2535.6698 -2627.18 541.28442 26.649119 26.328389
9200 80 -2535.6724 -2623.9823 541.29366 25.717136 26.327233
9300 81 -2535.4543 -2624.9706 541.21196 26.06848 26.322051
9400 82 -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 87 -2535.4286 -2624.7326 541.30648 26.006646 26.316764
Loop time of 87.3881 on 4 procs for 10000 steps with 1440 atoms
Pair time (%) = 43.634 (18.7448)
Neigh time (%) = 20.911 (8.98318)
Comm time (%) = 68.5468 (29.447)
Outpt time (%) = 0.2765 (0.118782)
Other time (%) = 99.4116 (42.7063)
Pair time (%) = 35.8411 (41.0137)
Neigh time (%) = 15.0591 (17.2324)
Comm time (%) = 8.24589 (9.43594)
Outpt time (%) = 0.0896827 (0.102626)
Other time (%) = 28.1524 (32.2153)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

429
examples/USER/atc/thermal/no_atoms.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -18,6 +18,7 @@ group dummy region dummyRegion
# ID group atc PhysicsType ParameterFile
fix AtC dummy atc thermal Ar_thermal.mat
ATC: constructing thermal coupling with parameter file Ar_thermal.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 3 materials defined from Ar_thermal.mat
timestep 5.0
@ -53,113 +54,113 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
0 0 38.154369 20
100 0.198596 38.998362 20.402191
200 0.33823085 39.827109 20.797116
300 0.47814584 40.638112 21.183586
400 0.674582 41.432837 21.562299
500 0.87166095 42.212497 21.933833
600 1.0095859 42.978107 22.298671
700 1.1372099 43.730523 22.657222
800 1.2767439 44.470481 23.009836
900 1.3687179 45.198615 23.356816
1000 1.4402959 45.915477 23.698425
1100 1.5109999 46.621553 24.034893
1200 1.5813069 47.317274 24.366427
1300 1.651567 48.003024 24.69321
1400 1.7221079 48.679146 25.015404
1500 1.7923758 49.345952 25.333159
1600 1.8629169 50.003724 25.64661
1700 1.933373 50.652719 25.955877
1800 2.0037959 51.293174 26.261075
1900 2.0746109 51.925305 26.562306
2000 2.145087 52.549313 26.859667
2100 2.215744 53.165384 27.153245
2200 2.2863379 53.773691 27.443124
2300 2.3566098 54.374397 27.72938
2400 2.4366989 54.967653 28.012086
2500 2.5044408 55.553601 28.29131
2600 2.5741239 56.132378 28.567116
2700 2.6417909 56.70411 28.839565
2800 2.7091548 57.268918 29.108715
2900 2.7765369 57.826919 29.37462
3000 2.8588939 58.37822 29.637334
3100 2.9269259 58.922929 29.896906
3200 2.9947858 59.461146 30.153384
3300 3.0632079 59.992968 30.406815
3400 3.131222 60.518488 30.657243
3500 3.199235 61.037798 30.90471
3600 3.2675898 61.550983 31.14926
3700 3.3352199 62.058128 31.390932
3800 3.4026849 62.559317 31.629765
3900 3.470047 63.054627 31.865797
4000 3.5383139 63.544138 32.099064
4100 3.606086 64.027924 32.329605
4200 3.6737199 64.50606 32.557452
4300 3.741308 64.978617 32.782641
4400 3.8089309 65.445666 33.005206
4500 3.8761919 65.907277 33.225178
4600 3.9435189 66.363516 33.442591
4700 4.011107 66.814451 33.657477
4800 4.0784218 67.260145 33.869865
4900 4.1459188 67.700665 34.079787
5000 4.2139089 68.136071 34.287272
5100 4.2817738 68.566425 34.492351
5200 4.3494208 68.99179 34.695051
5300 4.4170818 69.412224 34.895401
5400 4.4845729 69.827786 35.09343
5500 4.612407 70.238534 35.289165
5600 4.7415109 70.644525 35.482634
5700 4.8686008 71.045816 35.673862
5800 5.005605 71.442462 35.862877
5900 5.137594 71.834517 36.049704
6000 5.275028 72.222037 36.23437
6100 5.4125428 72.605073 36.4169
6200 5.5497239 72.983679 36.597318
6300 5.6767418 73.357906 36.77565
6400 5.803622 73.727806 36.951919
6500 5.8905358 74.093429 37.12615
6600 6.0176079 74.454825 37.298367
6700 6.1476219 74.812042 37.468594
6800 6.2646389 75.165131 37.636852
6900 6.3316889 75.514139 37.803166
7000 6.3994029 75.859112 37.967557
7100 6.4671588 76.200099 38.130048
7200 6.5343359 76.537145 38.290662
7300 6.6116469 76.870297 38.44942
7400 6.6786668 77.199598 38.606343
7500 6.7457249 77.525095 38.761453
7600 6.8126168 77.84683 38.91477
7700 6.8796759 78.164848 39.066317
7800 6.9466639 78.479192 39.216112
7900 7.0136268 78.789904 39.364176
8000 7.0817449 79.097027 39.51053
8100 7.1496539 79.400601 39.655193
8200 7.227 79.700668 39.798185
8300 7.294349 79.997268 39.939525
8400 7.3613229 80.290442 40.079232
8500 7.4285059 80.580229 40.217325
8600 7.5257459 80.866668 40.353823
8700 7.59304 81.149798 40.488744
8800 7.6604259 81.429658 40.622106
8900 7.727886 81.706285 40.753928
9000 7.7962129 81.979716 40.884227
9100 7.863817 82.249989 41.013021
9200 7.9611189 82.517139 41.140327
9300 8.04863 82.781204 41.266162
9400 8.116328 83.042218 41.390544
9500 8.2232919 83.300217 41.51349
9600 8.3302848 83.555236 41.635014
9700 8.4073069 83.807309 41.755136
9800 8.5042849 84.056471 41.873869
9900 8.6116118 84.302754 41.991231
10000 8.6993539 84.546192 42.107238
Loop time of 8.69972 on 4 procs for 10000 steps with 0 atoms
100 0.39788795 38.998362 20.402191
200 0.49715495 39.827109 20.797116
300 0.63614702 40.638112 21.183586
400 0.73500299 41.432837 21.562299
500 0.81400895 42.212497 21.933833
600 0.88282895 42.978107 22.298671
700 0.96159506 43.730523 22.657222
800 1.0302451 44.470481 23.009836
900 1.098789 45.198615 23.356816
1000 1.168026 45.915477 23.698425
1100 1.2364819 46.621553 24.034893
1200 1.3044651 47.317274 24.366427
1300 1.372417 48.003024 24.69321
1400 1.441026 48.679146 25.015404
1500 1.509335 49.345952 25.333159
1600 1.5777409 50.003724 25.64661
1700 1.646153 50.652719 25.955877
1800 1.7149341 51.293174 26.261075
1900 1.7831299 51.925305 26.562306
2000 1.852035 52.549313 26.859667
2100 1.920368 53.165384 27.153245
2200 1.9887819 53.773691 27.443124
2300 2.0572631 54.374397 27.72938
2400 2.125757 54.967653 28.012086
2500 2.194442 55.553601 28.29131
2600 2.3308191 56.132378 28.567116
2700 2.4721711 56.70411 28.839565
2800 2.6192341 57.268918 29.108715
2900 2.9212461 57.826919 29.37462
3000 3.060657 58.37822 29.637334
3100 3.1685159 58.922929 29.896906
3200 3.307039 59.461146 30.153384
3300 3.4198341 59.992968 30.406815
3400 3.4885559 60.518488 30.657243
3500 3.5572281 61.037798 30.90471
3600 3.6255291 61.550983 31.14926
3700 3.6938851 62.058128 31.390932
3800 3.7622211 62.559317 31.629765
3900 3.8303709 63.054627 31.865797
4000 3.899168 63.544138 32.099064
4100 3.9677 64.027924 32.329605
4200 4.036674 64.50606 32.557452
4300 4.10567 64.978617 32.782641
4400 4.174649 65.445666 33.005206
4500 4.2437871 65.907277 33.225178
4600 4.3127871 66.363516 33.442591
4700 4.3814931 66.814451 33.657477
4800 4.450135 67.260145 33.869865
4900 4.5189929 67.700665 34.079787
5000 4.5888259 68.136071 34.287272
5100 4.657429 68.566425 34.492351
5200 4.726038 68.99179 34.695051
5300 4.7942791 69.412224 34.895401
5400 4.8625271 69.827786 35.09343
5500 4.9309821 70.238534 35.289165
5600 4.999454 70.644525 35.482634
5700 5.0681629 71.045816 35.673862
5800 5.1366611 71.442462 35.862877
5900 5.2050209 71.834517 36.049704
6000 5.274147 72.222037 36.23437
6100 5.3424091 72.605073 36.4169
6200 5.4106631 72.983679 36.597318
6300 5.478775 73.357906 36.77565
6400 5.5468211 73.727806 36.951919
6500 5.614938 74.093429 37.12615
6600 5.6830611 74.454825 37.298367
6700 5.751189 74.812042 37.468594
6800 5.8190451 75.165131 37.636852
6900 5.8927989 75.514139 37.803166
7000 5.961446 75.859112 37.967557
7100 6.0310919 76.200099 38.130048
7200 6.09936 76.537145 38.290662
7300 6.167551 76.870297 38.44942
7400 6.2362411 77.199598 38.606343
7500 6.305141 77.525095 38.761453
7600 6.3739901 77.84683 38.91477
7700 6.4428191 78.164848 39.066317
7800 6.511667 78.479192 39.216112
7900 6.5907071 78.789904 39.364176
8000 6.724232 79.097027 39.51053
8100 6.8225391 79.400601 39.655193
8200 6.900687 79.700668 39.798185
8300 6.9988041 79.997268 39.939525
8400 7.0969059 80.290442 40.079232
8500 7.195164 80.580229 40.217325
8600 7.30323 80.866668 40.353823
8700 7.3811481 81.149798 40.488744
8800 7.4793019 81.429658 40.622106
8900 7.5473211 81.706285 40.753928
9000 7.615984 81.979716 40.884227
9100 7.6846321 82.249989 41.013021
9200 7.7531769 82.517139 41.140327
9300 7.821454 82.781204 41.266162
9400 7.889782 83.042218 41.390544
9500 7.958111 83.300217 41.51349
9600 8.0263691 83.555236 41.635014
9700 8.0946791 83.807309 41.755136
9800 8.163152 84.056471 41.873869
9900 8.231528 84.302754 41.991231
10000 8.3004131 84.546192 42.107238
Loop time of 8.30076 on 4 procs for 10000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00606805 (0.0697499)
Outpt time (%) = 0.0389953 (0.448236)
Other time (%) = 8.65466 (99.482)
Comm time (%) = 0.00620985 (0.0748106)
Outpt time (%) = 0.0488294 (0.588252)
Other time (%) = 8.24572 (99.3369)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -186,14 +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 0.00071191788 38.154369 20
Loop time of 0.00105554 on 4 procs for 1 steps with 0 atoms
10001 0.00083208084 38.154369 20
Loop time of 0.00115949 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 7.15256e-07 (0.0677622)
Outpt time (%) = 0.000342309 (32.4298)
Other time (%) = 0.000712514 (67.5024)
Comm time (%) = 7.15256e-07 (0.0616871)
Outpt time (%) = 0.000325739 (28.0934)
Other time (%) = 0.000833035 (71.845)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -228,113 +229,113 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
0 0 38.154369 20
100 0.083673954 38.293317 20.125706
200 0.19899392 38.432963 20.241114
300 0.29243803 38.57261 20.348568
400 0.36600494 38.712256 20.45016
500 0.48900485 38.851902 20.547358
600 0.56217504 38.991549 20.641205
700 0.65521789 39.131195 20.732446
800 0.75310206 39.270841 20.821625
900 0.89797902 39.410488 20.90914
1000 1.0122259 39.550134 20.99529
1100 1.1407759 39.68978 21.080301
1200 1.214483 39.829426 21.164346
1300 1.308712 39.969071 21.247561
1400 1.4200881 40.108714 21.330051
1500 1.548327 40.248357 21.411904
1600 1.67171 40.387997 21.493188
1700 1.778965 40.527634 21.57396
1800 1.902406 40.667266 21.654269
1900 1.9758 40.806892 21.734154
2000 2.0998969 40.946511 21.813649
2100 2.2233069 41.08612 21.892782
2200 2.2966919 41.225716 21.971578
2300 2.390126 41.365298 22.050059
2400 2.4832549 41.504861 22.128243
2500 2.576612 41.644403 22.206146
2600 2.6688199 41.78392 22.283782
2700 2.7717919 41.923408 22.361164
2800 2.8780448 42.062861 22.438302
2900 2.9616508 42.202276 22.515205
3000 3.0891819 42.341647 22.591883
3100 3.1626549 42.480969 22.668342
3200 3.289422 42.620236 22.744588
3300 4.5723 42.759443 22.820628
3400 4.6451941 42.898584 22.896465
3500 4.7988889 43.037652 22.972105
3600 4.9616499 43.176641 23.047551
3700 5.0750909 43.315544 23.122806
3800 5.158251 43.454355 23.197872
3900 5.2814069 43.593068 23.272753
4000 5.365943 43.731674 23.347449
4100 5.5499399 43.870169 23.421963
4200 5.7134259 44.008544 23.496296
4300 5.8402519 44.146792 23.570449
4400 5.914254 44.284907 23.644422
4500 6.059108 44.422882 23.718217
4600 6.173615 44.56071 23.791833
4700 6.2584949 44.698385 23.865272
4800 6.390687 44.835898 23.938532
4900 6.5018079 44.973245 24.011614
5000 6.6458249 45.110417 24.084519
5100 6.7996399 45.247409 24.157245
5200 6.947237 45.384214 24.229793
5300 7.065861 45.520826 24.302161
5400 7.1804399 45.657238 24.37435
5500 7.329967 45.793445 24.44636
5600 7.403404 45.92944 24.518189
5700 7.532212 46.065217 24.589837
5800 7.636107 46.200772 24.661303
5900 7.7702749 46.336097 24.732587
6000 7.8824019 46.471189 24.803688
6100 8.0066459 46.60604 24.874606
6200 13.214045 46.740647 24.94534
6300 13.892477 46.875004 25.015889
6400 14.292473 47.009107 25.086252
6500 14.535074 47.14295 25.156429
6600 14.988646 47.276528 25.22642
6700 15.313997 47.409838 25.296223
6800 15.648461 47.542875 25.365838
6900 15.970553 47.675634 25.435265
7000 16.191319 47.808113 25.504502
7100 16.827143 47.940306 25.57355
7200 17.610442 48.072209 25.642407
7300 18.375779 48.20382 25.711073
7400 18.552067 48.335135 25.779548
7500 18.625211 48.46615 25.847831
7600 18.777196 48.596861 25.915922
7700 18.860914 48.727267 25.98382
7800 19.056963 48.857363 26.051525
7900 19.143181 48.987147 26.119036
8000 19.217513 49.116615 26.186353
8100 19.291583 49.245766 26.253475
8200 19.365672 49.374597 26.320403
8300 19.439444 49.503104 26.387136
8400 19.513173 49.631286 26.453674
8500 19.586943 49.759141 26.520016
8600 19.660707 49.886666 26.586162
8700 19.734394 50.013859 26.652112
8800 19.808109 50.140719 26.717866
8900 19.881979 50.267243 26.783423
9000 19.9564 50.393429 26.848784
9100 20.030697 50.519276 26.913949
9200 20.104676 50.644783 26.978916
9300 20.178579 50.769947 27.043687
9400 20.252333 50.894768 27.10826
9500 20.326012 51.019243 27.172637
9600 20.399727 51.143372 27.236816
9700 20.473378 51.267153 27.300799
9800 20.547044 51.390586 27.364584
9900 20.620753 51.513669 27.428173
10000 20.695237 51.636401 27.491564
Loop time of 20.6956 on 4 procs for 10000 steps with 0 atoms
100 0.074691057 38.293317 20.125706
200 0.14964104 38.432963 20.241114
300 0.22440195 38.57261 20.348568
400 0.29957914 38.712256 20.45016
500 0.37440896 38.851902 20.547358
600 0.44927001 38.991549 20.641205
700 0.5244031 39.131195 20.732446
800 0.59940791 39.270841 20.821625
900 0.67445707 39.410488 20.90914
1000 0.75037408 39.550134 20.99529
1100 0.82606006 39.68978 21.080301
1200 0.90129113 39.829426 21.164346
1300 0.97653103 39.969071 21.247561
1400 1.0517421 40.108714 21.330051
1500 1.1269631 40.248357 21.411904
1600 1.202002 40.387997 21.493188
1700 1.2770131 40.527634 21.57396
1800 1.352093 40.667266 21.654269
1900 1.427525 40.806892 21.734154
2000 1.5030839 40.946511 21.813649
2100 1.5779941 41.08612 21.892782
2200 1.652709 41.225716 21.971578
2300 1.7274911 41.365298 22.050059
2400 1.802295 41.504861 22.128243
2500 1.8770111 41.644403 22.206146
2600 1.951659 41.78392 22.283782
2700 2.026412 41.923408 22.361164
2800 2.1010699 42.062861 22.438302
2900 2.1756341 42.202276 22.515205
3000 2.251014 42.341647 22.591883
3100 2.326412 42.480969 22.668342
3200 2.401233 42.620236 22.744588
3300 2.4762599 42.759443 22.820628
3400 2.5513301 42.898584 22.896465
3500 2.626359 43.037652 22.972105
3600 2.701442 43.176641 23.047551
3700 2.776989 43.315544 23.122806
3800 2.8522229 43.454355 23.197872
3900 2.9273891 43.593068 23.272753
4000 3.003252 43.731674 23.347449
4100 3.078357 43.870169 23.421963
4200 3.1538751 44.008544 23.496296
4300 3.229089 44.146792 23.570449
4400 3.361537 44.284907 23.644422
4500 3.5169501 44.422882 23.718217
4600 3.6510451 44.56071 23.791833
4700 3.726042 44.698385 23.865272
4800 3.800982 44.835898 23.938532
4900 3.876025 44.973245 24.011614
5000 3.9521041 45.110417 24.084519
5100 4.057178 45.247409 24.157245
5200 4.1521881 45.384214 24.229793
5300 4.2873821 45.520826 24.302161
5400 4.385608 45.657238 24.37435
5500 4.4707391 45.793445 24.44636
5600 4.5758271 45.92944 24.518189
5700 4.6706221 46.065217 24.589837
5800 4.765465 46.200772 24.661303
5900 4.880121 46.336097 24.732587
6000 4.975982 46.471189 24.803688
6100 5.120806 46.60604 24.874606
6200 5.215425 46.740647 24.94534
6300 5.3100591 46.875004 25.015889
6400 5.444972 47.009107 25.086252
6500 5.5396199 47.14295 25.156429
6600 5.6142759 47.276528 25.22642
6700 5.739603 47.409838 25.296223
6800 5.8447909 47.542875 25.365838
6900 5.919903 47.675634 25.435265
7000 6.0255911 47.808113 25.504502
7100 6.15065 47.940306 25.57355
7200 6.2253611 48.072209 25.642407
7300 6.3149979 48.20382 25.711073
7400 6.389462 48.335135 25.779548
7500 6.5141521 48.46615 25.847831
7600 6.6492481 48.596861 25.915922
7700 6.724153 48.727267 25.98382
7800 7.0480061 48.857363 26.051525
7900 7.1936171 48.987147 26.119036
8000 7.355957 49.116615 26.186353
8100 7.5015841 49.245766 26.253475
8200 7.6583509 49.374597 26.320403
8300 7.7631471 49.503104 26.387136
8400 7.8379819 49.631286 26.453674
8500 7.9124291 49.759141 26.520016
8600 7.986696 49.886666 26.586162
8700 8.0611801 50.013859 26.652112
8800 8.165652 50.140719 26.717866
8900 8.2601151 50.267243 26.783423
9000 8.3655519 50.393429 26.848784
9100 8.4629769 50.519276 26.913949
9200 8.5374889 50.644783 26.978916
9300 8.61202 50.769947 27.043687
9400 8.6865401 50.894768 27.10826
9500 8.8111451 51.019243 27.172637
9600 8.8857729 51.143372 27.236816
9700 8.960433 51.267153 27.300799
9800 9.0351319 51.390586 27.364584
9900 9.1097481 51.513669 27.428173
10000 9.18536 51.636401 27.491564
Loop time of 9.18571 on 4 procs for 10000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0139726 (0.0675151)
Outpt time (%) = 0.0488307 (0.235948)
Other time (%) = 20.6328 (99.6965)
Comm time (%) = 0.00622296 (0.0677461)
Outpt time (%) = 0.0682393 (0.742885)
Other time (%) = 9.11125 (99.1894)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

17
examples/USER/atc/two_temperature/bar1d_ttm.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,6 +8,7 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
2880 atoms in group internal
576 atoms in group ghost
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -20,7 +21,7 @@ ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: output custom names:
Setting up run ...
Memory usage per processor = 100.664 Mbytes
Memory usage per processor = 57.8906 Mbytes
Step Temp E_pair E_mol TotEng Press
0 16.671491 -6505.7593 0 -6334.0647 -1236.2423
10 16.651702 -6505.5537 0 -6334.0628 -1236.063
@ -423,13 +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 297.534 on 4 procs for 4000 steps with 3456 atoms
Loop time of 105.478 on 4 procs for 4000 steps with 3456 atoms
Pair time (%) = 47.024 (15.8045)
Neigh time (%) = 23.741 (7.97924)
Comm time (%) = 52.1483 (17.5268)
Outpt time (%) = 3.25944 (1.09548)
Other time (%) = 171.362 (57.5939)
Pair time (%) = 37.2541 (35.3192)
Neigh time (%) = 16.1295 (15.2918)
Comm time (%) = 9.43063 (8.94083)
Outpt time (%) = 0.251205 (0.238158)
Other time (%) = 42.4128 (40.21)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

83
examples/USER/atc/two_temperature/cutout.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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 8.50337 on 4 procs for 200 steps with 1008 atoms
Loop time of 0.502778 on 4 procs for 200 steps with 1008 atoms
Pair time (%) = 0.668509 (7.86169)
Pair time (%) = 0.237499 (47.2372)
Neigh time (%) = 0 (0)
Comm time (%) = 4.23724 (49.8301)
Outpt time (%) = 0.237265 (2.79024)
Other time (%) = 3.36036 (39.518)
Comm time (%) = 0.253378 (50.3956)
Outpt time (%) = 0.000604033 (0.120139)
Other time (%) = 0.0112978 (2.24707)
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 3.52358 on 4 procs for 800 steps with 1008 atoms
Loop time of 2.04672 on 4 procs for 800 steps with 1008 atoms
Pair time (%) = 1.13774 (32.2892)
Pair time (%) = 0.97197 (47.4891)
Neigh time (%) = 0 (0)
Comm time (%) = 1.88566 (53.5154)
Outpt time (%) = 0.00261962 (0.0743455)
Other time (%) = 0.497567 (14.1211)
Comm time (%) = 1.03118 (50.3822)
Outpt time (%) = 0.00185549 (0.0906569)
Other time (%) = 0.0417113 (2.03796)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -155,6 +155,7 @@ unfix NVT
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: WARNING: material units real do not match lammps
ATC: WARNING: material units real do not match lammps
@ -206,23 +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 0.42264199 8.0867497e-06 14.386397 0.00011143616 168.06236
1040 0.89445806 8.2236256e-06 14.569133 0.00020569969 308.34605
1060 1.512279 7.9547417e-06 14.139358 0.00029996263 448.62886
1080 2.0000911 7.47106e-06 13.387177 0.00039422497 588.91078
1100 2.334769 6.9291851e-06 12.597525 0.00048848671 729.19182
1120 2.6742702 6.4666101e-06 11.970788 0.00058274785 869.47196
1140 3.0125241 6.1269287e-06 11.536337 0.0006770084 1009.7512
1160 3.3478191 5.9463401e-06 11.304155 0.00077126834 1150.0296
1180 4.02788 5.7757317e-06 11.035914 0.0008655277 1290.307
1200 4.612457 5.6534832e-06 10.819941 0.00095978645 1430.5836
Loop time of 4.61523 on 4 procs for 200 steps with 1008 atoms
1020 0.33080316 8.0867497e-06 14.386397 0.00011143616 168.06236
1040 0.65827703 8.2236256e-06 14.569133 0.00020569969 308.34605
1060 0.984514 7.9547417e-06 14.139358 0.00029996263 448.62886
1080 1.3105199 7.47106e-06 13.387177 0.00039422497 588.91078
1100 1.637655 6.9291851e-06 12.597525 0.00048848671 729.19182
1120 1.964129 6.4666101e-06 11.970788 0.00058274785 869.47196
1140 2.290158 6.1269287e-06 11.536337 0.0006770084 1009.7512
1160 2.6155221 5.9463401e-06 11.304155 0.00077126834 1150.0296
1180 2.941644 5.7757317e-06 11.035914 0.0008655277 1290.307
1200 3.2674952 5.6534832e-06 10.819941 0.00095978645 1430.5836
Loop time of 3.27024 on 4 procs for 200 steps with 1008 atoms
Pair time (%) = 0.437437 (9.47811)
Pair time (%) = 0.373692 (11.4271)
Neigh time (%) = 0 (0)
Comm time (%) = 0.583825 (12.65)
Outpt time (%) = 0.0544528 (1.17985)
Other time (%) = 3.53952 (76.6921)
Comm time (%) = 0.390792 (11.9499)
Outpt time (%) = 0.0358569 (1.09646)
Other time (%) = 2.4699 (75.5265)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -245,23 +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 0.39391184 5.6247016e-06 10.745001 0.0009597804 1430.5746
1240 0.98758292 5.6705058e-06 10.77004 0.00095977436 1430.5656
1260 1.461138 5.9348763e-06 11.132668 0.00095976831 1430.5566
1280 1.794466 6.3878919e-06 11.792006 0.00095976227 1430.5477
1300 2.124989 6.8588119e-06 12.489994 0.00095975623 1430.5387
1320 2.46228 7.3682728e-06 13.289603 0.00095975019 1430.5297
1340 2.8012109 7.8680354e-06 14.125224 0.00095974416 1430.5207
1360 3.1344459 8.1759187e-06 14.694182 0.00095973813 1430.5117
1380 3.47153 8.187909e-06 14.802618 0.0009597321 1430.5028
1400 3.8077469 7.7666161e-06 14.187723 0.00095972607 1430.4938
Loop time of 3.81041 on 4 procs for 200 steps with 1008 atoms
1220 0.33050895 5.6247016e-06 10.745001 0.0009597804 1430.5746
1240 0.65727401 5.6705058e-06 10.77004 0.00095977436 1430.5656
1260 0.98301888 5.9348763e-06 11.132668 0.00095976831 1430.5566
1280 1.308939 6.3878919e-06 11.792006 0.00095976227 1430.5477
1300 1.6347151 6.8588119e-06 12.489994 0.00095975623 1430.5387
1320 1.9612989 7.3682728e-06 13.289603 0.00095975019 1430.5297
1340 2.2869849 7.8680354e-06 14.125224 0.00095974416 1430.5207
1360 2.611145 8.1759187e-06 14.694182 0.00095973813 1430.5117
1380 2.9367969 8.187909e-06 14.802618 0.0009597321 1430.5028
1400 3.2621989 7.7666161e-06 14.187723 0.00095972607 1430.4938
Loop time of 3.2649 on 4 procs for 200 steps with 1008 atoms
Pair time (%) = 0.410787 (10.7806)
Pair time (%) = 0.370451 (11.3465)
Neigh time (%) = 0 (0)
Comm time (%) = 0.46719 (12.2609)
Outpt time (%) = 0.0359789 (0.944226)
Other time (%) = 2.89646 (76.0143)
Comm time (%) = 0.385387 (11.8039)
Outpt time (%) = 0.0357532 (1.09508)
Other time (%) = 2.47331 (75.7545)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

15
examples/USER/atc/two_temperature/gaussianIC_ttm.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
@ -51,6 +51,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -145,13 +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 18.4436 on 4 procs for 400 steps with 3456 atoms
Loop time of 9.70202 on 4 procs for 400 steps with 3456 atoms
Pair time (%) = 3.74164 (20.2869)
Neigh time (%) = 1.71663 (9.30746)
Comm time (%) = 2.39567 (12.9891)
Outpt time (%) = 0.0720797 (0.390811)
Other time (%) = 10.5176 (57.0257)
Pair time (%) = 3.57557 (36.8539)
Neigh time (%) = 1.52964 (15.7662)
Comm time (%) = 0.507245 (5.22824)
Outpt time (%) = 0.0138204 (0.142449)
Other time (%) = 4.07574 (42.0092)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

147
examples/USER/atc/two_temperature/no_atoms.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
#units real
units metal
@ -24,6 +24,7 @@ group dummy region dummyRegion
# ID group atc PhysicsType ParameterFile
fix AtC dummy atc two_temperature Cu_ttm.mat
ATC: constructing two_temperature coupling with parameter file Cu_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 1 materials defined from Cu_ttm.mat
ATC: creating two_temperature extrinsic model
@ -53,33 +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 0.51286197 59.95972 20.00454 1.770575 21.52456
40 3.5349412 59.97247 20.008795 1.7578608 21.370605
60 5.626349 59.983888 20.012606 1.7464745 21.232182
80 5.8213 59.994113 20.016019 1.7362775 21.108216
100 6.004406 60.00327 20.019076 1.7271457 20.997198
120 6.1875122 60.01147 20.021814 1.7189676 20.897776
140 6.3812881 60.018815 20.024266 1.7116438 20.808739
160 7.63975 60.025391 20.026462 1.7050849 20.729002
180 8.937978 60.031281 20.028429 1.6992111 20.657594
200 9.1152291 60.036556 20.030191 1.6939509 20.593644
220 9.2659261 60.04128 20.031768 1.6892401 20.536374
240 9.351284 60.045511 20.033181 1.6850213 20.485086
260 9.5723131 60.049299 20.034447 1.6812432 20.439154
280 9.656342 60.052692 20.035581 1.6778597 20.398021
300 9.7407582 60.05573 20.036596 1.6748297 20.361184
320 9.8237951 60.058451 20.037506 1.6721161 20.328194
340 9.9057951 60.060888 20.03832 1.6696859 20.298651
360 9.9871891 60.063071 20.03905 1.6675096 20.272193
380 10.070899 60.065025 20.039703 1.6655606 20.248499
400 10.151502 60.066775 20.040289 1.6638152 20.227279
Loop time of 10.1472 on 4 procs for 400 steps with 0 atoms
20 0.093083858 59.95972 20.00454 1.770575 21.52456
40 0.18600297 59.97247 20.008795 1.7578608 21.370605
60 0.27392006 59.983888 20.012606 1.7464745 21.232182
80 0.35980105 59.994113 20.016019 1.7362775 21.108216
100 0.44574904 60.00327 20.019076 1.7271457 20.997198
120 0.53172183 60.01147 20.021814 1.7189676 20.897776
140 0.61740303 60.018815 20.024266 1.7116438 20.808739
160 0.70277095 60.025391 20.026462 1.7050849 20.729002
180 0.78847384 60.031281 20.028429 1.6992111 20.657594
200 0.87403202 60.036556 20.030191 1.6939509 20.593644
220 0.95922804 60.04128 20.031768 1.6892401 20.536374
240 1.0445669 60.045511 20.033181 1.6850213 20.485086
260 1.1309168 60.049299 20.034447 1.6812432 20.439154
280 1.214602 60.052692 20.035581 1.6778597 20.398021
300 1.3014228 60.05573 20.036596 1.6748297 20.361184
320 1.386945 60.058451 20.037506 1.6721161 20.328194
340 1.4716001 60.060888 20.03832 1.6696859 20.298651
360 1.5543559 60.063071 20.03905 1.6675096 20.272193
380 1.6401329 60.065025 20.039703 1.6655606 20.248499
400 1.7226529 60.066775 20.040289 1.6638152 20.227279
Loop time of 1.72338 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000468552 (0.00461755)
Outpt time (%) = 0.038277 (0.377217)
Other time (%) = 10.1085 (99.6182)
Comm time (%) = 0.000303209 (0.0175938)
Outpt time (%) = 0.0183306 (1.06364)
Other time (%) = 1.70475 (98.9188)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -112,33 +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 0.09581995 60.074057 20.042563 1.7526734 21.206964
440 0.19161606 60.08642 20.046435 1.7697616 21.398727
460 0.28751802 60.099602 20.050578 1.7726213 21.43082
480 0.38343 60.112889 20.054768 1.7731138 21.436346
500 0.4793241 60.126162 20.058968 1.7732124 21.437452
520 0.57561994 60.139402 20.063168 1.7732452 21.437821
540 0.67192292 60.152606 20.067367 1.773267 21.438066
560 0.76804209 60.165773 20.071564 1.7732869 21.438289
580 0.86413407 60.178904 20.075757 1.7733063 21.438507
600 0.96042204 60.191997 20.079946 1.7733256 21.438723
620 1.0565081 60.205055 20.084131 1.7733447 21.438937
640 1.152534 60.218075 20.08831 1.7733637 21.43915
660 1.248451 60.23106 20.092484 1.7733825 21.439362
680 1.34378 60.244008 20.096653 1.7734013 21.439572
700 1.439183 60.256919 20.100815 1.7734199 21.439781
720 1.533103 60.269795 20.10497 1.7734384 21.439989
740 1.6269159 60.282635 20.109119 1.7734568 21.440195
760 1.720458 60.295439 20.11326 1.7734751 21.4404
780 1.8143139 60.308207 20.117395 1.7734932 21.440604
800 1.9079239 60.320939 20.121522 1.7735113 21.440807
Loop time of 1.90864 on 4 procs for 400 steps with 0 atoms
420 0.095864058 60.074057 20.042563 1.7526734 21.206964
440 0.19254804 60.08642 20.046435 1.7697616 21.398727
460 0.28919888 60.099602 20.050578 1.7726213 21.43082
480 0.38318396 60.112889 20.054768 1.7731138 21.436346
500 0.47909498 60.126162 20.058968 1.7732124 21.437452
520 0.57548499 60.139402 20.063168 1.7732452 21.437821
540 0.67198586 60.152606 20.067367 1.773267 21.438066
560 0.76845694 60.165773 20.071564 1.7732869 21.438289
580 0.86489606 60.178904 20.075757 1.7733063 21.438507
600 0.95867586 60.191997 20.079946 1.7733256 21.438723
620 1.052397 60.205055 20.084131 1.7733447 21.438937
640 1.1451309 60.218075 20.08831 1.7733637 21.43915
660 1.239929 60.23106 20.092484 1.7733825 21.439362
680 1.336427 60.244008 20.096653 1.7734013 21.439572
700 1.432924 60.256919 20.100815 1.7734199 21.439781
720 1.5294719 60.269795 20.10497 1.7734384 21.439989
740 1.6261199 60.282635 20.109119 1.7734568 21.440195
760 1.7227199 60.295439 20.11326 1.7734751 21.4404
780 1.8193939 60.308207 20.117395 1.7734932 21.440604
800 1.9161029 60.320939 20.121522 1.7735113 21.440807
Loop time of 1.91684 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000290334 (0.0152116)
Outpt time (%) = 0.0181738 (0.952187)
Other time (%) = 1.89018 (99.0326)
Comm time (%) = 0.00028652 (0.0149475)
Outpt time (%) = 0.0183779 (0.958762)
Other time (%) = 1.89817 (99.0263)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -160,33 +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 0.094663858 60.326208 20.123317 1.6666305 20.24139
840 0.19028497 60.326191 20.123452 1.6491438 20.045155
860 0.28605103 60.325301 20.123302 1.6462322 20.012481
880 0.38183498 60.324267 20.123096 1.6457454 20.007018
900 0.47761798 60.323212 20.122873 1.6456621 20.006083
920 0.57323003 60.322156 20.122641 1.6456459 20.005902
940 0.66837287 60.321102 20.122402 1.645641 20.005846
960 0.76329494 60.320051 20.122158 1.645638 20.005813
980 0.85846591 60.319003 20.121908 1.6456354 20.005783
1000 0.95354199 60.317957 20.121654 1.6456328 20.005754
1020 1.0488029 60.316914 20.121396 1.6456303 20.005726
1040 1.144012 60.315874 20.121135 1.6456279 20.005699
1060 1.2391 60.314837 20.120871 1.6456255 20.005672
1080 1.3342969 60.313803 20.120603 1.6456231 20.005645
1100 1.429821 60.312771 20.120334 1.6456208 20.005619
1120 1.525784 60.311742 20.120061 1.6456185 20.005593
1140 1.6198239 60.310716 20.119787 1.6456162 20.005568
1160 1.713886 60.309693 20.119511 1.645614 20.005543
1180 1.8080029 60.308673 20.119234 1.6456118 20.005519
1200 1.9020278 60.307655 20.118954 1.6456097 20.005495
Loop time of 1.90272 on 4 procs for 400 steps with 0 atoms
820 0.094342947 60.326208 20.123317 1.6666305 20.24139
840 0.18799996 60.326191 20.123452 1.6491438 20.045155
860 0.28284502 60.325301 20.123302 1.6462322 20.012481
880 0.37942195 60.324267 20.123096 1.6457454 20.007018
900 0.47597599 60.323212 20.122873 1.6456621 20.006083
920 0.5715971 60.322156 20.122641 1.6456459 20.005902
940 0.66542196 60.321102 20.122402 1.645641 20.005846
960 0.75967312 60.320051 20.122158 1.645638 20.005813
980 0.85646296 60.319003 20.121908 1.6456354 20.005783
1000 0.95331907 60.317957 20.121654 1.6456328 20.005754
1020 1.049902 60.316914 20.121396 1.6456303 20.005726
1040 1.1454291 60.315874 20.121135 1.6456279 20.005699
1060 1.2420609 60.314837 20.120871 1.6456255 20.005672
1080 1.3387589 60.313803 20.120603 1.6456231 20.005645
1100 1.4359031 60.312771 20.120334 1.6456208 20.005619
1120 1.5327749 60.311742 20.120061 1.6456185 20.005593
1140 1.6294301 60.310716 20.119787 1.6456162 20.005568
1160 1.7249069 60.309693 20.119511 1.645614 20.005543
1180 1.8187959 60.308673 20.119234 1.6456118 20.005519
1200 1.9112771 60.307655 20.118954 1.6456097 20.005495
Loop time of 1.91197 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000293195 (0.0154092)
Outpt time (%) = 0.0181384 (0.953286)
Other time (%) = 1.88429 (99.0313)
Comm time (%) = 0.000288725 (0.0151009)
Outpt time (%) = 0.0183105 (0.957682)
Other time (%) = 1.89337 (99.0272)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

46
examples/USER/atc/two_temperature/restart.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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
@ -8,13 +8,14 @@ Lattice spacing in x,y,z = 5.405 5.405 5.405
2880 atoms in group internal
576 atoms in group ghost
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
ATC: 2 materials defined from Ar_ttm.mat
ATC: created uniform mesh with 60 nodes, 15 unique nodes, and 14 elements
Setting up run ...
Memory usage per processor = 97.9907 Mbytes
Memory usage per processor = 55.2173 Mbytes
Step Temp E_pair E_mol TotEng Press
0 16.671491 -6505.7593 0 -6334.0647 -1236.2423
100 16.671491 -6501.3833 0 -6329.6886 -1223.1536
@ -27,13 +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 37.7773 on 4 procs for 1000 steps with 3456 atoms
Loop time of 21.6885 on 4 procs for 1000 steps with 3456 atoms
Pair time (%) = 10.8992 (28.8511)
Neigh time (%) = 4.99517 (13.2227)
Comm time (%) = 6.46988 (17.1264)
Outpt time (%) = 0.0506067 (0.13396)
Other time (%) = 15.3625 (40.6659)
Pair time (%) = 8.96213 (41.3221)
Neigh time (%) = 3.83331 (17.6744)
Comm time (%) = 1.81188 (8.35411)
Outpt time (%) = 0.000838339 (0.00386537)
Other time (%) = 7.08033 (32.6456)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -52,7 +53,7 @@ Dangerous builds = 0
ATC: created nodeset lbc with 1 nodes
ATC: created nodeset rbc with 1 nodes
Setting up run ...
Memory usage per processor = 102.974 Mbytes
Memory usage per processor = 60.2008 Mbytes
Step Temp E_pair E_mol TotEng Press
0 16.671491 -6504.4261 0 -6332.7314 -1231.2716
100 16.530548 -6502.2979 0 -6332.0547 -1225.9982
@ -75,13 +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 235.783 on 4 procs for 2000 steps with 3456 atoms
Loop time of 50.0521 on 4 procs for 2000 steps with 3456 atoms
Pair time (%) = 26.6899 (11.3197)
Neigh time (%) = 13.9674 (5.92386)
Comm time (%) = 42.2094 (17.9018)
Outpt time (%) = 0.572407 (0.242769)
Other time (%) = 152.344 (64.6118)
Pair time (%) = 18.3171 (36.5961)
Neigh time (%) = 7.84265 (15.669)
Comm time (%) = 3.58356 (7.15965)
Outpt time (%) = 0.0244664 (0.0488819)
Other time (%) = 20.2843 (40.5264)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -98,6 +99,7 @@ Neighbor list builds = 200
Dangerous builds = 0
System init for write_restart ...
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -112,7 +114,7 @@ ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
Setting up run ...
ATC: P0, found 3456 atoms in reference file
ATC: P0, read 3456 reference positions
Memory usage per processor = 102.974 Mbytes
Memory usage per processor = 60.2008 Mbytes
Step Temp E_pair E_mol TotEng Press
0 21.394021 -6453.327 0 -6232.9964 -1069.954
100 21.611528 -6449.5788 0 -6227.0081 -1058.3224
@ -135,13 +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 65.9952 on 4 procs for 2000 steps with 3456 atoms
Loop time of 52.4423 on 4 procs for 2000 steps with 3456 atoms
Pair time (%) = 19.756 (29.9355)
Neigh time (%) = 8.36309 (12.6723)
Comm time (%) = 7.43406 (11.2645)
Outpt time (%) = 0.0658885 (0.0998383)
Other time (%) = 30.3762 (46.0278)
Pair time (%) = 18.6275 (35.52)
Neigh time (%) = 7.95142 (15.1622)
Comm time (%) = 4.52928 (8.6367)
Outpt time (%) = 0.00900048 (0.0171626)
Other time (%) = 21.325 (40.6639)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

27
examples/USER/atc/two_temperature/uniform_exchange.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 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)
@ -7,6 +7,7 @@ Reading data file ...
3456 velocities
3456 atoms in group internal
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -66,13 +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 15.8836 on 4 procs for 500 steps with 3456 atoms
Loop time of 9.58745 on 4 procs for 500 steps with 3456 atoms
Pair time (%) = 6.08595 (38.316)
Neigh time (%) = 2.65869 (16.7386)
Comm time (%) = 1.88057 (11.8397)
Outpt time (%) = 0.146439 (0.921951)
Other time (%) = 5.11194 (32.1838)
Pair time (%) = 4.79318 (49.9943)
Neigh time (%) = 2.06719 (21.5615)
Comm time (%) = 0.506811 (5.2862)
Outpt time (%) = 0.00355291 (0.037058)
Other time (%) = 2.21671 (23.121)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -594,13 +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 325.113 on 4 procs for 5000 steps with 3456 atoms
Loop time of 127.046 on 4 procs for 5000 steps with 3456 atoms
Pair time (%) = 60.4693 (18.5995)
Neigh time (%) = 30.21 (9.29214)
Comm time (%) = 53.3399 (16.4066)
Outpt time (%) = 1.67016 (0.513718)
Other time (%) = 179.424 (55.1881)
Pair time (%) = 50.4994 (39.749)
Neigh time (%) = 22.1389 (17.4259)
Comm time (%) = 8.53682 (6.71948)
Outpt time (%) = 0.271518 (0.213716)
Other time (%) = 45.5992 (35.8919)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

55
examples/USER/atc/two_temperature/uniform_heating.screen
View File

@ -1,4 +1,4 @@
LAMMPS (14 Aug 2013)
LAMMPS (24 Aug 2013)
units real
atom_style atomic
boundary f p p
@ -22,6 +22,7 @@ neigh_modify every 10 delay 0 check no
# ID group atc PhysicsType ParameterFile
fix AtC internal atc two_temperature Ar_ttm.mat
ATC: constructing two_temperature coupling with parameter file Ar_ttm.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
@ -51,17 +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 7.4800179 -4258.7421 -4155.7253 15.006513 206.60693 20
200 10.47899 -4317.7651 -4214.7483 15.006513 206.60693 20
300 12.109694 -4308.7092 -4205.6924 15.006513 206.60693 20
400 13.610023 -4305.0489 -4202.0322 15.006513 206.60693 20
Loop time of 13.6154 on 4 procs for 400 steps with 2304 atoms
100 1.3325791 -4258.7421 -4155.7253 15.006513 206.60693 20
200 2.6486051 -4317.7651 -4214.7483 15.006513 206.60693 20
300 3.9597011 -4308.7092 -4205.6924 15.006513 206.60693 20
400 5.2682781 -4305.0489 -4202.0322 15.006513 206.60693 20
Loop time of 5.26857 on 4 procs for 400 steps with 2304 atoms
Pair time (%) = 2.90979 (21.3713)
Neigh time (%) = 1.344 (9.87119)
Comm time (%) = 2.62009 (19.2435)
Outpt time (%) = 0.0412001 (0.302599)
Other time (%) = 6.70033 (49.2114)
Pair time (%) = 2.31049 (43.8542)
Neigh time (%) = 0.985664 (18.7084)
Comm time (%) = 0.475472 (9.02469)
Outpt time (%) = 0.0012936 (0.0245532)
Other time (%) = 1.49565 (28.3881)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -100,23 +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 1.581583 -4284.0298 -4161.843 17.799025 245.0222 23.187441
200 3.199868 -4271.7421 -4126.3033 21.186144 291.62707 27.054401
300 4.951031 -4252.1549 -4092.7431 23.221609 319.6337 29.378203
400 6.5261829 -4243.1541 -4066.5034 25.732803 354.18694 32.245198
500 8.1686139 -4220.6621 -4038.0194 26.605675 366.20291 33.242203
600 9.6777399 -4216.5541 -4017.5256 28.992598 399.04557 35.967267
700 12.2501 -4214.2511 -3996.8158 31.673922 435.9421 39.028693
800 14.206697 -4198.8979 -3978.4057 32.119215 442.05328 39.535758
900 15.72 -4186.3755 -3963.2872 32.4974 447.23922 39.966052
1000 24.377633 -4182.9374 -3949.4046 34.018855 468.17471 41.703139
Loop time of 24.3779 on 4 procs for 1000 steps with 2304 atoms
100 1.4715371 -4284.0298 -4161.843 17.799025 245.0222 23.187441
200 2.933769 -4271.7421 -4126.3033 21.186144 291.62707 27.054401
300 4.3956921 -4252.1549 -4092.7431 23.221609 319.6337 29.378203
400 6.0637021 -4243.1541 -4066.5034 25.732803 354.18694 32.245198
500 7.543499 -4220.6621 -4038.0194 26.605675 366.20291 33.242203
600 9.032043 -4216.5541 -4017.5256 28.992598 399.04557 35.967267
700 11.389319 -4214.2511 -3996.8158 31.673922 435.9421 39.028693
800 13.271666 -4198.8979 -3978.4057 32.119215 442.05328 39.535758
900 15.191497 -4186.3755 -3963.2872 32.4974 447.23922 39.966052
1000 16.70467 -4182.9374 -3949.4046 34.018855 468.17471 41.703139
Loop time of 16.705 on 4 procs for 1000 steps with 2304 atoms
Pair time (%) = 6.42443 (26.3535)
Neigh time (%) = 2.68509 (11.0145)
Comm time (%) = 2.88995 (11.8548)
Outpt time (%) = 0.00563473 (0.0231141)
Other time (%) = 12.3728 (50.7541)
Pair time (%) = 5.95934 (35.6741)
Neigh time (%) = 2.55454 (15.2921)
Comm time (%) = 1.71944 (10.293)
Outpt time (%) = 0.0443344 (0.265396)
Other time (%) = 6.4273 (38.4754)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0