ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

ATC version 2.0, date: Aug22

Browse Source 
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10655 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
jzimmer
2013-08-22 23:31:13 +00:00
parent 56e6271883
commit a04f267b54
90 changed files with 4249 additions and 3955 deletions
Download Patch File Download Diff File Expand all files Collapse all files

72
examples/USER/atc/cauchy_born/cb_biaxial.screen
View File

@ -74,7 +74,7 @@ Memory usage per processor = 23.7277 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
0 0 -4.8909909e-07 -4.8909886e-07 -4.8910238e-07 3.8880943e-13 -1.7762988e-12 -1.6027127e-12 0 -871.99483 1
1 0 -4.8909976e-07 -4.8909976e-07 -4.8910453e-07 5.2088849e-13 -1.9469417e-12 -1.714206e-12 0 -871.99483 1
Loop time of 0.00473368 on 4 procs for 1 steps with 432 atoms
Loop time of 0.00490421 on 4 procs for 1 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -85,11 +85,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.59178e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00394475 (83.3338)
Pair time (%) = 0.00399274 (81.4145)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000563622 (11.9066)
Comm time (%) = 0.000629365 (12.8332)
Outpt time (%) = 0 (0)
Other time (%) = 0.000225306 (4.75963)
Other time (%) = 0.000282109 (5.75238)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -111,13 +111,13 @@ Memory usage per processor = 23.0409 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
1 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1
2 0 -4.8909914e-07 -4.8909896e-07 -4.8910453e-07 -2.1357027e-14 -1.8692798e-12 -1.5977131e-12 0 -871.99483 1
Loop time of 0.104706 on 4 procs for 1 steps with 432 atoms
Loop time of 0.104402 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00135338 (1.29255)
Pair time (%) = 0.00135773 (1.30048)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000187695 (0.179258)
Outpt time (%) = 0.00127697 (1.21957)
Other time (%) = 0.101888 (97.3086)
Comm time (%) = 0.000249743 (0.239213)
Outpt time (%) = 0.000364661 (0.349285)
Other time (%) = 0.10243 (98.111)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -158,7 +158,7 @@ Memory usage per processor = 23.7277 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
2 1 -91.357902 91.748981 5.9495117 4.4461448e-13 -1.151199e-12 -1.6213907e-12 0.005 -871.8904 1
4 1 -91.357902 91.748981 5.9495117 1.1843442e-13 -1.1753736e-12 2.0631862e-13 0.005 -871.8904 1
Loop time of 0.00777125 on 4 procs for 2 steps with 432 atoms
Loop time of 0.0464972 on 4 procs for 2 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -169,11 +169,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.97412e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.00634211 (81.6099)
Pair time (%) = 0.00899786 (19.3514)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000929594 (11.962)
Comm time (%) = 0.0220718 (47.4691)
Outpt time (%) = 0 (0)
Other time (%) = 0.000499547 (6.42813)
Other time (%) = 0.0154275 (33.1795)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -195,13 +195,13 @@ Memory usage per processor = 23.0409 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
4 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1
5 1 -91.357902 91.748981 5.9495117 3.2472389e-13 -1.1753736e-12 2.21851e-13 0.005 -871.8904 1
Loop time of 0.1236 on 4 procs for 1 steps with 432 atoms
Loop time of 0.195725 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00137663 (1.11378)
Pair time (%) = 0.00137478 (0.702403)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000247836 (0.200515)
Outpt time (%) = 0.00379604 (3.07124)
Other time (%) = 0.118179 (95.6145)
Comm time (%) = 0.000275254 (0.140633)
Outpt time (%) = 0.0213413 (10.9037)
Other time (%) = 0.172734 (88.2533)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -242,7 +242,7 @@ Memory usage per processor = 23.7277 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
5 2 -171.87971 184.21354 24.007425 2.4269349e-13 3.1283039e-12 2.293625e-12 0.010025 -871.15868 1
7 2 -171.87971 184.21354 24.007425 -1.0629975e-12 1.690591e-12 2.2967994e-12 0.010025 -871.15868 1
Loop time of 0.00748217 on 4 procs for 2 steps with 432 atoms
Loop time of 0.00757879 on 4 procs for 2 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -253,11 +253,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.52853e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.00619549 (82.8033)
Pair time (%) = 0.00633752 (83.6218)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000825107 (11.0276)
Comm time (%) = 0.000801086 (10.5701)
Outpt time (%) = 0 (0)
Other time (%) = 0.000461578 (6.16904)
Other time (%) = 0.00044018 (5.80805)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -279,13 +279,13 @@ Memory usage per processor = 23.0409 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
7 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1
8 2 -171.87971 184.21354 24.007425 -3.1622962e-13 1.6206953e-12 2.2890332e-12 0.010025 -871.15868 1
Loop time of 0.11824 on 4 procs for 1 steps with 432 atoms
Loop time of 0.121202 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00135481 (1.14582)
Pair time (%) = 0.00133872 (1.10454)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000240982 (0.203807)
Outpt time (%) = 0.00395924 (3.34848)
Other time (%) = 0.112685 (95.3019)
Comm time (%) = 0.000176728 (0.145813)
Outpt time (%) = 0.00424045 (3.49868)
Other time (%) = 0.115446 (95.251)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -326,7 +326,7 @@ Memory usage per processor = 23.7277 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
8 3 -256.21626 277.50951 57.50796 -1.4695091e-13 4.1657011e-13 7.7445306e-13 0.015075125 -870.22745 1
11 3 -256.21626 277.50951 57.50796 -7.7055184e-13 3.5561707e-14 -1.2297109e-12 0.015075125 -870.22745 1
Loop time of 0.00990748 on 4 procs for 3 steps with 432 atoms
Loop time of 0.0102304 on 4 procs for 3 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -337,11 +337,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.3731e-14
Iterations, force evaluations = 3 6
Pair time (%) = 0.00837588 (84.541)
Pair time (%) = 0.00859153 (83.9802)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00113231 (11.4288)
Comm time (%) = 0.00117505 (11.4858)
Outpt time (%) = 0 (0)
Other time (%) = 0.000399292 (4.0302)
Other time (%) = 0.000463843 (4.53396)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -363,13 +363,13 @@ Memory usage per processor = 23.0409 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma1 PotEng dv
11 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1
12 3 -256.21626 277.50951 57.50796 -2.5822588e-13 -1.5082689e-13 -1.3384375e-12 0.015075125 -870.22745 1
Loop time of 0.114536 on 4 procs for 1 steps with 432 atoms
Loop time of 0.150193 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00131828 (1.15097)
Pair time (%) = 0.00135154 (0.899866)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000217319 (0.189737)
Outpt time (%) = 0.00417405 (3.6443)
Other time (%) = 0.108827 (95.015)
Comm time (%) = 0.000275671 (0.183545)
Outpt time (%) = 0.011461 (7.63086)
Other time (%) = 0.137105 (91.2857)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0

72
examples/USER/atc/cauchy_born/cb_shear.screen
View File

@ -78,7 +78,7 @@ Memory usage per processor = 23.608 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
0 0 8.2990138e-10 8.090598e-10 1.2401824e-09 -2.047237e-10 -1.675329e-10 -2.052466e-10 0 -1697.76 0 0 0
2 0 1.4564068e-09 1.4626573e-09 1.5311855e-09 1.91865e-11 2.9536813e-11 -6.2429255e-12 0 -1697.76 0 0 0
Loop time of 0.00189102 on 4 procs for 2 steps with 432 atoms
Loop time of 0.00191587 on 4 procs for 2 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -89,11 +89,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.59344e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.00119233 (63.0524)
Pair time (%) = 0.00121301 (63.3139)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000420868 (22.2562)
Comm time (%) = 0.000430226 (22.4559)
Outpt time (%) = 0 (0)
Other time (%) = 0.000277817 (14.6914)
Other time (%) = 0.000272632 (14.2302)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -115,13 +115,13 @@ Memory usage per processor = 22.9213 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
2 0 1.1686684e-09 1.1704144e-09 1.1818848e-09 -7.0034742e-11 -2.0734576e-10 -2.246665e-10 0 -1697.76 0 0 0
3 0 1.3913827e-09 1.417767e-09 1.507396e-09 1.3580144e-11 6.6948897e-11 3.137377e-13 0 -1697.76 0 0 0
Loop time of 0.0196074 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0188613 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.000265002 (1.35154)
Pair time (%) = 0.000260711 (1.38225)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000140131 (0.714681)
Outpt time (%) = 0.00020355 (1.03813)
Other time (%) = 0.0189987 (96.8957)
Comm time (%) = 7.55191e-05 (0.400392)
Outpt time (%) = 0.000166357 (0.882)
Other time (%) = 0.0183587 (97.3354)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -157,7 +157,7 @@ Memory usage per processor = 23.608 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
3 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.2571381e-10 -2.3527902e-10 0.00020424837 -1697.7555 0.0204 0 0
8 1 6.886337 10.047566 -1.1516625 -2346.5185 -2.9823269e-11 1.6162796e-11 0.00020424837 -1697.7555 0.0204 0 0
Loop time of 0.00381422 on 4 procs for 5 steps with 432 atoms
Loop time of 0.00395179 on 4 procs for 5 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -168,11 +168,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 6.33382e-14
Iterations, force evaluations = 5 10
Pair time (%) = 0.00253272 (66.4021)
Pair time (%) = 0.00252736 (63.9548)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000786841 (20.6291)
Comm time (%) = 0.000944793 (23.908)
Outpt time (%) = 0 (0)
Other time (%) = 0.000494659 (12.9688)
Other time (%) = 0.000479639 (12.1373)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -194,13 +194,13 @@ Memory usage per processor = 22.9213 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
8 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.3329305e-10 -1.817966e-10 0.00020424837 -1697.7555 0.0204 0 0
9 1 6.886337 10.047566 -1.1516625 -2346.5185 -1.153706e-11 6.5233191e-11 0.00020424837 -1697.7555 0.0204 0 0
Loop time of 0.0217959 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0217289 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.000264347 (1.21283)
Pair time (%) = 0.000259042 (1.19215)
Neigh time (%) = 0 (0)
Comm time (%) = 7.84993e-05 (0.360156)
Outpt time (%) = 0.00237393 (10.8916)
Other time (%) = 0.0190791 (87.5354)
Comm time (%) = 8.25524e-05 (0.379919)
Outpt time (%) = 0.00235546 (10.8402)
Other time (%) = 0.0190319 (87.5877)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -236,7 +236,7 @@ Memory usage per processor = 23.608 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
9 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.3165313e-10 -1.7366821e-10 0.00040849673 -1697.7421 0.0408 0 0
13 2 27.545381 40.190743 -4.6066242 -4693.1379 -2.0177729e-11 5.6927478e-11 0.00040849673 -1697.7421 0.0408 0 0
Loop time of 0.00320196 on 4 procs for 4 steps with 432 atoms
Loop time of 0.00328875 on 4 procs for 4 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -247,11 +247,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 6.87297e-14
Iterations, force evaluations = 4 8
Pair time (%) = 0.00211853 (66.1634)
Pair time (%) = 0.00215971 (65.6699)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000697374 (21.7796)
Comm time (%) = 0.000714779 (21.7341)
Outpt time (%) = 0 (0)
Other time (%) = 0.000386059 (12.057)
Other time (%) = 0.000414252 (12.5961)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -273,13 +273,13 @@ Memory usage per processor = 22.9213 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
13 2 27.545381 40.190743 -4.6066242 -4693.1379 -1.1765618e-10 -1.586376e-10 0.00040849673 -1697.7421 0.0408 0 0
14 2 27.545381 40.190743 -4.6066242 -4693.1379 -3.767429e-11 6.1228867e-11 0.00040849673 -1697.7421 0.0408 0 0
Loop time of 0.0220199 on 4 procs for 1 steps with 432 atoms
Loop time of 0.0221653 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.00026226 (1.19102)
Pair time (%) = 0.000260353 (1.1746)
Neigh time (%) = 0 (0)
Comm time (%) = 7.81417e-05 (0.354869)
Outpt time (%) = 0.00238746 (10.8423)
Other time (%) = 0.019292 (87.6118)
Comm time (%) = 7.9751e-05 (0.359801)
Outpt time (%) = 0.00243849 (11.0014)
Other time (%) = 0.0193867 (87.4642)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -315,7 +315,7 @@ Memory usage per processor = 23.608 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
14 3 61.977233 90.430962 -10.364808 -7039.9591 -1.4718693e-10 -1.6595966e-10 0.0006127451 -1697.7197 0.0612 0 0
18 3 61.977233 90.430962 -10.364808 -7039.9591 -9.9031986e-12 6.1389525e-11 0.0006127451 -1697.7197 0.0612 0 0
Loop time of 0.00316238 on 4 procs for 4 steps with 432 atoms
Loop time of 0.00334573 on 4 procs for 4 steps with 432 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -326,11 +326,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 6.86812e-14
Iterations, force evaluations = 4 8
Pair time (%) = 0.00211632 (66.9217)
Pair time (%) = 0.00211412 (63.1886)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000652134 (20.6216)
Comm time (%) = 0.000744164 (22.2422)
Outpt time (%) = 0 (0)
Other time (%) = 0.000393927 (12.4566)
Other time (%) = 0.000487447 (14.5692)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -352,13 +352,13 @@ Memory usage per processor = 22.9213 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng Xy Xz Yz
18 3 61.977233 90.430962 -10.364808 -7039.9591 -5.2551822e-11 -1.5970613e-10 0.0006127451 -1697.7197 0.0612 0 0
19 3 61.977233 90.430962 -10.364808 -7039.9591 -1.697518e-12 6.6900396e-11 0.0006127451 -1697.7197 0.0612 0 0
Loop time of 0.0216184 on 4 procs for 1 steps with 432 atoms
Loop time of 0.02176 on 4 procs for 1 steps with 432 atoms
Pair time (%) = 0.000261009 (1.20735)
Pair time (%) = 0.000257969 (1.18552)
Neigh time (%) = 0 (0)
Comm time (%) = 6.9797e-05 (0.32286)
Outpt time (%) = 0.00232249 (10.7432)
Other time (%) = 0.0189651 (87.7266)
Comm time (%) = 8.10623e-05 (0.372528)
Outpt time (%) = 0.00241703 (11.1076)
Other time (%) = 0.019004 (87.3343)
Nlocal: 108 ave 108 max 108 min
Histogram: 4 0 0 0 0 0 0 0 0 0

158
examples/USER/atc/cauchy_born/cb_unistrain.screen
View File

@ -33,6 +33,12 @@ ATC: constructing shape function field estimate with parameter file Ar_CauchyBor
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify AtC mesh create 8 1 1 BOX f p p
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 'ATC::ATC_Error'
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
ATC: created uniform mesh with 36 nodes, 9 unique nodes, and 8 elements
fix_modify AtC fields none
fix_modify AtC fields add displacement
@ -40,85 +46,79 @@ 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
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)
[pharsalus:28126] *** Process received signal ***
[pharsalus:28126] Signal: Aborted (6)
[pharsalus:28126] Signal code: (-6)
[pharsalus:28124] *** Process received signal ***
[pharsalus:28123] *** Process received signal ***
[pharsalus:28124] Signal: Aborted (6)
[pharsalus:28124] Signal code: (-6)
[pharsalus:28123] Signal: Aborted (6)
[pharsalus:28123] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[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 ***
[pharsalus:28125] *** Process received signal ***
[pharsalus:28125] Signal: Aborted (6)
[pharsalus:28125] Signal code: (-6)
[pharsalus:28126] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:28126] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:28126] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:28126] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:28126] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:28124] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:28124] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:28124] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:28124] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:28124] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:28124] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:28123] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:28123] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:28123] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:28123] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:28123] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:28123] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:28123] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:28123] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:28123] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:28123] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:28124] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:28124] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:28124] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:28124] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:28124] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:28124] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:28124] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:28123] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:28123] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:28123] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:28123] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:28123] *** End of error message ***
[pharsalus:28124] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:28124] *** End of error message ***
[pharsalus:28126] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:28126] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:28126] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:28126] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:28126] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:28126] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:28125] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:28125] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:28125] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:28125] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:28125] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:28125] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:28125] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:28125] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:28125] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:28125] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:28125] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:28125] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:28125] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:28125] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:28125] *** End of error message ***
[pharsalus:28126] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:28126] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:28126] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:28126] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 3 with PID 45063 on node pharsalus exited on signal 6 (Aborted).
mpirun noticed that process rank 1 with PID 28124 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------

30
examples/USER/atc/cauchy_born/cb_unistrain_eam.screen
View File

@ -59,13 +59,13 @@ Memory usage per processor = 22.7644 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
0 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
1 0 -3138.143 0 -4765.0913 57.84 14.46 14.46
Loop time of 0.011871 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0121178 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000987768 (8.32082)
Pair time (%) = 0.000941038 (7.76575)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000169516 (1.42798)
Outpt time (%) = 0.000122964 (1.03583)
Other time (%) = 0.0105908 (89.2154)
Comm time (%) = 0.000151277 (1.24838)
Outpt time (%) = 0.00010097 (0.833239)
Other time (%) = 0.0109245 (90.1526)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -91,13 +91,13 @@ Memory usage per processor = 22.7644 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
1 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
2 1 -3138.1235 0 -5936.0512 57.84 14.46 14.46
Loop time of 0.0143747 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0143847 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000934064 (6.49796)
Pair time (%) = 0.000917554 (6.37869)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000157475 (1.0955)
Outpt time (%) = 0.00116545 (8.10763)
Other time (%) = 0.0121177 (84.2989)
Comm time (%) = 0.000136793 (0.95096)
Outpt time (%) = 0.00125676 (8.73682)
Other time (%) = 0.0120736 (83.9335)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -123,13 +123,13 @@ Memory usage per processor = 22.7644 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
2 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
3 2 -3138.0934 0 -7103.7691 57.84 14.46 14.46
Loop time of 0.014045 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0142283 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000925481 (6.5894)
Pair time (%) = 0.000911176 (6.40395)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000147581 (1.05077)
Outpt time (%) = 0.00113273 (8.06498)
Other time (%) = 0.0118392 (84.2948)
Comm time (%) = 0.000139713 (0.981936)
Outpt time (%) = 0.00123596 (8.68662)
Other time (%) = 0.0119415 (83.9275)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2

30
examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen
View File

@ -73,13 +73,13 @@ Memory usage per processor = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
0 0 -3488.8211 0 -387.61198 65.28 16.32 16.32
1 0 -3488.8211 0 -387.61198 65.28 16.32 16.32
Loop time of 0.0148683 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0147272 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000981808 (6.60335)
Pair time (%) = 0.000982463 (6.67109)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000169516 (1.14011)
Outpt time (%) = 8.64863e-05 (0.581682)
Other time (%) = 0.0136305 (91.6749)
Comm time (%) = 0.000160933 (1.09276)
Outpt time (%) = 8.54731e-05 (0.580376)
Other time (%) = 0.0134983 (91.6558)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -105,13 +105,13 @@ Memory usage per processor = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
1 1 -3488.7472 0 -447.10849 65.28 16.32 16.32
2 1 -3488.7472 0 -447.10849 65.28 16.32 16.32
Loop time of 0.0173955 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0209588 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000986218 (5.66939)
Pair time (%) = 0.00100523 (4.79623)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000169992 (0.977221)
Outpt time (%) = 0.000409067 (2.35157)
Other time (%) = 0.0158302 (91.0018)
Comm time (%) = 0.000235736 (1.12476)
Outpt time (%) = 0.000518739 (2.47504)
Other time (%) = 0.0191991 (91.604)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -137,13 +137,13 @@ Memory usage per processor = 44.055 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
2 2 -3488.6569 0 -506.40727 65.28 16.32 16.32
3 2 -3488.6569 0 -506.40727 65.28 16.32 16.32
Loop time of 0.0175592 on 4 procs for 1 steps with 896 atoms
Loop time of 0.017904 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000983775 (5.60263)
Pair time (%) = 0.000971198 (5.42446)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000178218 (1.01496)
Outpt time (%) = 0.000334024 (1.90228)
Other time (%) = 0.0160632 (91.4801)
Comm time (%) = 0.000165045 (0.921832)
Outpt time (%) = 0.000390232 (2.17957)
Other time (%) = 0.0163776 (91.4741)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2

30
examples/USER/atc/cauchy_born/cb_unistrain_linear.screen
View File

@ -76,13 +76,13 @@ Memory usage per processor = 43.9024 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
0 0 -3435.8868 0 50.003991 65.28 16.32 16.32
1 0 -3435.8868 0 50.003991 65.28 16.32 16.32
Loop time of 0.00997448 on 4 procs for 1 steps with 896 atoms
Loop time of 0.00953329 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000412762 (4.13818)
Pair time (%) = 0.000414729 (4.35033)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0001719 (1.7234)
Outpt time (%) = 6.90222e-05 (0.691988)
Other time (%) = 0.0093208 (93.4464)
Comm time (%) = 0.000173986 (1.82504)
Outpt time (%) = 0.000142694 (1.49679)
Other time (%) = 0.00880188 (92.3278)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -108,13 +108,13 @@ Memory usage per processor = 43.9024 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
1 1 -3435.904 0 -77.521908 65.28 16.32 16.32
2 1 -3435.904 0 -77.521908 65.28 16.32 16.32
Loop time of 0.0141003 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0140569 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000429213 (3.044)
Pair time (%) = 0.000423253 (3.01099)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000165761 (1.17558)
Outpt time (%) = 0.000359297 (2.54815)
Other time (%) = 0.013146 (93.2323)
Comm time (%) = 0.000144303 (1.02656)
Outpt time (%) = 0.000440001 (3.13014)
Other time (%) = 0.0130494 (92.8323)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -140,13 +140,13 @@ Memory usage per processor = 43.9024 Mbytes
Step step PotEng KinEng Press Lx Ly Lz
2 2 -3435.8757 0 -203.99195 65.28 16.32 16.32
3 2 -3435.8757 0 -203.99195 65.28 16.32 16.32
Loop time of 0.0137195 on 4 procs for 1 steps with 896 atoms
Loop time of 0.0137713 on 4 procs for 1 steps with 896 atoms
Pair time (%) = 0.000422001 (3.07592)
Pair time (%) = 0.000422537 (3.06825)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000144958 (1.05659)
Outpt time (%) = 0.000351846 (2.56457)
Other time (%) = 0.0128007 (93.3029)
Comm time (%) = 0.000160754 (1.16731)
Outpt time (%) = 0.000365794 (2.6562)
Other time (%) = 0.0128222 (93.1082)
Nlocal: 224 ave 256 max 192 min
Histogram: 2 0 0 0 0 0 0 0 0 2

72
examples/USER/atc/cauchy_born/cb_volumetric.screen
View File

@ -71,7 +71,7 @@ Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
0 0 -4.8909542e-07 -4.8909515e-07 -4.8909708e-07 3.5104429e-13 -1.4141608e-12 -8.6196267e-13 0 -1743.9897
1 0 -4.8909445e-07 -4.8909445e-07 -4.8909627e-07 2.4570879e-13 -1.3724298e-12 -8.8539776e-13 0 -1743.9897
Loop time of 0.00983393 on 4 procs for 1 steps with 864 atoms
Loop time of 0.0093472 on 4 procs for 1 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -82,11 +82,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.80689e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00797921 (81.1396)
Pair time (%) = 0.00783795 (83.8535)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00149757 (15.2286)
Comm time (%) = 0.00121826 (13.0334)
Outpt time (%) = 0 (0)
Other time (%) = 0.000357151 (3.63182)
Other time (%) = 0.00029099 (3.11312)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -108,13 +108,13 @@ Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
1 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897
2 0 -4.8909426e-07 -4.890941e-07 -4.8909627e-07 1.0203176e-13 -1.3879622e-12 -8.8539776e-13 0 -1743.9897
Loop time of 0.575954 on 4 procs for 1 steps with 864 atoms
Loop time of 0.60242 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00268799 (0.466703)
Pair time (%) = 0.00265253 (0.440312)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000530005 (0.0920221)
Outpt time (%) = 0.00400174 (0.694802)
Other time (%) = 0.568734 (98.7465)
Comm time (%) = 0.000416994 (0.0692198)
Outpt time (%) = 0.00195378 (0.324322)
Other time (%) = 0.597397 (99.1661)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -153,7 +153,7 @@ Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
2 1 -429.84615 -429.84615 -429.84615 1.6244616e-13 -2.4910642e-13 -7.3535979e-13 0.005 -1742.4738
4 1 -429.84615 -429.84615 -429.84615 -1.2399576e-13 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738
Loop time of 0.0153523 on 4 procs for 2 steps with 864 atoms
Loop time of 0.0156686 on 4 procs for 2 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -164,11 +164,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.42178e-14
Iterations, force evaluations = 2 4
Pair time (%) = 0.0126073 (82.1197)
Pair time (%) = 0.0128669 (82.1186)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0022223 (14.4753)
Comm time (%) = 0.00231802 (14.794)
Outpt time (%) = 0 (0)
Other time (%) = 0.000522733 (3.40491)
Other time (%) = 0.000483751 (3.08739)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -190,13 +190,13 @@ Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
4 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738
5 1 -429.84615 -429.84615 -429.84615 -9.7213572e-14 -9.5902644e-13 -1.3896357e-12 0.005 -1742.4738
Loop time of 0.590406 on 4 procs for 1 steps with 864 atoms
Loop time of 1.44813 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00274575 (0.465061)
Pair time (%) = 0.00264525 (0.182667)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00058037 (0.0983003)
Outpt time (%) = 0.0134678 (2.28111)
Other time (%) = 0.573612 (97.1555)
Comm time (%) = 0.00540626 (0.373328)
Outpt time (%) = 0.0249385 (1.72212)
Other time (%) = 1.41514 (97.7219)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -235,7 +235,7 @@ Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
5 2 -778.0092 -778.0092 -778.0092 7.4220526e-13 1.122178e-12 -9.6027588e-13 0.010025 -1730.6001
6 2 -778.0092 -778.0092 -778.0092 2.027045e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001
Loop time of 0.060119 on 4 procs for 1 steps with 864 atoms
Loop time of 0.00842214 on 4 procs for 1 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -246,11 +246,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 1.4759e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.0116553 (19.387)
Pair time (%) = 0.00671756 (79.7608)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0277966 (46.2359)
Comm time (%) = 0.00132638 (15.7488)
Outpt time (%) = 0 (0)
Other time (%) = 0.0206672 (34.3771)
Other time (%) = 0.000378191 (4.49045)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -272,13 +272,13 @@ Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
6 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001
7 2 -778.0092 -778.0092 -778.0092 2.7752314e-13 5.1825031e-13 -9.2993731e-13 0.010025 -1730.6001
Loop time of 0.615686 on 4 procs for 1 steps with 864 atoms
Loop time of 0.628792 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00230658 (0.374636)
Pair time (%) = 0.00227249 (0.361405)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000686169 (0.111448)
Outpt time (%) = 0.014639 (2.37767)
Other time (%) = 0.598054 (97.1362)
Comm time (%) = 0.000565886 (0.0899959)
Outpt time (%) = 0.0145682 (2.31686)
Other time (%) = 0.611385 (97.2317)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -317,7 +317,7 @@ Memory usage per processor = 23.7542 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
7 3 -1113.9681 -1113.9681 -1113.9681 -7.697124e-13 -4.3806097e-13 1.4128091e-12 0.015075125 -1723.8495
8 3 -1113.9681 -1113.9681 -1113.9681 6.6266201e-13 4.7186976e-13 2.719048e-12 0.015075125 -1723.8495
Loop time of 0.0183592 on 4 procs for 1 steps with 864 atoms
Loop time of 0.00792199 on 4 procs for 1 steps with 864 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -328,11 +328,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.31482e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00894445 (48.7191)
Pair time (%) = 0.00636637 (80.3633)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00900757 (49.0629)
Comm time (%) = 0.00122571 (15.4722)
Outpt time (%) = 0 (0)
Other time (%) = 0.000407219 (2.21806)
Other time (%) = 0.000329912 (4.1645)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -354,13 +354,13 @@ Memory usage per processor = 23.0675 Mbytes
Step step Pxx Pyy Pzz Pxy Pxz Pyz gamma PotEng
8 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495
9 3 -1113.9681 -1113.9681 -1113.9681 6.4417311e-13 5.3127209e-13 2.719048e-12 0.015075125 -1723.8495
Loop time of 0.539399 on 4 procs for 1 steps with 864 atoms
Loop time of 0.559473 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00221151 (0.409995)
Pair time (%) = 0.00215465 (0.385121)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000580788 (0.107673)
Outpt time (%) = 0.013225 (2.45181)
Other time (%) = 0.523382 (97.0305)
Comm time (%) = 0.00045836 (0.081927)
Outpt time (%) = 0.0149583 (2.67363)
Other time (%) = 0.541902 (96.8593)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0

22
examples/USER/atc/cauchy_born/flying_cube.screen
View File

@ -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 3.9743 on 4 procs for 500 steps with 864 atoms
Loop time of 2.6583 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 (%) = 2.24396 (56.4617)
Pair time (%) = 2.20028 (82.7702)
Neigh time (%) = 0 (0)
Comm time (%) = 1.37063 (34.4873)
Outpt time (%) = 0.00599617 (0.150873)
Other time (%) = 0.353717 (8.9001)
Comm time (%) = 0.405075 (15.2381)
Outpt time (%) = 0.00386053 (0.145226)
Other time (%) = 0.0490846 (1.84647)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -538,13 +538,13 @@ Step Temp Pxx Pyy Pzz TotEng Lx Ly Lz
3480 160162.49 1803377.9 -4.8910193e-07 -4.8910309e-07 410741.67 31.537365 31.537365 31.537365
3490 160162.49 1803377.9 -4.8910055e-07 -4.8910166e-07 410741.67 31.537365 31.537365 31.537365
3500 160162.49 1803377.9 -4.8910204e-07 -4.8910346e-07 410741.67 31.537365 31.537365 31.537365
Loop time of 90.1652 on 4 procs for 3500 steps with 864 atoms
Loop time of 86.704 on 4 procs for 3500 steps with 864 atoms
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)
Pair time (%) = 5.30349 (6.11678)
Neigh time (%) = 0.102296 (0.117983)
Comm time (%) = 1.95494 (2.25473)
Outpt time (%) = 1.13595 (1.31014)
Other time (%) = 78.2073 (90.2004)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -28,7 +28,7 @@ region box block 0 6 0 6 0 $c
region box block 0 6 0 6 0 6
boundary p p p
pair_style lj/cut 13.5
read_data ftcb_constV_setup.data
read_data ftcb_constV_setup.init
Reading data file ...
orthogonal box = (0 0 0) to (31.5374 31.5374 31.5374)
1 by 2 by 2 MPI processor grid
@ -181,13 +181,13 @@ Step Temp Press TotEng Lx Ly Lz
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
10000 0.19513095 6.800965 -1742.9477 31.537365 31.537365 31.537365
Loop time of 63.5403 on 4 procs for 10000 steps with 864 atoms
Loop time of 63.0111 on 4 procs for 10000 steps with 864 atoms
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)
Pair time (%) = 14.2887 (22.6765)
Neigh time (%) = 0.0612963 (0.0972785)
Comm time (%) = 5.64765 (8.96293)
Outpt time (%) = 0.00296688 (0.0047085)
Other time (%) = 43.0105 (68.2586)
Nlocal: 216 ave 223 max 212 min
Histogram: 2 0 0 0 1 0 0 0 0 1
@ -274,13 +274,13 @@ Step Temp Press TotEng Lx Ly Lz
ATC: computing bond matrix ...........done
ATC: computing bond matrix ...........done
20000 0.19726939 5.6206257 -1743.0501 31.537365 31.537365 31.537365
Loop time of 64.7984 on 4 procs for 10000 steps with 864 atoms
Loop time of 58.5387 on 4 procs for 10000 steps with 864 atoms
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)
Pair time (%) = 13.8989 (23.7432)
Neigh time (%) = 0.0561359 (0.0958954)
Comm time (%) = 3.6625 (6.25654)
Outpt time (%) = 0.00293058 (0.00500623)
Other time (%) = 40.9182 (69.8994)
Nlocal: 216 ave 231 max 208 min
Histogram: 1 1 1 0 0 0 0 0 0 1

2
examples/USER/atc/cauchy_born/in.ftcb_constV
View File

@ -19,7 +19,7 @@ lattice fcc ${lattice_constant}
region box block 0 $c 0 $c 0 $c
boundary p p p
pair_style lj/cut 13.5
read_data ftcb_constV_setup.data
read_data ftcb_constV_setup.init
mass 1 39.95
pair_coeff 1 1 0.238 3.405
# define region

2
examples/USER/atc/cauchy_born/in.read_xref
View File

@ -10,7 +10,7 @@ lattice fcc ${lattice_constant}
region box block 0 $c 0 $c 0 $c
boundary p p p
# the stretched configuration of the atoms
read_data read_xref_1.data
read_data read_xref_1.init
mass 1 39.95
pair_style lj/cut 13.5
pair_coeff 1 1 0.238 3.405

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

@ -16,7 +16,7 @@ region box block 0 4 0 4 0 $c
region box block 0 4 0 4 0 4
boundary p p p
# the stretched configuration of the atoms
read_data read_xref_1.data
read_data read_xref_1.init
Reading data file ...
orthogonal box = (-1.05125 -1.05125 -1.05125) to (22.0762 22.0762 22.0762)
1 by 2 by 2 MPI processor grid
@ -61,13 +61,13 @@ Memory usage per processor = 16.0674 Mbytes
Step Volume TotEng
0 12370.307 -416.09102
1 12370.307 -416.09102
Loop time of 0.00215995 on 4 procs for 1 steps with 256 atoms
Loop time of 0.00230527 on 4 procs for 1 steps with 256 atoms
Pair time (%) = 0.000487804 (22.584)
Pair time (%) = 0.000489831 (21.2483)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000238955 (11.063)
Outpt time (%) = 0.00136787 (63.3286)
Other time (%) = 6.53267e-05 (3.02445)
Comm time (%) = 0.000259221 (11.2447)
Outpt time (%) = 0.00143802 (62.3798)
Other time (%) = 0.000118196 (5.12721)
Nlocal: 64 ave 64 max 64 min
Histogram: 4 0 0 0 0 0 0 0 0 0

24
examples/USER/atc/drift_diffusion/convective_pulse.screen
View File

@ -113,23 +113,23 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
0 0 0.65909742 300 0.0054411845 300 10.091586
10 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
10 4 0.65909742 300 0.0054411845 300 10.091586
20 7 0.65909742 300 0.0054411845 300 10.091586
30 10 0.65909742 300 0.0054411845 300 10.091586
40 13 0.65909742 300 0.0054411845 300 10.091586
50 16 0.65909742 300 0.0054411845 300 10.091586
60 20 0.65909742 300 0.0054411845 300 10.091586
70 23 0.65909742 300 0.0054411845 300 10.091586
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
60 21 0.65909742 300 0.0054411845 300 10.091586
70 24 0.65909742 300 0.0054411845 300 10.091586
80 27 0.65909742 300 0.0054411845 300 10.091586
90 30 0.65909742 300 0.0054411845 300 10.091586
100 33 0.65909742 300 0.0054411845 300 10.091586
Loop time of 33.0507 on 4 procs for 100 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000305891 (0.000968189)
Outpt time (%) = 0.103175 (0.326564)
Other time (%) = 31.4907 (99.6725)
Comm time (%) = 0.000247061 (0.000747521)
Outpt time (%) = 0.112277 (0.339712)
Other time (%) = 32.9382 (99.6595)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -78,17 +78,17 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
0 0 0.38734836 300 1.0987928e-07 300 0.011872454
10 1.2 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454
20 2.3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453
30 3.4 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
10 1.6 0.3873484 300.00003 0.42381602 1.1554067e+09 0.011872454
20 3 0.38734851 300.00011 0.84762424 2.3107922e+09 0.011872453
30 4.4 0.38734869 300.00025 1.2714314 3.4661766e+09 0.011872354
40 5.9 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
Loop time of 5.88961 on 4 procs for 40 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 7.98702e-05 (0.00170398)
Outpt time (%) = 0.0345622 (0.737362)
Other time (%) = 4.65264 (99.2609)
Comm time (%) = 6.78897e-05 (0.0011527)
Outpt time (%) = 0.0357652 (0.607259)
Other time (%) = 5.85378 (99.3916)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -117,17 +117,17 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4] AtC[5]
40 0 0.38734894 300.00045 1.6952106 4.6215141e+09 0.011870471
50 7.1 0.38734927 300.0007 2.127197 5.798188e+09 0.012062369
50 6.7 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
70 20 0.38735014 300.00137 3.0038699 8.1852725e+09 0.01246759
80 27 0.38735069 300.0018 3.4468819 9.3912166e+09 0.012666742
Loop time of 27.176 on 4 procs for 40 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 9.38773e-05 (0.000373935)
Outpt time (%) = 0.0351194 (0.139888)
Other time (%) = 25.0701 (99.8597)
Comm time (%) = 9.42945e-05 (0.000346977)
Outpt time (%) = 0.0827827 (0.304616)
Other time (%) = 27.0932 (99.695)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

28
examples/USER/atc/drift_diffusion/null_material_ddm.screen
View File

@ -126,23 +126,23 @@ Setting up run ...
Memory usage per processor = 0.432121 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
0 0 94.264519 12 94.264519 20
100 1.019752 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
100 1.385848 94.267978 12.000392 94.299245 20.003477
200 3.728523 94.276498 12.001352 94.329947 20.006513
300 4.9649229 94.289291 12.002784 94.363814 20.009841
400 6.0002849 94.306379 12.004683 94.403041 20.013675
500 7.0283771 94.328129 12.007084 94.449527 20.018196
600 8.06024 94.355216 12.010055 94.505534 20.023614
700 9.102725 94.388659 12.0137 94.573962 20.030199
800 10.138825 94.429901 12.01817 94.65867 20.03831
900 11.177388 94.480951 12.023673 94.764998 20.048448
1000 12.21275 94.544631 12.030506 94.900724 20.061365
Loop time of 12.2113 on 4 procs for 1000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0014106 (0.0139794)
Outpt time (%) = 0.0271637 (0.269199)
Other time (%) = 10.062 (99.7168)
Comm time (%) = 0.00586259 (0.0480094)
Outpt time (%) = 0.0275312 (0.225456)
Other time (%) = 12.178 (99.7265)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

10
examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen
View File

@ -19,14 +19,14 @@ Setting up run ...
Memory usage per processor = 0.416939 Mbytes
Step CPU
0 0
1 0.020424843
Loop time of 0.0204527 on 4 procs for 1 steps with 0 atoms
1 0.039047003
Loop time of 0.036565 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 4.52995e-06 (0.0221485)
Outpt time (%) = 0.00112778 (5.51409)
Other time (%) = 0.0193204 (94.4638)
Comm time (%) = 5.48363e-06 (0.0149969)
Outpt time (%) = 0.00108153 (2.95782)
Other time (%) = 0.035478 (97.0272)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

1
examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen
View File

@ -1,4 +1,5 @@
LAMMPS (24 Aug 2013)
log schrodinger-poisson2d_Jconstraint.log
#variable iter equal 2 # need two for potential to affect density
variable iter1 equal 4 # NOTE <<<<
variable iter2 equal 25 # NOTE <<<<

24
examples/USER/atc/elastic/bar1d.screen
View File

@ -108,13 +108,13 @@ Step Temp E_pair E_mol TotEng Press
800 9.9628095e-09 -4406.6663 0 -4406.6663 -1155.1871
900 1.1034555e-08 -4406.6659 0 -4406.6659 -1155.189
1000 1.2796459e-08 -4406.6655 0 -4406.6655 -1155.191
Loop time of 19.6955 on 4 procs for 1000 steps with 2304 atoms
Loop time of 20.946 on 4 procs for 1000 steps with 2304 atoms
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)
Pair time (%) = 6.10204 (29.1322)
Neigh time (%) = 2.6388 (12.5981)
Comm time (%) = 6.81079 (32.5159)
Outpt time (%) = 0.00111789 (0.00533698)
Other time (%) = 5.39328 (25.7485)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -247,13 +247,13 @@ Step Temp E_pair E_mol TotEng Press
10800 2.0914266e-09 -4406.6645 0 -4406.6645 -1155.1951
10900 5.1353017e-10 -4406.6645 0 -4406.6645 -1155.1951
11000 5.470711e-10 -4406.6645 0 -4406.6645 -1155.195
Loop time of 189.978 on 4 procs for 10000 steps with 2304 atoms
Loop time of 202.252 on 4 procs for 10000 steps with 2304 atoms
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)
Pair time (%) = 60.2122 (29.7709)
Neigh time (%) = 25.8986 (12.8051)
Comm time (%) = 64.0708 (31.6787)
Outpt time (%) = 0.0546121 (0.027002)
Other time (%) = 52.0157 (25.7183)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2

244
examples/USER/atc/elastic/bar1d_damped.screen
View File

@ -103,13 +103,13 @@ Setting up run ...
Memory usage per processor = 65.7794 Mbytes
Step CPU KinEng PotEng
0 0 0 -191.1377
Loop time of 1.12057e-05 on 4 procs for 0 steps with 2304 atoms
Loop time of 0.0100747 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 (%) = 1.12057e-05 (100)
Other time (%) = 0.0100747 (100)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -135,23 +135,23 @@ Setting up run ...
Memory usage per processor = 65.7794 Mbytes
Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
0 0 0 -191.1377 0 0 0 0 0
100 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
100 2.3514912 1.055851e-16 -191.1377 5.3847288e-08 5.5210093e-10 4.8838395e-10 5.5210086e-10 4.8838395e-10
200 4.1970692 2.7309802e-13 -191.1377 1.505559e-06 1.1639949e-09 1.2827565e-09 1.1637935e-09 1.2827433e-09
300 6.1128652 1.7311896e-11 -191.13769 8.8450898e-06 2.0715862e-09 2.022604e-09 2.0579272e-09 2.020558e-09
400 8.028095 2.1239086e-10 -191.13768 2.6114181e-05 2.9481123e-09 2.7362141e-09 2.7703215e-09 2.6871501e-09
500 9.874994 9.6058596e-10 -191.13765 5.1722206e-05 4.1041211e-09 3.33188e-09 3.253095e-09 2.9376729e-09
600 11.733627 2.2037311e-09 -191.13762 8.020941e-05 5.6140713e-09 4.0767895e-09 3.5687157e-09 2.5638486e-09
700 13.7336 3.2720323e-09 -191.13759 0.00010864588 6.9461579e-09 5.4103466e-09 3.8327109e-09 1.9736115e-09
800 16.934835 3.9667277e-09 -191.13756 0.0001382309 7.930912e-09 7.0706824e-09 4.1286537e-09 1.5663212e-09
900 19.332207 4.6276406e-09 -191.13753 0.00016977721 8.7852e-09 8.6120146e-09 4.3243149e-09 1.3090105e-09
1000 21.166519 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 1.0142471e-08 4.111432e-09 1.1470431e-09
Loop time of 21.1678 on 4 procs for 1000 steps with 2304 atoms
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)
Pair time (%) = 5.94761 (28.0975)
Neigh time (%) = 2.58448 (12.2095)
Comm time (%) = 6.71666 (31.7306)
Outpt time (%) = 0.0180666 (0.0853498)
Other time (%) = 5.90095 (27.8771)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -186,33 +186,33 @@ Setting up run ...
Memory usage per processor = 65.9847 Mbytes
Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
1000 0 5.4647857e-09 -191.1375 0.00020107009 9.4089083e-09 0 4.111432e-09 -8.9954275e-09
1100 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
1100 1.85115 6.3421646e-09 -191.13747 0.00022971709 8.75085e-09 1.4153048e-09 2.5767395e-09 -9.3569477e-09
1200 3.688441 6.9778939e-09 -191.13745 0.00025458471 8.1727552e-09 3.1204783e-09 1.3697518e-09 -9.4201182e-09
1300 5.6639619 7.1529752e-09 -191.13743 0.00027170434 7.5897544e-09 4.5095316e-09 6.3357843e-10 -9.4773618e-09
1400 7.781117 6.6395813e-09 -191.13743 0.00027466413 6.747478e-09 5.4996207e-09 2.8850325e-10 -9.1651904e-09
1500 9.9710159 5.6922363e-09 -191.13744 0.00026126097 6.2562137e-09 5.3958429e-09 7.4259589e-10 -8.7642657e-09
1600 11.888718 4.7135957e-09 -191.13747 0.00023620822 5.9708984e-09 4.7989197e-09 1.5108282e-09 -8.165151e-09
1700 13.727641 3.4710553e-09 -191.1375 0.00020618074 5.3956633e-09 4.5850559e-09 2.1370382e-09 -7.4317528e-09
1800 15.69248 2.4145542e-09 -191.13753 0.0001751612 4.4014655e-09 4.6172904e-09 2.1438377e-09 -6.2667582e-09
1900 18.802654 2.1438948e-09 -191.13756 0.00014569893 3.408323e-09 4.1360716e-09 1.4726957e-09 -4.5311799e-09
2000 21.004306 2.1864605e-09 -191.13758 0.00012155208 2.5555543e-09 3.2626157e-09 6.5555529e-10 -2.5834443e-09
2100 22.999287 1.9032904e-09 -191.13759 0.00010654531 2.0211043e-09 2.3634891e-09 3.1602374e-10 -1.1813128e-09
2200 24.848247 1.9875147e-09 -191.1376 0.00010189892 2.0066398e-09 1.5638553e-09 1.4805596e-10 -4.8955277e-10
2300 26.763636 3.2414453e-09 -191.13759 0.00010629042 3.4949611e-09 6.0884607e-11 3.7071553e-10 -1.2166095e-09
2400 28.705316 5.4666452e-09 -191.13758 0.00011815334 6.4739473e-09 -2.0744242e-09 1.1628627e-09 -3.4626277e-09
2500 30.655643 7.1143087e-09 -191.13756 0.00013705246 9.1384443e-09 -3.3784529e-09 2.1796903e-09 -5.9902478e-09
2600 32.604953 7.1885602e-09 -191.13754 0.00016288238 1.0502632e-08 -3.4468822e-09 3.4466305e-09 -8.0921646e-09
2700 34.553524 6.4420688e-09 -191.13751 0.00019390227 1.0708869e-08 -2.5391386e-09 4.4412335e-09 -9.5081141e-09
2800 36.497489 5.6029945e-09 -191.13748 0.00022551631 9.3553209e-09 7.5058192e-11 3.8587617e-09 -9.3943471e-09
2900 39.673867 5.099105e-09 -191.13745 0.00025162655 6.936034e-09 3.8584367e-09 1.8989273e-09 -7.959387e-09
3000 42.142435 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 6.6034959e-09 6.6351749e-10 -7.0089177e-09
Loop time of 42.1438 on 4 procs for 2000 steps with 2304 atoms
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)
Pair time (%) = 12.0534 (28.6007)
Neigh time (%) = 5.25867 (12.4779)
Comm time (%) = 13.2095 (31.344)
Outpt time (%) = 0.171758 (0.407553)
Other time (%) = 11.4504 (27.1698)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -233,33 +233,33 @@ Setting up run ...
Memory usage per processor = 65.9847 Mbytes
Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
3000 0 4.5349913e-09 -191.13743 0.00026783371 5.1180916e-09 0 6.6351749e-10 -1.3612414e-08
3100 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
3100 1.9678061 3.1627635e-09 -191.13743 0.00027166541 3.3508276e-09 1.5163376e-09 2.9822385e-10 -1.3169543e-08
3200 3.9186862 2.1305486e-09 -191.13744 0.00026502967 2.292755e-09 1.9348144e-09 2.9322733e-10 -1.2923953e-08
3300 5.876344 1.7622321e-09 -191.13745 0.00025028487 2.1709597e-09 1.2092749e-09 5.6848039e-10 -1.3098658e-08
3400 7.819171 1.4627886e-09 -191.13747 0.00022947204 2.0542491e-09 2.4241837e-10 7.6881831e-10 -1.3269991e-08
3500 9.7762361 1.1457596e-09 -191.13749 0.0002071953 1.7022137e-09 -6.8412058e-10 6.5328081e-10 -1.3186597e-08
3600 11.749427 1.5322847e-09 -191.13751 0.00018851151 1.9578951e-09 -2.5376549e-09 5.0945853e-10 -1.3161338e-08
3700 15.719464 2.7199727e-09 -191.13753 0.00017501297 2.8551124e-09 -5.3147303e-09 3.5995471e-10 -1.317891e-08
3800 18.477447 3.8255198e-09 -191.13754 0.00016517255 3.776711e-09 -7.8091811e-09 1.9270828e-10 -1.3125415e-08
3900 20.447087 4.7080092e-09 -191.13754 0.00015798858 4.6102461e-09 -9.4550009e-09 1.2287245e-10 -1.3138835e-08
4000 22.501744 5.3603485e-09 -191.13755 0.00015424854 5.3157594e-09 -1.0203778e-08 1.5542087e-10 -1.3330611e-08
4100 24.489366 5.3407666e-09 -191.13755 0.00015459539 5.6318354e-09 -1.0223896e-08 3.9327183e-10 -1.3777619e-08
4200 26.376354 4.5200859e-09 -191.13754 0.000158412 5.2283097e-09 -9.7612848e-09 7.3695415e-10 -1.4260955e-08
4300 28.405007 3.248288e-09 -191.13754 0.00016494668 4.2434602e-09 -9.1569844e-09 1.0215962e-09 -1.4755402e-08
4400 30.344933 1.9718426e-09 -191.13753 0.00017370613 3.0004575e-09 -8.5412539e-09 1.0485714e-09 -1.5191473e-08
4500 32.295046 1.0175326e-09 -191.13752 0.00018301345 1.8277045e-09 -8.0355833e-09 8.1451769e-10 -1.5385018e-08
4600 34.224974 4.528091e-10 -191.13751 0.00019011125 8.8800708e-10 -7.698949e-09 4.3848726e-10 -1.5198592e-08
4700 36.382623 1.813047e-10 -191.13751 0.00019345531 3.2820899e-10 -7.6270177e-09 1.6240525e-10 -1.4863017e-08
4800 38.987805 1.0257178e-10 -191.13751 0.00019385828 1.3812287e-10 -7.7900766e-09 5.3812979e-11 -1.4605952e-08
4900 42.005577 1.9853801e-10 -191.13751 0.00019285378 1.955715e-10 -8.0515951e-09 1.5537909e-11 -1.4450335e-08
5000 44.730412 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 -8.4263349e-09 3.2542828e-11 -1.4479894e-08
Loop time of 44.7318 on 4 procs for 2000 steps with 2304 atoms
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)
Pair time (%) = 12.3213 (27.545)
Neigh time (%) = 5.4119 (12.0986)
Comm time (%) = 14.5118 (32.4418)
Outpt time (%) = 0.0807205 (0.180455)
Other time (%) = 12.406 (27.7342)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -280,33 +280,33 @@ Setting up run ...
Memory usage per processor = 65.9847 Mbytes
Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
5000 0 4.4499498e-10 -191.13751 0.00019101535 4.6651548e-10 0 3.2542828e-11 -6.0535591e-09
5100 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
5100 2.0272679 7.7530221e-10 -191.13751 0.00018808779 8.8219827e-10 -5.1894954e-10 1.1477898e-10 -6.2656816e-09
5200 3.933274 1.0914185e-09 -191.13752 0.00018469909 1.3356438e-09 -1.1167463e-09 2.5090286e-10 -6.5437879e-09
5300 5.838454 1.3329143e-09 -191.13752 0.00018160964 1.7365431e-09 -1.6964741e-09 4.0718828e-10 -6.8217529e-09
5400 7.7461629 1.504171e-09 -191.13752 0.00017917616 1.9911092e-09 -2.1593835e-09 4.9328931e-10 -7.0385998e-09
5500 9.67012 1.594802e-09 -191.13752 0.00017766571 2.0494572e-09 -2.4260642e-09 4.6275872e-10 -7.138857e-09
5600 11.57832 1.5743105e-09 -191.13752 0.00017717238 1.929034e-09 -2.4892277e-09 3.6487504e-10 -7.1146385e-09
5700 13.483264 1.4221294e-09 -191.13752 0.00017729486 1.6665332e-09 -2.3656166e-09 2.5500829e-10 -6.9804167e-09
5800 16.517638 1.1720493e-09 -191.13752 0.00017753363 1.3116581e-09 -2.0608866e-09 1.5433624e-10 -6.7800184e-09
5900 18.603953 8.6077652e-10 -191.13752 0.00017794528 9.2235699e-10 -1.6102419e-09 7.7989231e-11 -6.5963868e-09
6000 20.705212 5.2708656e-10 -191.13752 0.0001789751 5.4942864e-10 -1.0882941e-09 3.5646667e-11 -6.4862104e-09
6100 22.60226 2.325476e-10 -191.13752 0.0001807569 2.4150687e-10 -5.8295363e-10 1.6542883e-11 -6.4439488e-09
6200 24.500658 4.6103001e-11 -191.13752 0.00018302227 5.3284568e-11 -2.125555e-10 9.264294e-12 -6.4611762e-09
6300 26.400498 1.6246443e-11 -191.13752 0.00018541173 2.4386805e-11 -8.566705e-11 9.9387033e-12 -6.5339312e-09
6400 28.302093 1.4744476e-10 -191.13751 0.00018750725 1.5460292e-10 -2.1854704e-10 1.2454671e-11 -6.6323029e-09
6500 30.212429 4.0670554e-10 -191.13751 0.00018887546 4.1540944e-10 -5.5265965e-10 2.0454523e-11 -6.7446848e-09
6600 32.111596 7.1997609e-10 -191.13751 0.00018914788 7.4785363e-10 -9.9312474e-10 4.429436e-11 -6.8751447e-09
6700 34.188556 1.011863e-09 -191.13751 0.00018817658 1.080257e-09 -1.4281411e-09 8.7264316e-11 -7.0103089e-09
6800 37.400927 1.2214055e-09 -191.13751 0.00018635915 1.3481402e-09 -1.7820613e-09 1.4383303e-10 -7.1419056e-09
6900 39.786408 1.3150127e-09 -191.13752 0.00018434046 1.5093341e-09 -2.0332173e-09 2.0695782e-10 -7.2501404e-09
7000 41.642056 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 -2.1694031e-09 2.6084212e-10 -7.2971336e-09
Loop time of 41.6433 on 4 procs for 2000 steps with 2304 atoms
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)
Pair time (%) = 12.1379 (29.1473)
Neigh time (%) = 5.29516 (12.7155)
Comm time (%) = 13.1153 (31.4944)
Outpt time (%) = 0.0813919 (0.19545)
Other time (%) = 11.0136 (26.4473)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -342,33 +342,33 @@ Setting up run ...
Memory usage per processor = 67.816 Mbytes
Step CPU KinEng PotEng pe AtC[1] AtC[2] AtC[4] AtC[5]
7000 0 1.2853182e-09 -191.13752 0.0001825143 1.5377643e-09 0 2.6084212e-10 -5.1277305e-09
7100 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
7100 2.4240022 2.8900693e-05 -191.1374 0.00029858743 1.4261761e-09 -1.2147479e-11 2.7859112e-10 -5.084773e-09
7200 4.3281631 3.8729132e-06 -191.13735 0.00035026315 1.1959825e-09 8.5346681e-11 2.5313035e-10 -4.9584953e-09
7300 6.236706 1.8800545e-06 -191.13737 0.00033374421 8.9086282e-10 2.6798238e-10 2.0084282e-10 -4.7692463e-09
7400 8.149369 1.2465603e-05 -191.13743 0.00026905846 5.6202827e-10 5.0489219e-10 1.2878585e-10 -4.5511096e-09
7500 10.145284 1.6302004e-05 -191.13751 0.00018825521 2.7560343e-10 7.5207256e-10 5.6947859e-11 -4.362424e-09
7600 12.05617 9.462492e-06 -191.13758 0.00012203988 8.4877212e-11 9.6782588e-10 1.2617608e-11 -4.2488454e-09
7700 13.966913 1.652815e-06 -191.13761 8.983678e-05 1.0099314e-11 1.1176649e-09 1.4916363e-12 -4.2369828e-09
7800 15.888872 3.0576696e-07 -191.13761 9.5622171e-05 5.1427813e-11 1.1674588e-09 1.7611923e-11 -4.3302492e-09
7900 17.819243 3.2769295e-06 -191.13757 0.00012962457 1.905123e-10 1.1057791e-09 4.8229373e-11 -4.4960207e-09
8000 19.76011 4.7862796e-06 -191.13753 0.00017458341 3.9524144e-10 9.4866146e-10 7.7382429e-11 -4.6918777e-09
8100 21.686627 3.053451e-06 -191.13749 0.0002132668 6.2989738e-10 7.2412128e-10 9.7353436e-11 -4.8834384e-09
8200 25.011452 6.6180189e-07 -191.13747 0.00023418416 8.5464089e-10 4.6942869e-10 1.1187579e-10 -5.0480909e-09
8300 27.401368 3.8749151e-08 -191.13747 0.00023409933 1.0268939e-09 2.3847444e-10 1.2118338e-10 -5.1639054e-09
8400 29.285062 8.4692564e-07 -191.13748 0.0002174539 1.1122547e-09 8.8553407e-11 1.2219947e-10 -5.2187642e-09
8500 31.174187 1.392235e-06 -191.13751 0.00019325807 1.0989984e-09 5.0075535e-11 1.2293818e-10 -5.2142527e-09
8600 33.041403 9.7349899e-07 -191.13753 0.00017111327 9.8587453e-10 1.1774103e-10 1.2176493e-10 -5.1569143e-09
8700 34.897796 2.5296847e-07 -191.13754 0.00015789511 7.9484552e-10 2.5817073e-10 1.115647e-10 -5.0569238e-09
8800 36.73926 2.7539795e-09 -191.13755 0.00015589656 5.6635936e-10 4.2847179e-10 9.4176389e-11 -4.9223096e-09
8900 38.590676 2.1445555e-07 -191.13754 0.00016310107 3.4009702e-10 5.9208385e-10 7.0443075e-11 -4.7692236e-09
9000 40.467519 4.0126555e-07 -191.13753 0.00017495305 1.5426703e-10 7.172267e-10 4.3117956e-11 -4.6253241e-09
Loop time of 40.4688 on 4 procs for 2000 steps with 2304 atoms
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)
Pair time (%) = 12.0201 (29.7022)
Neigh time (%) = 5.21005 (12.8742)
Comm time (%) = 12.6976 (31.3763)
Outpt time (%) = 0.0742641 (0.183509)
Other time (%) = 10.4668 (25.8638)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2

24
examples/USER/atc/elastic/bar1d_flux.screen
View File

@ -119,13 +119,13 @@ Step myTemp myPres PotEng
800 1.3218953e-08 -0.02139071 -4509.8852
900 1.6753544e-08 -0.026203391 -4509.8852
1000 2.0559423e-08 -0.031228823 -4509.8852
Loop time of 22.401 on 4 procs for 1000 steps with 2304 atoms
Loop time of 24.1164 on 4 procs for 1000 steps with 2304 atoms
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)
Pair time (%) = 6.2026 (25.7194)
Neigh time (%) = 2.63126 (10.9107)
Comm time (%) = 7.4789 (31.0117)
Outpt time (%) = 0.0113449 (0.0470423)
Other time (%) = 7.79232 (32.3112)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -258,13 +258,13 @@ 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 209.077 on 4 procs for 10000 steps with 2304 atoms
Loop time of 226.828 on 4 procs for 10000 steps with 2304 atoms
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)
Pair time (%) = 61.0718 (26.9243)
Neigh time (%) = 25.8663 (11.4035)
Comm time (%) = 65.2721 (28.7761)
Outpt time (%) = 0.107786 (0.047519)
Other time (%) = 74.5096 (32.8486)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2

24
examples/USER/atc/elastic/bar1d_frac_step.screen
View File

@ -107,13 +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 20.9063 on 4 procs for 1000 steps with 2304 atoms
Loop time of 21.3635 on 4 procs for 1000 steps with 2304 atoms
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)
Pair time (%) = 5.95322 (27.8664)
Neigh time (%) = 2.57637 (12.0597)
Comm time (%) = 6.07497 (28.4363)
Outpt time (%) = 0.000824273 (0.00385833)
Other time (%) = 6.75807 (31.6338)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -203,13 +203,13 @@ 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 102.163 on 4 procs for 5000 steps with 2304 atoms
Loop time of 106.247 on 4 procs for 5000 steps with 2304 atoms
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)
Pair time (%) = 30.1879 (28.413)
Neigh time (%) = 12.8384 (12.0835)
Comm time (%) = 31.1491 (29.3177)
Outpt time (%) = 0.0262402 (0.0246973)
Other time (%) = 32.0453 (30.1612)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2

24
examples/USER/atc/elastic/bar1d_ghost_flux.screen
View File

@ -120,13 +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 19.9128 on 4 procs for 1000 steps with 2304 atoms
Loop time of 19.9617 on 4 procs for 1000 steps with 2304 atoms
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)
Pair time (%) = 6.09936 (30.5553)
Neigh time (%) = 2.5613 (12.8311)
Comm time (%) = 6.54273 (32.7764)
Outpt time (%) = 0.00883681 (0.0442688)
Other time (%) = 4.74949 (23.793)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -186,13 +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 57.6519 on 4 procs for 3000 steps with 2304 atoms
Loop time of 58.6723 on 4 procs for 3000 steps with 2304 atoms
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)
Pair time (%) = 18.1663 (30.9624)
Neigh time (%) = 7.63359 (13.0105)
Comm time (%) = 18.6111 (31.7205)
Outpt time (%) = 0.0372249 (0.0634454)
Other time (%) = 14.224 (24.2432)
Nlocal: 576 ave 864 max 288 min
Histogram: 2 0 0 0 0 0 0 0 0 2

10
examples/USER/atc/elastic/bar1d_thermo_elastic.screen
View File

@ -78,13 +78,13 @@ Memory usage per processor = 56.6533 Mbytes
Step Temp E_pair E_mol TotEng Press
0 29.995658 -4509.8851 0 -4303.9707 135.84496
1 29.920966 -4509.8851 0 -4304.4835 135.59617
Loop time of 0.0227677 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0230495 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00611377 (26.8528)
Pair time (%) = 0.00620443 (26.9179)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00170422 (7.48523)
Outpt time (%) = 8.44598e-05 (0.370963)
Other time (%) = 0.0148653 (65.291)
Comm time (%) = 0.0018729 (8.12555)
Outpt time (%) = 0.000100493 (0.43599)
Other time (%) = 0.0148717 (64.5206)
Nlocal: 576 ave 648 max 504 min
Histogram: 2 0 0 0 0 0 0 0 0 2

2014
examples/USER/atc/elastic/cnt_electrostatic.screen
View File

File diff suppressed because it is too large Load Diff

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

@ -13,7 +13,7 @@ boundary f f f
#atom_modify sort 0 1
pair_style tersoff
read_data tube_8_4.data
read_data tube_8_4.init
Reading data file ...
orthogonal box = (-4.34588 -4.34588 0) to (4.34588 4.34588 104.296)
1 by 1 by 4 MPI processor grid
@ -185,18 +185,18 @@ Setting up run ...
Memory usage per processor = 53.9593 Mbytes
Step CPU TotEng KinEng
0 0 -7315.3918 4.2386027e-06
20 0.77713203 -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
20 0.59360695 -7315.3918 0.0003453277
40 1.323782 -7315.3918 0.0012274403
60 1.9172139 -7315.3918 0.0026370119
80 2.5199389 -7315.3918 0.004552872
100 3.1158829 -7315.3918 0.0069472253
Loop time of 3.11591 on 4 procs for 100 steps with 1008 atoms
Pair time (%) = 0.208631 (5.74027)
Pair time (%) = 0.203463 (6.5298)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0310229 (0.853562)
Outpt time (%) = 0.0790334 (2.17452)
Other time (%) = 3.31584 (91.2316)
Comm time (%) = 0.0158597 (0.50899)
Outpt time (%) = 0.0800294 (2.56841)
Other time (%) = 2.81656 (90.3928)
Nlocal: 252 ave 256 max 248 min
Histogram: 2 0 0 0 0 0 0 0 0 2

24
examples/USER/atc/elastic/cnt_fixed_charge.screen
View File

@ -6,8 +6,8 @@ dielectric 1.
variable type string "_charge"
boundary s s f
# read in CNT
read_data cnt_9_0_100${type}.data
read_data cnt_9_0_100_charge.data
read_data cnt_9_0_100${type}.init
read_data cnt_9_0_100_charge.init
Reading data file ...
orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100)
1 by 1 by 4 MPI processor grid
@ -263,7 +263,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
480 -6155.5887 0 -0.0058774787 8.0639107e-12 96.934537 -0.1 0 0 0 -0.00094915808 0.00030232037 -4.1063286e-10 -0.0063827796 0.26227474 -0.0012514785
490 -6155.5887 0 -0.0071402115 -4.9061812e-11 96.934554 -0.1 0 0 0 -0.00094915808 0.00014674646 -1.4276993e-09 -0.0085602294 0.26227356 -0.0010959045
500 -6155.5887 0 -0.0089111607 -5.2606473e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646
Loop time of 35.8016 on 4 procs for 500 steps with 846 atoms
Loop time of 39.4484 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
@ -274,11 +274,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 0.000212848
Iterations, force evaluations = 500 1000
Pair time (%) = 7.56243 (21.1232)
Pair time (%) = 7.80279 (19.7797)
Neigh time (%) = 0 (0)
Comm time (%) = 0.909729 (2.54103)
Outpt time (%) = 0.470353 (1.31378)
Other time (%) = 26.859 (75.022)
Comm time (%) = 1.08491 (2.75021)
Outpt time (%) = 0.542379 (1.37491)
Other time (%) = 30.0183 (76.0951)
Nlocal: 211.5 ave 216 max 207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -328,13 +328,13 @@ Memory usage per processor = 54.1206 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1]
500 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646
501 -6155.5887 0 -0.0089111607 -5.2606424e-11 96.934565 -0.1 0 0 0 -0.00094915808 0.00062500656 6.8011742e-10 -0.0084420596 0.26227196 -0.0015741646
Loop time of 0.0582818 on 4 procs for 1 steps with 846 atoms
Loop time of 0.0692386 on 4 procs for 1 steps with 846 atoms
Pair time (%) = 0.0074538 (12.7892)
Pair time (%) = 0.00749618 (10.8266)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000557423 (0.956426)
Outpt time (%) = 0.0170317 (29.2229)
Other time (%) = 0.0332389 (57.0314)
Comm time (%) = 0.000554144 (0.80034)
Outpt time (%) = 0.0175228 (25.3078)
Other time (%) = 0.0436655 (63.0653)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3

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

@ -87,13 +87,13 @@ Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -1414.8 0 -1414.8 0.022463201
Loop time of 7.51019e-06 on 4 procs for 0 steps with 360 atoms
Loop time of 8.28505e-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 (%) = 7.51019e-06 (100)
Other time (%) = 8.28505e-06 (100)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -129,13 +129,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
0 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0
1 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0
Loop time of 0.00547314 on 4 procs for 1 steps with 360 atoms
Loop time of 0.0161106 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000443518 (8.10355)
Pair time (%) = 0.00301307 (18.7024)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000166178 (3.03624)
Outpt time (%) = 0.00193131 (35.2871)
Other time (%) = 0.00293213 (53.5731)
Comm time (%) = 0.00784242 (48.6786)
Outpt time (%) = 0.00216579 (13.4433)
Other time (%) = 0.00308931 (19.1756)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -158,13 +158,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
1 -1414.7633 0 0.036746101 0 0 -19.38 0.1 -19.38 40.8 0 0
2 -1414.7633 0 0.036746101 0.036746101 0 -19.38 0.1 -19.38 40.8 0 0
Loop time of 0.00696731 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00710469 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.00049299 (7.07576)
Pair time (%) = 0.000418305 (5.88773)
Neigh time (%) = 0 (0)
Comm time (%) = 7.03335e-05 (1.00948)
Outpt time (%) = 0.00176466 (25.3277)
Other time (%) = 0.00463933 (66.5871)
Comm time (%) = 0.000116169 (1.63511)
Outpt time (%) = 0.00184178 (25.9235)
Other time (%) = 0.00472844 (66.5537)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -187,13 +187,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
2 -1414.653 0 0.1469844 0.036746101 0 -19.38 0.2 -19.38 40.8 0 0
3 -1414.653 0 0.1469844 0.1469844 0 -19.38 0.2 -19.38 40.8 0 0
Loop time of 0.00712591 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00690454 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000424206 (5.95301)
Pair time (%) = 0.000412524 (5.97467)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000171483 (2.40646)
Outpt time (%) = 0.00183296 (25.7225)
Other time (%) = 0.00469726 (65.918)
Comm time (%) = 8.09431e-05 (1.17232)
Outpt time (%) = 0.00177771 (25.7469)
Other time (%) = 0.00463337 (67.1061)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -216,13 +216,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
3 -1414.4693 0 0.33071491 0.1469844 0 -19.38 0.3 -19.38 40.8 0 0
4 -1414.4693 0 0.33071491 0.33071491 0 -19.38 0.3 -19.38 40.8 0 0
Loop time of 0.00698376 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00708008 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000411212 (5.88813)
Pair time (%) = 0.000446737 (6.30977)
Neigh time (%) = 0 (0)
Comm time (%) = 6.28233e-05 (0.899563)
Outpt time (%) = 0.00179219 (25.6623)
Other time (%) = 0.00471753 (67.55)
Comm time (%) = 0.000122964 (1.73677)
Outpt time (%) = 0.00177187 (25.0261)
Other time (%) = 0.00473851 (66.9274)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -248,13 +248,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
4 -1414.1262 0.34311553 0.33071491 0.33071491 0 -19.5738 0.3 -19.5738 41.208 0.408 0.01
5 -1414.1262 0.34311553 0.33071491 0.33071491 0.34908704 -19.5738 0.3 -19.5738 41.208 0.408 0.01
Loop time of 0.0069952 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00713688 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000504553 (7.21285)
Pair time (%) = 0.000429273 (6.01485)
Neigh time (%) = 0 (0)
Comm time (%) = 9.93013e-05 (1.41956)
Outpt time (%) = 0.00179702 (25.6893)
Other time (%) = 0.00459433 (65.6783)
Comm time (%) = 0.000111639 (1.56426)
Outpt time (%) = 0.00185287 (25.9619)
Other time (%) = 0.0047431 (66.459)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -280,13 +280,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
5 -1413.1082 1.3610604 0.33071491 0.33071491 0 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201
6 -1413.1082 1.3610604 0.33071491 0.33071491 1.0612595 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201
Loop time of 0.00699663 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00708973 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000416994 (5.95993)
Pair time (%) = 0.000421166 (5.94051)
Neigh time (%) = 0 (0)
Comm time (%) = 9.25064e-05 (1.32216)
Outpt time (%) = 0.00178832 (25.5597)
Other time (%) = 0.00469881 (67.1582)
Comm time (%) = 0.00012213 (1.72263)
Outpt time (%) = 0.00182718 (25.7722)
Other time (%) = 0.00471926 (66.5647)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -312,13 +312,13 @@ Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
6 -1411.4328 3.0364818 0.33071491 0.33071491 0 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301
7 -1411.4328 3.0364818 0.33071491 0.33071491 1.7947982 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301
Loop time of 0.00717872 on 4 procs for 1 steps with 360 atoms
Loop time of 0.00712126 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000523448 (7.29166)
Pair time (%) = 0.000413716 (5.80958)
Neigh time (%) = 0 (0)
Comm time (%) = 7.17044e-05 (0.998846)
Outpt time (%) = 0.00184941 (25.7624)
Other time (%) = 0.00473416 (65.9471)
Comm time (%) = 9.44138e-05 (1.3258)
Outpt time (%) = 0.00184578 (25.9192)
Other time (%) = 0.00476736 (66.9454)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0

40
examples/USER/atc/elastic/electron_density.screen
View File

@ -120,14 +120,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
0 0 0 -0
1 0.0019478798 0 -0
Loop time of 0.00196469 on 4 procs for 1 steps with 0 atoms
1 0.0019919872 0 -0
Loop time of 0.00200647 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 4.05312e-06 (0.206298)
Outpt time (%) = 0.00036931 (18.7974)
Other time (%) = 0.00159132 (80.9963)
Comm time (%) = 2.98023e-06 (0.148531)
Outpt time (%) = 0.000409007 (20.3844)
Other time (%) = 0.00159448 (79.4671)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -160,14 +160,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
1 0 0 -0
2 0.0016391277 0 -0
Loop time of 0.00165129 on 4 procs for 1 steps with 0 atoms
2 0.001693964 0 -0
Loop time of 0.00170779 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 1.19209e-06 (0.0721917)
Outpt time (%) = 0.000236452 (14.3192)
Other time (%) = 0.00141364 (85.6086)
Comm time (%) = 1.43051e-06 (0.0837638)
Outpt time (%) = 0.000239491 (14.0235)
Other time (%) = 0.00146687 (85.8928)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -200,14 +200,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
2 0 0 -0
3 0.0016679764 0 -0
Loop time of 0.00168163 on 4 procs for 1 steps with 0 atoms
3 0.0016729832 0 -0
Loop time of 0.00168514 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 1.43051e-06 (0.0850672)
Outpt time (%) = 0.000220239 (13.0968)
Other time (%) = 0.00145996 (86.8181)
Comm time (%) = 1.2517e-06 (0.0742784)
Outpt time (%) = 0.000194848 (11.5627)
Other time (%) = 0.00148904 (88.363)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -243,14 +243,14 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU TotEng KinEng
3 0 0 -0
4 0.0016648769 0 -0
Loop time of 0.00167871 on 4 procs for 1 steps with 0 atoms
4 0.0016670227 0 -0
Loop time of 0.00168061 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 1.66893e-06 (0.0994177)
Outpt time (%) = 0.000243187 (14.4866)
Other time (%) = 0.00143385 (85.414)
Comm time (%) = 7.7486e-07 (0.0461058)
Outpt time (%) = 0.000188708 (11.2285)
Other time (%) = 0.00149113 (88.7254)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -7,8 +7,8 @@ variable type string "_charge"
boundary s s f
# read in CNT
read_data cnt_9_0_100${type}.data
read_data cnt_9_0_100_charge.data
read_data cnt_9_0_100${type}.init
read_data cnt_9_0_100_charge.init
Reading data file ...
orthogonal box = (-7.04598 -7.04598 0) to (7.04598 7.04598 100)
1 by 1 by 4 MPI processor grid
@ -310,7 +310,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
480 -6155.851 0 6.13809e-10 -4.9012022e-10 96.935509 -0.025 0 0 0 0 -5.5839534e-08 4.5710027e-08 8.7271236e-05 0 5.5839543e-08 5.5839543e-08
490 -6155.851 0 -6.1673512e-10 5.8106663e-10 96.935508 -0.025 0 0 0 0 8.9417248e-08 -6.795396e-08 4.2860856e-05 0 -8.941724e-08 -8.941724e-08
500 -6155.851 0 -1.4672717e-11 -1.0669776e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116217e-08 1.9116217e-08
Loop time of 35.1964 on 4 procs for 500 steps with 846 atoms
Loop time of 37.2211 on 4 procs for 500 steps with 846 atoms
Minimization stats:
Stopping criterion = max force evaluations
@ -321,11 +321,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.97842e-07
Iterations, force evaluations = 500 1000
Pair time (%) = 7.61761 (21.6432)
Pair time (%) = 7.76342 (20.8576)
Neigh time (%) = 0 (0)
Comm time (%) = 0.696688 (1.97943)
Outpt time (%) = 0.495435 (1.40763)
Other time (%) = 26.3867 (74.9698)
Comm time (%) = 0.991909 (2.66491)
Outpt time (%) = 0.503773 (1.35346)
Other time (%) = 27.962 (75.124)
Nlocal: 211.5 ave 216 max 207 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -352,7 +352,7 @@ Memory usage per processor = 55.3135 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1]
500 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08
501 -6155.851 0 -1.4672652e-11 -1.0669743e-11 96.935508 -0.025 0 0 0 0 -1.9116216e-08 1.6870874e-08 3.2008126e-05 0 1.9116216e-08 1.9116216e-08
Loop time of 0.122442 on 4 procs for 1 steps with 846 atoms
Loop time of 0.213996 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -363,11 +363,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.5 2.48921e-07
Iterations, force evaluations = 1 2
Pair time (%) = 0.0222604 (18.1804)
Pair time (%) = 0.0223284 (10.434)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00161147 (1.31611)
Comm time (%) = 0.00661814 (3.09265)
Outpt time (%) = 0 (0)
Other time (%) = 0.0985701 (80.5035)
Other time (%) = 0.185049 (86.4733)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -456,7 +456,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
680 -6155.851 0 0.0091353864 -1.2005671e-09 96.935506 -0.025 0 0 0 0.00083333333 -0.00098634606 -5.6084108e-09 -0.0001949811 -7.612822e-06 0.0018196794 0.0018196794
690 -6155.851 0 0.0092720897 -6.6192949e-11 96.935506 -0.025 0 0 0 0.00083333333 -0.0015552585 -8.6270391e-10 9.3688022e-05 -7.7267414e-06 0.0023885919 0.0023885919
699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072
Loop time of 13.8117 on 4 procs for 198 steps with 846 atoms
Loop time of 13.852 on 4 procs for 198 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -467,11 +467,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.0078125 9.80074e-07
Iterations, force evaluations = 198 409
Pair time (%) = 3.09424 (22.403)
Pair time (%) = 3.01989 (21.8011)
Neigh time (%) = 0 (0)
Comm time (%) = 0.317985 (2.30228)
Outpt time (%) = 0.173301 (1.25474)
Other time (%) = 10.2262 (74.04)
Comm time (%) = 0.35938 (2.59442)
Outpt time (%) = 0.167056 (1.206)
Other time (%) = 10.3057 (74.3985)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -499,7 +499,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
699 -6155.851 0 0.0093583676 1.0464746e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017464739 2.5209399e-08 7.7398462e-05 -7.7986397e-06 0.0025798072 0.0025798072
700 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462
701 -6155.851 0 0.0093585294 1.0053739e-09 96.935509 -0.025 0 0 0 0.00083333333 -0.0017544129 2.4247674e-08 5.1686313e-05 -7.7987745e-06 0.0025877462 0.0025877462
Loop time of 0.497581 on 4 procs for 2 steps with 846 atoms
Loop time of 0.500941 on 4 procs for 2 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -510,11 +510,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.26666e-06
Iterations, force evaluations = 2 14
Pair time (%) = 0.110527 (22.2128)
Pair time (%) = 0.110394 (22.0373)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00821733 (1.65146)
Outpt time (%) = 0.00871897 (1.75227)
Other time (%) = 0.370118 (74.3835)
Comm time (%) = 0.00850546 (1.6979)
Outpt time (%) = 0.00855023 (1.70683)
Other time (%) = 0.373492 (74.558)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -611,7 +611,7 @@ Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2]
960 -6155.8511 0 0.12158268 2.8258211e-09 96.935015 -0.025 0 0 0 0.0016666667 0.0013596908 -1.5767032e-06 0.0030979015 -0.00020263779 0.00030697591 0.00030697591
970 -6155.8511 0 0.12403838 -1.3425882e-09 96.935054 -0.025 0 0 0 0.0016666667 0.0017582125 -2.2550336e-07 -0.0026021546 -0.00020673063 -9.1545869e-05 -9.1545869e-05
972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487
Loop time of 17.2257 on 4 procs for 271 steps with 846 atoms
Loop time of 18.9831 on 4 procs for 271 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -622,11 +622,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.38092e-06
Iterations, force evaluations = 271 553
Pair time (%) = 4.07028 (23.6291)
Pair time (%) = 4.23057 (22.286)
Neigh time (%) = 0 (0)
Comm time (%) = 0.294476 (1.70952)
Outpt time (%) = 0.26192 (1.52052)
Other time (%) = 12.599 (73.1408)
Comm time (%) = 0.444459 (2.34135)
Outpt time (%) = 0.285844 (1.50579)
Other time (%) = 14.0222 (73.8668)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -653,7 +653,7 @@ Memory usage per processor = 55.3135 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1]
972 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487
973 -6155.8511 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0016666667 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00020675674 -0.00010577487 -0.00010577487
Loop time of 0.277707 on 4 procs for 1 steps with 846 atoms
Loop time of 0.276678 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -664,11 +664,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.38092e-06
Iterations, force evaluations = 1 7
Pair time (%) = 0.0594426 (21.4048)
Pair time (%) = 0.0592532 (21.416)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00426239 (1.53485)
Comm time (%) = 0.00445354 (1.60965)
Outpt time (%) = 0 (0)
Other time (%) = 0.214002 (77.0604)
Other time (%) = 0.212971 (76.9744)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -738,7 +738,7 @@ Memory usage per processor = 55.3135 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1]
973 -6155.8512 0 0.12405405 -2.2177075e-10 96.935054 -0.025 0 0 0 0.0025 0.0017724415 -1.7549598e-07 -0.0025842017 -0.00031013512 0.00072755846 0.00072755846
977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508
Loop time of 1.26332 on 4 procs for 4 steps with 846 atoms
Loop time of 0.642673 on 4 procs for 4 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -749,11 +749,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.01449e-06
Iterations, force evaluations = 4 19
Pair time (%) = 0.146343 (11.5841)
Pair time (%) = 0.146203 (22.7492)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0507042 (4.01358)
Comm time (%) = 0.0112098 (1.74425)
Outpt time (%) = 0 (0)
Other time (%) = 1.06627 (84.4024)
Other time (%) = 0.485261 (75.5066)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -780,7 +780,7 @@ Memory usage per processor = 55.3135 Mbytes
Step TotEng KinEng CM[1] CM[2] CM[3] Q AtC[4] AtC[5] AtC[6] AtC[7] FIX[1] FIX[2] FIX[3] AtC FSUM[1] RSUM[1]
977 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508
978 -6155.8512 0 0.12406088 -1.0970139e-09 96.935055 -0.025 0 0 0 0.0025 0.0017262049 -1.3531203e-07 -0.0026622077 -0.0003101522 0.00077379508 0.00077379508
Loop time of 0.277097 on 4 procs for 1 steps with 846 atoms
Loop time of 0.278387 on 4 procs for 1 steps with 846 atoms
Minimization stats:
Stopping criterion = linesearch alpha is zero
@ -791,11 +791,11 @@ Minimization stats:
Final line search alpha, max atom move = 0.015625 1.01449e-06
Iterations, force evaluations = 1 7
Pair time (%) = 0.0593459 (21.417)
Pair time (%) = 0.0594899 (21.3695)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00436586 (1.57557)
Comm time (%) = 0.00490099 (1.76049)
Outpt time (%) = 0 (0)
Other time (%) = 0.213385 (77.0074)
Other time (%) = 0.213996 (76.87)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3

457
examples/USER/atc/elastic/electrostatic_bending_dos.screen
View File

@ -5,7 +5,7 @@ dielectric 1.
boundary s s f
# read in CNT
read_data min_CNT_dos.data
read_data min_CNT_dos.init
Reading data file ...
orthogonal box = (-3.72623 -3.66963 0) to (3.60284 3.66963 100)
1 by 1 by 4 MPI processor grid
@ -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 1.2219e-05 on 4 procs for 0 steps with 846 atoms
Loop time of 6.67572e-06 on 4 procs for 0 steps with 846 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 1.2219e-05 (100)
Other time (%) = 6.67572e-06 (100)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3
@ -234,19 +234,6 @@ 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
@ -272,69 +259,375 @@ label loop_i
minimize 0 0 1000 1000
WARNING: Resetting reneighboring criteria during minimization (../min.cpp:173)
Setting up minimization ...
[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).
--------------------------------------------------------------------------
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 47.2134 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 (%) = 7.6071 (16.1121)
Neigh time (%) = 0 (0)
Comm time (%) = 0.754668 (1.59842)
Outpt time (%) = 0.00579727 (0.0122789)
Other time (%) = 38.8459 (82.2772)
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 52.4279 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 (%) = 7.585 (14.4675)
Neigh time (%) = 0 (0)
Comm time (%) = 1.125 (2.1458)
Outpt time (%) = 0.0108191 (0.0206361)
Other time (%) = 43.7071 (83.3661)
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 45.7556 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 (%) = 7.4391 (16.2583)
Neigh time (%) = 0 (0)
Comm time (%) = 0.7151 (1.56287)
Outpt time (%) = 0.00588948 (0.0128716)
Other time (%) = 37.5955 (82.1659)
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

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

@ -9,7 +9,7 @@ lattice diamond 3.6
pair_style tersoff
boundary s s f
read_data tube_8_4.data
read_data tube_8_4.init
# PARAMETERS-----------------------------
variable L equal zhi-zlo

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

@ -6,7 +6,7 @@ dielectric 1.
variable type string "_charge"
boundary s s f
# read in CNT
read_data cnt_9_0_100${type}.data
read_data cnt_9_0_100${type}.init
lattice diamond 3.6 # NOTE ???
pair_style airebo 3.0
pair_coeff * * ./CH.airebo C

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

@ -7,7 +7,7 @@ variable type string "_charge"
boundary s s f
# read in CNT
read_data cnt_9_0_100${type}.data
read_data cnt_9_0_100${type}.init
lattice diamond 3.6 # NOTE ???
pair_style airebo 3.0
pair_coeff * * ./CH.airebo C

68
examples/USER/atc/elastic/no_atoms.screen
View File

@ -23,43 +23,43 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU
0 0
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
100 0.21557307
200 0.41642809
300 0.6179831
400 0.82021117
500 1.02105
600 1.220226
700 1.4216061
800 1.6228402
900 1.8280079
1000 2.0404971
1100 3.5931602
1200 3.9245431
1300 4.1239731
1400 4.3234711
1500 4.525166
1600 4.725646
1700 4.9276969
1800 5.128721
1900 5.329639
2000 5.533586
2100 6.269748
2200 6.4875531
2300 6.6839621
2400 6.879581
2500 7.0752621
2600 7.271199
2700 7.4665451
2800 7.661917
2900 7.856883
3000 8.0528409
Loop time of 8.05285 on 4 procs for 3000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00215024 (0.0364762)
Outpt time (%) = 0.0040859 (0.0693124)
Other time (%) = 5.88867 (99.8942)
Comm time (%) = 0.00228244 (0.0283432)
Outpt time (%) = 0.00645781 (0.0801927)
Other time (%) = 8.04411 (99.8915)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -5,11 +5,11 @@ Created orthogonal box = (0 0 0) to (525.623 52.5623 52.5623)
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
@ -26,43 +26,43 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU
0 0
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
100 2.1066351
200 4.140079
300 6.1538899
400 8.1631861
500 10.181937
600 12.204611
700 14.223403
800 17.350649
900 19.90096
1000 21.898739
1100 23.938567
1200 26.278074
1300 28.28702
1400 30.292373
1500 32.318474
1600 34.354097
1700 37.096822
1800 39.421984
1900 41.417953
2000 43.41916
2100 45.446625
2200 47.446915
2300 49.560144
2400 51.568924
2500 54.260083
2600 57.053021
2700 59.37361
2800 61.375514
2900 63.364057
3000 65.359522
Loop time of 65.3595 on 4 procs for 3000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0045175 (0.0071715)
Outpt time (%) = 0.016863 (0.0267699)
Other time (%) = 62.9709 (99.9661)
Comm time (%) = 0.00770777 (0.0117929)
Outpt time (%) = 0.0109929 (0.0168192)
Other time (%) = 65.3408 (99.9714)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

68
examples/USER/atc/elastic/no_atoms_cb_linear.screen
View File

@ -27,43 +27,43 @@ Setting up run ...
Memory usage per processor = 0.432442 Mbytes
Step CPU
0 0
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
100 0.19531417
200 0.39033318
300 0.58423305
400 0.77834201
500 0.97313714
600 1.168437
700 1.3632851
800 1.5582452
900 1.7559192
1000 1.9559562
1100 2.1555541
1200 2.355581
1300 2.5556512
1400 2.7564802
1500 3.104614
1600 3.3745582
1700 3.6645651
1800 3.884989
1900 4.1365671
2000 4.348335
2100 4.6592021
2200 4.898972
2300 5.1837392
2400 5.7676222
2500 6.870537
2600 7.070621
2700 7.3157592
2800 7.6500981
2900 7.894762
3000 8.1367352
Loop time of 8.13676 on 4 procs for 3000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0020436 (0.0278402)
Outpt time (%) = 0.0107203 (0.146043)
Other time (%) = 7.32772 (99.8261)
Comm time (%) = 0.00204152 (0.0250901)
Outpt time (%) = 0.0049302 (0.0605916)
Other time (%) = 8.12979 (99.9143)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

260
examples/USER/atc/fluids/bar1d_fluids.screen
View File

@ -20,22 +20,22 @@ 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 1.1 -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
400 2.2 -1063.5946 -1361.6756 1073.0916 100 100
600 3 -1074.9626 -1373.0436 1073.0916 100 100
800 3.9 -1081.7626 -1379.8436 1073.0916 100 100
1000 4.7 -1078.0299 -1376.1109 1073.0916 100 100
1200 5.6 -1084.8934 -1382.9744 1073.0916 100 100
1400 6.4 -1082.8007 -1380.8817 1073.0916 100 100
1600 7.3 -1091.2229 -1389.3039 1073.0916 100 100
1800 8.2 -1089.9946 -1388.0756 1073.0916 100 100
2000 9 -1090.382 -1388.463 1073.0916 100 100
Loop time of 9.04165 on 4 procs for 2000 steps with 1288 atoms
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)
Pair time (%) = 4.58364 (50.6947)
Neigh time (%) = 1.84137 (20.3654)
Comm time (%) = 1.23272 (13.6338)
Outpt time (%) = 0.00281537 (0.0311377)
Other time (%) = 1.3811 (15.2749)
Nlocal: 322 ave 348 max 291 min
Histogram: 1 0 1 0 0 0 0 0 0 2
@ -57,33 +57,33 @@ Setting up run ...
Memory usage per processor = 25.6115 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -1090.382 -1388.463 1073.0916 100 100
100 0.44 -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
100 0.47 -1087.5927 -1390.2846 1075.454 101.54684 100.25977
200 0.94 -1081.8609 -1380.2432 1075.0766 100.10105 100.30105
300 1.4 -1076.5286 -1384.5736 1077.5462 103.3427 100.56974
400 1.9 -1078.3503 -1388.7033 1083.8991 104.11699 101.14862
500 2.4 -1074.2004 -1390.3057 1091.383 106.04678 101.81783
600 2.8 -1072.5105 -1390.2059 1098.5161 106.58021 102.45902
700 3.3 -1065.5654 -1373.1988 1105.2316 103.20464 103.06686
800 3.8 -1062.4651 -1386.6034 1110.624 108.74168 103.56901
900 4.3 -1054.767 -1378.04 1119.5121 108.45141 104.35038
1000 4.7 -1048.6471 -1376.1878 1129.6369 109.88311 105.23054
1100 5.4 -1049.0911 -1378.9232 1137.6524 110.65183 105.94222
1200 5.9 -1048.3472 -1381.7201 1147.7652 111.83972 106.82141
1300 6.3 -1051.0343 -1380.5791 1156.3021 110.55547 107.57474
1400 6.8 -1047.5028 -1377.2009 1162.231 110.60686 108.11974
1500 7.5 -1049.3227 -1379.9459 1168.2617 110.91724 108.67288
1600 8.2 -1044.2411 -1376.4008 1172.3108 111.43272 109.06773
1700 8.7 -1041.3107 -1376.9092 1178.0968 112.58635 109.60132
1800 9.2 -1041.7106 -1387.1043 1185.6231 115.87242 110.27393
1900 9.7 -1032.7907 -1374.3649 1193.8935 114.59107 111.00596
2000 11 -1026.8551 -1378.0117 1201.8627 117.80577 111.71394
Loop time of 11.2746 on 4 procs for 2000 steps with 1288 atoms
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)
Pair time (%) = 4.72937 (41.9472)
Neigh time (%) = 1.91532 (16.9879)
Comm time (%) = 1.47289 (13.0638)
Outpt time (%) = 0.010129 (0.0898395)
Other time (%) = 3.14687 (27.9112)
Nlocal: 322 ave 342 max 299 min
Histogram: 1 0 1 0 0 0 0 0 0 2
@ -166,98 +166,98 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2]
ATC: P0, Iterative solve for lambda failed to converge after 50 iterations, final tolerance was 2.79083
terminate called after throwing an instance of 'ATC::ATC_Error'
terminate called after throwing an instance of '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 ***
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 'ATC::ATC_Error'
[pharsalus:18190] *** Process received signal ***
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:18193] *** Process received signal ***
[pharsalus:18193] Signal: Aborted (6)
[pharsalus:18193] Signal code: (-6)
[pharsalus:18189] *** Process received signal ***
[pharsalus:18190] Signal: Aborted (6)
[pharsalus:18190] Signal code: (-6)
[pharsalus:18191] *** Process received signal ***
[pharsalus:18191] Signal: Aborted (6)
[pharsalus:18191] Signal code: (-6)
[pharsalus:18189] Signal: Aborted (6)
[pharsalus:18189] Signal code: (-6)
[pharsalus:18190] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:18190] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:18190] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:18190] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:18190] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:18190] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:18190] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:18190] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
[pharsalus:18190] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
[pharsalus:18190] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
[pharsalus:18190] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
[pharsalus:18190] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
[pharsalus:18190] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
[pharsalus:18190] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:18190] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:18190] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:18190] [16] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:18190] *** End of error message ***
[pharsalus:18193] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:18189] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:18189] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:18189] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:18189] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:18189] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:18189] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:18189] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:18189] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
[pharsalus:18189] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
[pharsalus:18189] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
[pharsalus:18189] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
[pharsalus:18189] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
[pharsalus:18189] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
[pharsalus:18189] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:18189] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:18189] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:18189] [16] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:18189] *** End of error message ***
[pharsalus:18191] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:18191] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:18191] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:18191] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:18191] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:18191] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:18191] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:18191] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
[pharsalus:18191] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
[pharsalus:18191] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
[pharsalus:18191] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
[pharsalus:18191] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
[pharsalus:18191] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
[pharsalus:18191] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:18191] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:18191] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:18191] [16] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:18191] *** End of error message ***
[pharsalus:18193] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:18193] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:18193] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:18193] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:18193] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:18193] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:18193] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC15final_integrateEv+0x8b) [0x69382b]
[pharsalus:18193] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Modify15final_integrateEv+0x46) [0x7fbf86]
[pharsalus:18193] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS6Verlet3runEi+0x280) [0xa945e0]
[pharsalus:18193] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Run7commandEiPPc+0x296) [0xa5f496]
[pharsalus:18193] [11] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15command_creatorINS_3RunEEEvPNS_6LAMMPSEiPPc+0x33) [0x7cf903]
[pharsalus:18193] [12] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0x7a7) [0x7cd2c7]
[pharsalus:18193] [13] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:18193] [14] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:18193] [15] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:18193] [16] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:18193] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 1 with PID 45803 on node pharsalus exited on signal 6 (Aborted).
mpirun noticed that process rank 2 with PID 18191 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------

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

@ -21,7 +21,7 @@ pair_style lj/cut 13.0
lattice fcc $a
lattice fcc 5.7190250320000002304
Lattice spacing in x,y,z = 5.71903 5.71903 5.71903
read_data interface_init.data
read_data interface.init
Scanning data file ...
Reading data file ...
orthogonal box = (0 0 0) to (114.381 22.8761 22.8761)

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

@ -33,7 +33,7 @@ pair_style lj/cut 13.0
lattice fcc $a
lattice fcc 5.7190250320000002304
Lattice spacing in x,y,z = 5.71903 5.71903 5.71903
read_data interface_init.data
read_data interface.init
Scanning data file ...
Reading data file ...
orthogonal box = (0 0 0) to (114.381 22.8761 22.8761)

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

@ -15,7 +15,7 @@ newton off
pair_style lj/cut 13.000000
pair_modify mix arithmetic
read_data waternve.atm
read_data waternve.init
Scanning data file ...
Reading data file ...
orthogonal box = (-19.38 -19.38 -21.88) to (19.38 19.38 23.94)
@ -178,14 +178,14 @@ Step E_pair E_mol TotEng Press fluidT
800 -9250.72 0 -9226.768 -55686.507 294.64934
900 -9251.0634 0 -9227.1621 -55774.601 292.41664
1000 -9250.8046 0 -9227.0389 -55778.639 286.45437
Loop time of 32.2267 on 4 procs for 1000 steps with 1982 atoms
Loop time of 33.0028 on 4 procs for 1000 steps with 1982 atoms
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)
Pair time (%) = 6.77354 (20.5241)
Bond time (%) = 0.000575602 (0.0017441)
Neigh time (%) = 0.0390739 (0.118396)
Comm time (%) = 0.339662 (1.02919)
Outpt time (%) = 0.0657595 (0.199255)
Other time (%) = 25.7842 (78.1273)
Nlocal: 495.5 ave 976 max 63 min
Histogram: 2 0 0 0 0 0 0 0 1 1

30
examples/USER/atc/fluids/liquid_electrostatic.screen
View File

@ -110,22 +110,22 @@ Setting up run ...
Memory usage per processor = 63.7188 Mbytes
Step CPU TotEng KinEng
0 0 35.202587 65.819079
100 0.12559009 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
100 0.25212598 35.132776 72.573174
200 0.49600196 37.926061 85.105883
300 0.73696208 43.306749 97.61592
400 0.90526915 50.460579 107.44276
500 1.0298591 58.987352 111.76417
600 1.155468 68.996097 125.58655
700 1.2822959 79.481129 137.54934
800 1.4155531 89.704034 154.18784
Loop time of 1.41558 on 4 procs for 800 steps with 192 atoms
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)
Pair time (%) = 0.0789945 (5.58036)
Bond time (%) = 0.000133634 (0.00944019)
Neigh time (%) = 0.0765244 (5.40587)
Comm time (%) = 0.0761636 (5.38038)
Outpt time (%) = 0.00376701 (0.266111)
Other time (%) = 1.18 (83.3578)
Nlocal: 48 ave 73 max 35 min
Histogram: 1 1 1 0 0 0 0 0 0 1

14
examples/USER/atc/fluids/opp_force.screen
View File

@ -121,14 +121,14 @@ Step TotEng Temp Press PotEng Fn Fp
800 17805.47 15491.378 14643513 16654.08 2644.7457 -2644.7457
900 20614.308 23711.81 16239209 18851.938 218.5282 -218.5282
1000 22067.741 26242.181 17175599 20117.302 -752.00587 752.00587
Loop time of 3.63361 on 4 procs for 1000 steps with 576 atoms
Loop time of 4.29563 on 4 procs for 1000 steps with 576 atoms
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)
Pair time (%) = 1.58551 (36.9097)
Bond time (%) = 0.000192702 (0.004486)
Neigh time (%) = 0.0330397 (0.769147)
Comm time (%) = 0.338273 (7.87483)
Outpt time (%) = 0.0100924 (0.234945)
Other time (%) = 2.32853 (54.2069)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0

60
examples/USER/atc/fluids/poisson.screen
View File

@ -78,14 +78,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
0 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13
1 13388.811 0 12185513 13388.811 -11520 -5.4091662e-13
Loop time of 0.00830519 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00876236 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00297707 (35.8459)
Bond time (%) = 2.38419e-07 (0.00287072)
Pair time (%) = 0.00293046 (33.4438)
Bond time (%) = 2.98023e-07 (0.00340118)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000398695 (4.80056)
Outpt time (%) = 0.00104666 (12.6024)
Other time (%) = 0.00388253 (46.7482)
Comm time (%) = 0.000374079 (4.26916)
Outpt time (%) = 0.00139093 (15.874)
Other time (%) = 0.00406659 (46.4097)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -122,14 +122,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
1 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13
2 13388.811 0 12185513 13388.811 -200361.27 6.719863e-13
Loop time of 0.00797027 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00804049 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00295955 (37.1323)
Bond time (%) = 2.98023e-07 (0.00373918)
Pair time (%) = 0.00292277 (36.3507)
Bond time (%) = 7.7486e-07 (0.00963698)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000350654 (4.39952)
Outpt time (%) = 0.000887036 (11.1293)
Other time (%) = 0.00377274 (47.3351)
Comm time (%) = 0.000391722 (4.87187)
Outpt time (%) = 0.000965953 (12.0136)
Other time (%) = 0.00375926 (46.7542)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -157,14 +157,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
2 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12
3 13388.811 0 12185513 13388.811 -252475.24 1.1650611e-12
Loop time of 0.00816 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00827122 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00294703 (36.1156)
Bond time (%) = 5.36442e-07 (0.00657405)
Pair time (%) = 0.00292873 (35.4087)
Bond time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000403166 (4.94076)
Outpt time (%) = 0.00085324 (10.4564)
Other time (%) = 0.00395602 (48.4807)
Comm time (%) = 0.000398278 (4.81523)
Outpt time (%) = 0.000935972 (11.316)
Other time (%) = 0.00400823 (48.46)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -194,14 +194,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
3 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13
4 13388.811 0 12185513 13388.811 -225709.12 9.1181426e-13
Loop time of 0.0081799 on 4 procs for 1 steps with 576 atoms
Loop time of 0.00827569 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00293809 (35.9184)
Bond time (%) = 2.38419e-07 (0.00291469)
Pair time (%) = 0.00293577 (35.4746)
Bond time (%) = 5.36442e-07 (0.00648214)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000377715 (4.61759)
Outpt time (%) = 0.000873506 (10.6787)
Other time (%) = 0.00399035 (48.7824)
Comm time (%) = 0.000405252 (4.8969)
Outpt time (%) = 0.000962913 (11.6354)
Other time (%) = 0.00397122 (47.9866)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -233,14 +233,14 @@ Memory usage per processor = 48.9866 Mbytes
Step TotEng Temp Press PotEng Fx Fy
4 13388.811 0 12185513 13388.811 4.3291948e-09 -1.4571568e-12
5 13388.811 0 12185513 13388.811 4.3364707e-09 -1.4571568e-12
Loop time of 0.00845003 on 4 procs for 1 steps with 576 atoms
Loop time of 0.0088349 on 4 procs for 1 steps with 576 atoms
Pair time (%) = 0.00297916 (35.2562)
Bond time (%) = 5.36442e-07 (0.0063484)
Pair time (%) = 0.0029276 (33.1368)
Bond time (%) = 7.15256e-07 (0.0080958)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000409603 (4.84736)
Outpt time (%) = 0.000993252 (11.7544)
Other time (%) = 0.00406748 (48.1357)
Comm time (%) = 0.000395775 (4.47968)
Outpt time (%) = 0.00099498 (11.2619)
Other time (%) = 0.00451583 (51.1135)
Nlocal: 144 ave 144 max 144 min
Histogram: 4 0 0 0 0 0 0 0 0 0

50
examples/USER/atc/fluids/shear_flow.screen
View File

@ -22,33 +22,33 @@ Setting up run ...
Memory usage per processor = 22.1391 Mbytes
Step CPU TotEng PotEng Temp
0 0 -1119.8507 -1407.9617 96.655262
100 0.45 -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
100 0.58 -1119.83 -1407.8271 96.617057
200 1 -1119.801 -1400.4751 94.160328
300 1.5 -1119.7243 -1410.8861 97.67875
400 2 -1119.6585 -1408.2541 96.817832
500 2.5 -1119.6526 -1408.5674 96.92494
600 2.9 -1119.6342 -1408.633 96.953119
700 3.4 -1119.5363 -1418.9222 100.43776
800 3.9 -1119.436 -1415.3458 99.271609
900 4.4 -1119.2691 -1417.3977 100.01597
1000 4.9 -1119.1088 -1413.6621 98.816536
1100 6.6 -1118.9641 -1411.446 98.121631
1200 7.2 -1118.8394 -1421.816 101.64237
1300 7.6 -1118.7366 -1420.5197 101.242
1400 8.1 -1118.6053 -1425.0807 102.81614
1500 9 -1118.4749 -1425.0429 102.84719
1600 9.6 -1118.3705 -1423.1478 102.24647
1700 10 -1118.2462 -1423.617 102.44557
1800 11 -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
2000 12 -1117.8331 -1428.4478 104.20478
Loop time of 11.5428 on 4 procs for 2000 steps with 1288 atoms
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)
Pair time (%) = 4.43167 (38.3933)
Neigh time (%) = 1.91333 (16.5759)
Comm time (%) = 2.34363 (20.3038)
Outpt time (%) = 0.00645387 (0.0559124)
Other time (%) = 2.84775 (24.6711)
Nlocal: 322 ave 345 max 307 min
Histogram: 1 1 0 1 0 0 0 0 0 1

8
examples/USER/atc/fluids/shear_no_atoms.screen
View File

@ -69,13 +69,13 @@ Step Temp E_pair E_mol TotEng Press
4800 0 0 0 0 0
4900 0 0 0 0 0
5000 0 0 0 0 0
Loop time of 7.59518 on 4 procs for 5000 steps with 0 atoms
Loop time of 7.10685 on 4 procs for 5000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0109366 (0.143994)
Outpt time (%) = 0.0142687 (0.187865)
Other time (%) = 7.56998 (99.6681)
Comm time (%) = 0.00348318 (0.0490116)
Outpt time (%) = 0.0230871 (0.324858)
Other time (%) = 7.08028 (99.6261)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

198
examples/USER/atc/hardy/consistency.screen
View File

@ -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 0.00702637 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00973231 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 (%) = 0.00631368 (89.8569)
Pair time (%) = 0.00784999 (80.6591)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000439346 (6.25281)
Comm time (%) = 0.0015716 (16.1482)
Outpt time (%) = 0 (0)
Other time (%) = 0.000273347 (3.8903)
Other time (%) = 0.000310719 (3.19266)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -94,13 +94,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -8156.16 0 -0.027860375 57.84 21.69 21.69
2 -8156.16 0 -0.027860375 57.84 21.69 21.69
Loop time of 0.0233002 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0224192 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00231779 (9.94751)
Pair time (%) = 0.00236547 (10.5511)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000283718 (1.21767)
Outpt time (%) = 0.000103652 (0.444857)
Other time (%) = 0.020595 (88.39)
Comm time (%) = 0.000138164 (0.616273)
Outpt time (%) = 8.2016e-05 (0.365829)
Other time (%) = 0.0198336 (88.4668)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -132,7 +132,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
2 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
Loop time of 0.00737792 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00779516 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -143,11 +143,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 2.98234e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00662678 (89.8191)
Pair time (%) = 0.00677353 (86.8941)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000411451 (5.57678)
Comm time (%) = 0.000651658 (8.35978)
Outpt time (%) = 0 (0)
Other time (%) = 0.000339687 (4.6041)
Other time (%) = 0.000369966 (4.7461)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -170,13 +170,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
3 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
4 -8156.1458 0 -1381.2949 57.89784 21.69 21.69
Loop time of 0.0270117 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0254943 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00238228 (8.81943)
Pair time (%) = 0.00227147 (8.90972)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000152051 (0.56291)
Outpt time (%) = 0.000537992 (1.9917)
Other time (%) = 0.0239394 (88.626)
Comm time (%) = 0.000140369 (0.550589)
Outpt time (%) = 0.000540197 (2.11889)
Other time (%) = 0.0225423 (88.4208)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -204,7 +204,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
4 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
Loop time of 0.00779957 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00767231 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -215,11 +215,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.59136e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00691861 (88.7051)
Pair time (%) = 0.00672829 (87.6958)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000525951 (6.74334)
Comm time (%) = 0.000635147 (8.27843)
Outpt time (%) = 0 (0)
Other time (%) = 0.000355005 (4.5516)
Other time (%) = 0.000308871 (4.02579)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -242,13 +242,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
5 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
6 -8156.1033 0 -2755.9958 57.955738 21.69 21.69
Loop time of 0.0264152 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0249624 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00239342 (9.06078)
Pair time (%) = 0.00229007 (9.17407)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000133872 (0.506799)
Outpt time (%) = 0.000559568 (2.11836)
Other time (%) = 0.0233284 (88.3141)
Comm time (%) = 0.000144899 (0.580468)
Outpt time (%) = 0.000527978 (2.11509)
Other time (%) = 0.0219995 (88.1304)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -276,7 +276,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
6 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
Loop time of 0.0174702 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00724286 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -287,11 +287,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.37209e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00918466 (52.5732)
Pair time (%) = 0.006616 (91.3451)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00793743 (45.434)
Comm time (%) = 0.000389993 (5.38452)
Outpt time (%) = 0 (0)
Other time (%) = 0.000348151 (1.99282)
Other time (%) = 0.000236869 (3.27038)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -314,13 +314,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
7 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
8 -8156.0325 0 -4124.1199 58.013694 21.69 21.69
Loop time of 0.0306931 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.027277 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00241673 (7.87387)
Pair time (%) = 0.00239098 (8.76556)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00014931 (0.486461)
Outpt time (%) = 0.000558734 (1.82039)
Other time (%) = 0.0275683 (89.8193)
Comm time (%) = 0.000282943 (1.0373)
Outpt time (%) = 0.000542581 (1.98915)
Other time (%) = 0.0240605 (88.208)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -348,7 +348,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
8 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
Loop time of 0.00740051 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00754726 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -359,11 +359,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.66235e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00672734 (90.9037)
Pair time (%) = 0.00672936 (89.163)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000369608 (4.99436)
Comm time (%) = 0.000488639 (6.47439)
Outpt time (%) = 0 (0)
Other time (%) = 0.000303566 (4.10197)
Other time (%) = 0.000329256 (4.36259)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -386,13 +386,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
9 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
10 -8155.9334 0 -5485.7179 58.071707 21.69 21.69
Loop time of 0.0298197 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0287197 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00230974 (7.74568)
Pair time (%) = 0.00233817 (8.14136)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000127435 (0.42735)
Outpt time (%) = 0.000543535 (1.82274)
Other time (%) = 0.026839 (90.0042)
Comm time (%) = 0.000192523 (0.670353)
Outpt time (%) = 0.000528574 (1.84046)
Other time (%) = 0.0256604 (89.3478)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -420,7 +420,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
10 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
Loop time of 0.00749213 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00744414 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -431,11 +431,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.31436e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00674182 (89.9854)
Pair time (%) = 0.00671303 (90.1787)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000442088 (5.9007)
Comm time (%) = 0.000428855 (5.76098)
Outpt time (%) = 0 (0)
Other time (%) = 0.000308216 (4.11386)
Other time (%) = 0.000302255 (4.06031)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -458,13 +458,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
11 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
12 -8155.8061 0 -6840.8461 58.129779 21.69 21.69
Loop time of 0.0287906 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.308466 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00231099 (8.0269)
Pair time (%) = 0.0311977 (10.1138)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000124693 (0.433103)
Outpt time (%) = 0.000560999 (1.94855)
Other time (%) = 0.0257939 (89.5915)
Comm time (%) = 0.0343861 (11.1474)
Outpt time (%) = 0.0491735 (15.9413)
Other time (%) = 0.193709 (62.7974)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -492,7 +492,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
12 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
Loop time of 0.00723547 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00747323 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -503,11 +503,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.52208e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00668997 (92.4607)
Pair time (%) = 0.00677121 (90.6062)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000278592 (3.85037)
Comm time (%) = 0.000414908 (5.55192)
Outpt time (%) = 0 (0)
Other time (%) = 0.00026691 (3.68891)
Other time (%) = 0.000287116 (3.84192)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -530,13 +530,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
13 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
14 -8155.6506 0 -8189.4905 58.187909 21.69 21.69
Loop time of 0.0302983 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0306832 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00238705 (7.87849)
Pair time (%) = 0.00234276 (7.63533)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000189543 (0.625589)
Outpt time (%) = 0.00054127 (1.78647)
Other time (%) = 0.0271804 (89.7095)
Comm time (%) = 0.000187993 (0.612691)
Outpt time (%) = 0.000547528 (1.78446)
Other time (%) = 0.0276049 (89.9675)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -564,7 +564,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
14 -8155.467 0 -9531.6689 58.246097 21.69 21.69
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
Loop time of 0.00716096 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00750625 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -575,11 +575,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.54584e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00665861 (92.9849)
Pair time (%) = 0.00679874 (90.5744)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000261843 (3.65654)
Comm time (%) = 0.000403047 (5.36948)
Outpt time (%) = 0 (0)
Other time (%) = 0.000240505 (3.35855)
Other time (%) = 0.000304461 (4.05609)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -602,13 +602,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
15 -8155.467 0 -9531.6689 58.246097 21.69 21.69
16 -8155.467 0 -9531.6689 58.246097 21.69 21.69
Loop time of 0.0295026 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0308598 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00231427 (7.84428)
Pair time (%) = 0.0024218 (7.84775)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000127256 (0.431338)
Outpt time (%) = 0.000540674 (1.83263)
Other time (%) = 0.0265204 (89.8918)
Comm time (%) = 0.000192165 (0.622705)
Outpt time (%) = 0.000563025 (1.82446)
Other time (%) = 0.0276828 (89.7051)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -636,7 +636,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
16 -8155.2553 0 -10867.404 58.304343 21.69 21.69
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
Loop time of 0.00729674 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00752676 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -647,11 +647,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.39728e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00673616 (92.3174)
Pair time (%) = 0.00678545 (90.1511)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000291467 (3.99448)
Comm time (%) = 0.000427306 (5.67716)
Outpt time (%) = 0 (0)
Other time (%) = 0.000269115 (3.68815)
Other time (%) = 0.000313997 (4.17175)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -674,13 +674,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
17 -8155.2553 0 -10867.404 58.304343 21.69 21.69
18 -8155.2553 0 -10867.404 58.304343 21.69 21.69
Loop time of 0.0300701 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0314673 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00231802 (7.70874)
Pair time (%) = 0.00241476 (7.67388)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000133276 (0.443218)
Outpt time (%) = 0.000504851 (1.67892)
Other time (%) = 0.0271139 (90.1691)
Comm time (%) = 0.00022167 (0.704444)
Outpt time (%) = 0.000598013 (1.90043)
Other time (%) = 0.0282329 (89.7213)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -708,7 +708,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
18 -8155.0156 0 -12196.682 58.362647 21.69 21.69
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
Loop time of 0.00723267 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00763154 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -719,11 +719,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.13116e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00670701 (92.7322)
Pair time (%) = 0.00686592 (89.9677)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000286102 (3.9557)
Comm time (%) = 0.00043267 (5.6695)
Outpt time (%) = 0 (0)
Other time (%) = 0.000239551 (3.31207)
Other time (%) = 0.000332952 (4.36284)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -746,13 +746,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
19 -8155.0156 0 -12196.682 58.362647 21.69 21.69
20 -8155.0156 0 -12196.682 58.362647 21.69 21.69
Loop time of 0.029793 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0306571 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00234395 (7.86747)
Pair time (%) = 0.00236905 (7.72757)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000127017 (0.426334)
Outpt time (%) = 0.000502229 (1.68573)
Other time (%) = 0.0268198 (90.0205)
Comm time (%) = 0.00019753 (0.644321)
Outpt time (%) = 0.000554502 (1.80873)
Other time (%) = 0.027536 (89.8194)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -780,7 +780,7 @@ Memory usage per processor = 24.3939 Mbytes
Step PotEng KinEng Press Lx Ly Lz
20 -8154.7478 0 -13519.498 58.42101 21.69 21.69
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
Loop time of 0.00742555 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.00764942 on 4 procs for 1 steps with 2304 atoms
Minimization stats:
Stopping criterion = energy tolerance
@ -791,11 +791,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.77318e-14
Iterations, force evaluations = 1 2
Pair time (%) = 0.00676149 (91.0572)
Pair time (%) = 0.00679928 (88.8862)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000382602 (5.15251)
Comm time (%) = 0.000468373 (6.12299)
Outpt time (%) = 0 (0)
Other time (%) = 0.000281453 (3.79034)
Other time (%) = 0.000381768 (4.99081)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -818,13 +818,13 @@ Memory usage per processor = 23.4019 Mbytes
Step PotEng KinEng Press Lx Ly Lz
21 -8154.7478 0 -13519.498 58.42101 21.69 21.69
22 -8154.7478 0 -13519.498 58.42101 21.69 21.69
Loop time of 0.0303462 on 4 procs for 1 steps with 2304 atoms
Loop time of 0.0665491 on 4 procs for 1 steps with 2304 atoms
Pair time (%) = 0.00235575 (7.76294)
Pair time (%) = 0.00234801 (3.52823)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00017184 (0.566267)
Outpt time (%) = 0.000523746 (1.72591)
Other time (%) = 0.0272948 (89.9449)
Comm time (%) = 0.000183225 (0.275323)
Outpt time (%) = 0.000528991 (0.794889)
Other time (%) = 0.0634888 (95.4016)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

600
examples/USER/atc/hardy/eam_kernel_convergence.screen
View File

File diff suppressed because it is too large Load Diff

20
examples/USER/atc/hardy/eam_unistrain_cell.screen
View File

@ -15,13 +15,13 @@ Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
Loop time of 0.00486255 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00486404 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00441444 (90.7845)
Pair time (%) = 0.00440079 (90.4761)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000329494 (6.77617)
Outpt time (%) = 6.47902e-05 (1.33243)
Other time (%) = 5.3823e-05 (1.10689)
Comm time (%) = 0.000330746 (6.79983)
Outpt time (%) = 6.52075e-05 (1.3406)
Other time (%) = 6.72936e-05 (1.38349)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -48,13 +48,13 @@ Step PotEng KinEng Press Lx Ly Lz
1 -17252.771 0 -14787.592 130.14 21.69 21.69
ATC: Warning: Using native lammps partitioning
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.0539712 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0532355 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00456005 (8.44905)
Pair time (%) = 0.00454545 (8.53838)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000343502 (0.636454)
Outpt time (%) = 0.000622272 (1.15297)
Other time (%) = 0.0484453 (89.7615)
Comm time (%) = 0.000336945 (0.632933)
Outpt time (%) = 0.000728548 (1.36854)
Other time (%) = 0.0476246 (89.4602)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

20
examples/USER/atc/hardy/eam_unistrain_mesh.screen
View File

@ -54,13 +54,13 @@ Memory usage per processor = 22.0758 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
Loop time of 0.00506258 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00575727 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00451952 (89.2731)
Pair time (%) = 0.00487518 (84.6787)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000392973 (7.76232)
Outpt time (%) = 6.66976e-05 (1.31746)
Other time (%) = 8.33869e-05 (1.64712)
Comm time (%) = 0.000625074 (10.8571)
Outpt time (%) = 0.000149488 (2.59652)
Other time (%) = 0.000107527 (1.86767)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -88,13 +88,13 @@ Memory usage per processor = 22.0758 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -17252.771 0 -14787.592 130.14 21.69 21.69
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.0604315 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0585692 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00473583 (7.83668)
Pair time (%) = 0.00495094 (8.45315)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000427365 (0.707189)
Outpt time (%) = 0.000815749 (1.34987)
Other time (%) = 0.0544526 (90.1063)
Comm time (%) = 0.00053966 (0.921407)
Outpt time (%) = 0.000909269 (1.55247)
Other time (%) = 0.0521693 (89.073)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

20
examples/USER/atc/hardy/eam_unistrain_qcylinder.screen
View File

@ -14,13 +14,13 @@ Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
Loop time of 0.00503868 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00495648 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00448877 (89.0862)
Pair time (%) = 0.00445449 (89.872)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000422835 (8.39179)
Outpt time (%) = 5.97835e-05 (1.18649)
Other time (%) = 6.72936e-05 (1.33554)
Comm time (%) = 0.000380516 (7.67714)
Outpt time (%) = 6.06775e-05 (1.22421)
Other time (%) = 6.07967e-05 (1.22661)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -45,13 +45,13 @@ Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -17252.771 0 -14787.592 130.14 21.69 21.69
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.0590639 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0584641 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.0045597 (7.71994)
Pair time (%) = 0.00454807 (7.77926)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000361979 (0.61286)
Outpt time (%) = 0.000646472 (1.09453)
Other time (%) = 0.0534958 (90.5727)
Comm time (%) = 0.000343978 (0.588359)
Outpt time (%) = 0.000752985 (1.28795)
Other time (%) = 0.052819 (90.3444)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

20
examples/USER/atc/hardy/eam_unistrain_qsphere.screen
View File

@ -14,13 +14,13 @@ Memory usage per processor = 12.3855 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
Loop time of 0.00496483 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00532663 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00444251 (89.4797)
Pair time (%) = 0.00459689 (86.3002)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000396073 (7.97757)
Outpt time (%) = 6.84857e-05 (1.37942)
Other time (%) = 5.77569e-05 (1.16332)
Comm time (%) = 0.000477612 (8.9665)
Outpt time (%) = 0.000148714 (2.79189)
Other time (%) = 0.000103414 (1.94145)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -45,13 +45,13 @@ Memory usage per processor = 12.3855 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -17252.771 0 -14787.592 130.14 21.69 21.69
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.0662808 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0688087 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00459045 (6.92576)
Pair time (%) = 0.0046556 (6.766)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000395298 (0.596399)
Outpt time (%) = 0.000612199 (0.923644)
Other time (%) = 0.0606829 (91.5542)
Comm time (%) = 0.000382304 (0.555604)
Outpt time (%) = 0.00075233 (1.09336)
Other time (%) = 0.0630185 (91.585)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

20
examples/USER/atc/hardy/eam_unistrain_step.screen
View File

@ -53,13 +53,13 @@ Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -17256.022 0 -2117.8338 130.14 21.69 21.69
1 -17256.022 0 -2117.8338 130.14 21.69 21.69
Loop time of 0.00508612 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.00480479 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00453597 (89.1833)
Pair time (%) = 0.00438076 (91.1749)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00039655 (7.7967)
Outpt time (%) = 7.61747e-05 (1.4977)
Other time (%) = 7.74264e-05 (1.52231)
Comm time (%) = 0.000309825 (6.44825)
Outpt time (%) = 6.33001e-05 (1.31744)
Other time (%) = 5.09024e-05 (1.05941)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -87,13 +87,13 @@ Memory usage per processor = 34.3603 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -17252.771 0 -14787.592 130.14 21.69 21.69
2 -17252.771 0 -14787.592 130.14 21.69 21.69
Loop time of 0.0579977 on 4 procs for 1 steps with 4896 atoms
Loop time of 0.0566089 on 4 procs for 1 steps with 4896 atoms
Pair time (%) = 0.00464368 (8.00666)
Pair time (%) = 0.00454628 (8.03105)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000431299 (0.743649)
Outpt time (%) = 0.000628054 (1.08289)
Other time (%) = 0.0522947 (90.1668)
Comm time (%) = 0.000301719 (0.532989)
Outpt time (%) = 0.000749767 (1.32447)
Other time (%) = 0.0510111 (90.1115)
Nlocal: 1224 ave 1296 max 1152 min
Histogram: 2 0 0 0 0 0 0 0 0 2

20
examples/USER/atc/hardy/eam_volume_stretch.screen
View File

@ -53,13 +53,13 @@ Memory usage per processor = 20.2625 Mbytes
Step PotEng KinEng Press Lx Ly Lz
0 -3058.56 0 -0.027860375 21.69 21.69 21.69
1 -3058.56 0 -0.027860375 21.69 21.69 21.69
Loop time of 0.00121945 on 4 procs for 1 steps with 864 atoms
Loop time of 0.00113869 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.000969291 (79.4858)
Pair time (%) = 0.000893474 (78.4652)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000159681 (13.0945)
Outpt time (%) = 4.44055e-05 (3.64143)
Other time (%) = 4.60744e-05 (3.77829)
Comm time (%) = 0.000178158 (15.6459)
Outpt time (%) = 3.3021e-05 (2.89992)
Other time (%) = 3.40343e-05 (2.9889)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -91,13 +91,13 @@ Memory usage per processor = 20.2625 Mbytes
Step PotEng KinEng Press Lx Ly Lz
1 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169
2 -3058.5204 0 -4126.8763 21.71169 21.71169 21.71169
Loop time of 0.0388485 on 4 procs for 1 steps with 864 atoms
Loop time of 0.0208795 on 4 procs for 1 steps with 864 atoms
Pair time (%) = 0.00091958 (2.3671)
Pair time (%) = 0.000995696 (4.76877)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000169635 (0.436658)
Outpt time (%) = 0.000460684 (1.18585)
Other time (%) = 0.0372986 (96.0104)
Comm time (%) = 0.000211298 (1.01199)
Outpt time (%) = 0.000478089 (2.28975)
Other time (%) = 0.0191944 (91.9295)
Nlocal: 216 ave 216 max 216 min
Histogram: 4 0 0 0 0 0 0 0 0 0

222
examples/USER/atc/hardy/eshelby_static.screen
View File

@ -83,7 +83,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
200 0 -18804.05511297479 -129.61922 -5.3396542e-11 3.7182177e-11 1.0315588e-13
210 0 -18804.05511297483 -129.61922 -7.4321343e-12 3.6389846e-12 1.5270715e-13
217 0 -18804.05511297483 -129.61922 -8.7495582e-13 -9.0918848e-13 -1.5813771e-13
Loop time of 1.19797 on 4 procs for 217 steps with 4800 atoms
Loop time of 1.26473 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 (%) = 1.05274 (87.8775)
Pair time (%) = 1.06716 (84.3788)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0988494 (8.25143)
Outpt time (%) = 0.00248981 (0.207836)
Other time (%) = 0.0438839 (3.6632)
Comm time (%) = 0.150986 (11.9382)
Outpt time (%) = 0.00231534 (0.18307)
Other time (%) = 0.0442641 (3.49989)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -181,13 +181,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
0 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13
1 0 -18804.05511297483 -129.61922 -8.7410388e-13 -9.0953256e-13 -1.5920078e-13
Loop time of 0.109823 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.120985 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00266957 (2.43081)
Pair time (%) = 0.0027563 (2.27821)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000210464 (0.19164)
Outpt time (%) = 0.000165522 (0.150718)
Other time (%) = 0.106777 (97.2268)
Comm time (%) = 0.000333011 (0.27525)
Outpt time (%) = 0.000164926 (0.136319)
Other time (%) = 0.117731 (97.3102)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -255,7 +255,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
230 0 -18796.6849059705 -25528.746 -9.2570447e-12 -6.5234379e-11 -5.6801785e-14
240 0 -18796.68490597055 -25528.746 -1.9896646e-11 3.3817194e-11 9.6343072e-14
249 0 -18796.68490597057 -25528.746 3.4677051e-13 6.539951e-12 -8.5036145e-15
Loop time of 1.42848 on 4 procs for 248 steps with 4800 atoms
Loop time of 1.34122 on 4 procs for 248 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -266,11 +266,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.01235e-13
Iterations, force evaluations = 248 496
Pair time (%) = 1.17573 (82.3066)
Pair time (%) = 1.16483 (86.849)
Neigh time (%) = 0 (0)
Comm time (%) = 0.188164 (13.1723)
Outpt time (%) = 0.0027706 (0.193954)
Other time (%) = 0.0618128 (4.32717)
Comm time (%) = 0.123856 (9.23462)
Outpt time (%) = 0.00256711 (0.191402)
Other time (%) = 0.04996 (3.72497)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -293,13 +293,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
249 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15
250 0 -18796.68490597057 -25528.746 3.4668762e-13 6.5399934e-12 -9.027501e-15
Loop time of 0.161141 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.139842 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00257647 (1.59889)
Pair time (%) = 0.00263202 (1.88214)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000294924 (0.183022)
Outpt time (%) = 0.00557476 (3.45956)
Other time (%) = 0.152695 (94.7585)
Comm time (%) = 0.000441372 (0.315622)
Outpt time (%) = 0.00713122 (5.09948)
Other time (%) = 0.129637 (92.7028)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -359,7 +359,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
490 0 -18775.19753261282 -48655.305 -2.1050048e-11 2.8067392e-11 6.9531186e-14
500 0 -18775.19753261291 -48655.305 -1.3303657e-12 1.0812714e-11 -3.0850322e-14
502 0 -18775.19753261292 -48655.305 -2.2029077e-12 8.0001559e-12 7.7080703e-14
Loop time of 1.36623 on 4 procs for 252 steps with 4800 atoms
Loop time of 1.40594 on 4 procs for 252 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -370,11 +370,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.90715e-13
Iterations, force evaluations = 252 504
Pair time (%) = 1.1633 (85.1468)
Pair time (%) = 1.19252 (84.8196)
Neigh time (%) = 0 (0)
Comm time (%) = 0.141472 (10.355)
Outpt time (%) = 0.00307858 (0.225334)
Other time (%) = 0.0583773 (4.27288)
Comm time (%) = 0.143991 (10.2416)
Outpt time (%) = 0.00321096 (0.228385)
Other time (%) = 0.0662266 (4.71047)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -397,13 +397,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
502 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14
503 0 -18775.19753261291 -48655.305 -2.2034903e-12 7.9996871e-12 7.6945395e-14
Loop time of 0.12795 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.160197 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00258303 (2.01878)
Pair time (%) = 0.00265449 (1.65702)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000294745 (0.23036)
Outpt time (%) = 0.00651443 (5.0914)
Other time (%) = 0.118558 (92.6595)
Comm time (%) = 0.000391006 (0.244078)
Outpt time (%) = 0.00727874 (4.54361)
Other time (%) = 0.149873 (93.5553)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -465,7 +465,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
760 0 -18740.66696866212 -69632.296 -9.0617494e-12 1.2776108e-11 1.2775718e-13
770 0 -18740.66696866213 -69632.296 -2.5180353e-12 -1.8959756e-12 2.3569688e-14
772 0 -18740.66696866214 -69632.296 -5.2109265e-12 -1.9328798e-12 -1.1258355e-14
Loop time of 3.06456 on 4 procs for 269 steps with 4800 atoms
Loop time of 2.10111 on 4 procs for 269 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -476,11 +476,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.96302e-13
Iterations, force evaluations = 269 538
Pair time (%) = 1.28877 (42.0539)
Pair time (%) = 1.38506 (65.9204)
Neigh time (%) = 0 (0)
Comm time (%) = 1.11343 (36.3324)
Outpt time (%) = 0.00289124 (0.0943444)
Other time (%) = 0.659471 (21.5193)
Comm time (%) = 0.59572 (28.3527)
Outpt time (%) = 0.0135444 (0.644631)
Other time (%) = 0.106784 (5.08228)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -503,13 +503,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
772 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14
773 0 -18740.66696866215 -69632.296 -5.2107068e-12 -1.9333735e-12 -1.0859369e-14
Loop time of 0.117819 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.196995 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00253028 (2.1476)
Pair time (%) = 0.00443953 (2.25363)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00026232 (0.222647)
Outpt time (%) = 0.00626147 (5.31449)
Other time (%) = 0.108765 (92.3153)
Comm time (%) = 0.00581145 (2.95005)
Outpt time (%) = 0.00692171 (3.51364)
Other time (%) = 0.179822 (91.2827)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -570,7 +570,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
1020 0 -18694.13500038753 -88564.203 -3.0206456e-11 -1.5138533e-11 -1.6674162e-14
1030 0 -18694.13500038753 -88564.203 1.507389e-12 1.1376859e-11 -6.9095771e-14
1032 0 -18694.13500038751 -88564.203 1.2597073e-12 1.0879965e-11 3.8890766e-14
Loop time of 1.36008 on 4 procs for 259 steps with 4800 atoms
Loop time of 1.41899 on 4 procs for 259 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -581,11 +581,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.11711e-13
Iterations, force evaluations = 259 518
Pair time (%) = 1.18049 (86.7952)
Pair time (%) = 1.20415 (84.86)
Neigh time (%) = 0 (0)
Comm time (%) = 0.127926 (9.40573)
Outpt time (%) = 0.00285125 (0.209638)
Other time (%) = 0.0488199 (3.58948)
Comm time (%) = 0.151572 (10.6817)
Outpt time (%) = 0.00332385 (0.234241)
Other time (%) = 0.0599393 (4.22408)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -608,13 +608,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1032 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14
1033 0 -18694.13500038751 -88564.203 1.2597022e-12 1.0880291e-11 3.8668721e-14
Loop time of 0.115126 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.120245 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00251698 (2.18628)
Pair time (%) = 0.00256133 (2.13009)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000267208 (0.2321)
Outpt time (%) = 0.00656021 (5.69828)
Other time (%) = 0.105782 (91.8833)
Comm time (%) = 0.000328302 (0.273028)
Outpt time (%) = 0.0069077 (5.74469)
Other time (%) = 0.110448 (91.8522)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -676,7 +676,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
1290 0 -18636.61338120518 -105565.49 -2.2122047e-11 -7.9136919e-12 -9.8118562e-14
1300 0 -18636.61338120521 -105565.49 1.081791e-11 1.3057743e-11 1.0332013e-14
1305 0 -18636.61338120521 -105565.49 5.0637371e-12 8.1071121e-12 -3.3531337e-14
Loop time of 2.36427 on 4 procs for 272 steps with 4800 atoms
Loop time of 1.44323 on 4 procs for 272 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -687,11 +687,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 3.94851e-13
Iterations, force evaluations = 272 544
Pair time (%) = 1.61708 (68.3966)
Pair time (%) = 1.24907 (86.5467)
Neigh time (%) = 0 (0)
Comm time (%) = 0.678047 (28.6789)
Outpt time (%) = 0.00262564 (0.111055)
Other time (%) = 0.0665182 (2.81347)
Comm time (%) = 0.132043 (9.14913)
Outpt time (%) = 0.00319654 (0.221485)
Other time (%) = 0.0589232 (4.08272)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -714,13 +714,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1305 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14
1306 0 -18636.61338120522 -105565.49 5.0642547e-12 8.1072881e-12 -3.333011e-14
Loop time of 0.114227 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.122523 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00250477 (2.1928)
Pair time (%) = 0.0025745 (2.10125)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000273049 (0.239041)
Outpt time (%) = 0.00675231 (5.91131)
Other time (%) = 0.104697 (91.6568)
Comm time (%) = 0.000308752 (0.251996)
Outpt time (%) = 0.00710821 (5.80155)
Other time (%) = 0.112531 (91.8452)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -782,7 +782,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
1560 0 -18569.08790547055 -120696.2 -3.19902e-11 9.1507895e-12 1.8244087e-14
1570 0 -18569.08790547052 -120696.2 -1.7156297e-11 4.6740893e-12 3.5214887e-16
1575 0 -18569.08790547054 -120696.2 -5.0504343e-12 -3.9081775e-13 6.7177167e-14
Loop time of 1.33504 on 4 procs for 269 steps with 4800 atoms
Loop time of 1.43429 on 4 procs for 269 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -793,11 +793,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 5.2689e-13
Iterations, force evaluations = 269 538
Pair time (%) = 1.20514 (90.2699)
Pair time (%) = 1.23753 (86.2819)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0785329 (5.88243)
Outpt time (%) = 0.00285375 (0.213757)
Other time (%) = 0.0485137 (3.63387)
Comm time (%) = 0.137325 (9.57441)
Outpt time (%) = 0.00326562 (0.227682)
Other time (%) = 0.0561677 (3.91606)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -820,13 +820,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1575 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14
1576 0 -18569.08790547054 -120696.2 -5.0503339e-12 -3.9139805e-13 6.7683706e-14
Loop time of 0.116344 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.12176 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00250775 (2.15546)
Pair time (%) = 0.00257325 (2.11338)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000256002 (0.220039)
Outpt time (%) = 0.00654799 (5.62812)
Other time (%) = 0.107032 (91.9964)
Comm time (%) = 0.000355005 (0.291561)
Outpt time (%) = 0.0069012 (5.66787)
Other time (%) = 0.111931 (91.9272)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -890,7 +890,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
1850 0 -18492.54791413184 -133967.22 -5.6782406e-12 1.2649759e-13 -1.0939426e-13
1860 0 -18492.54791413187 -133967.22 -1.9471408e-12 3.263459e-12 1.1285244e-14
1867 0 -18492.54791413186 -133967.22 6.9845188e-13 6.5521008e-12 -1.1701317e-13
Loop time of 3.02464 on 4 procs for 291 steps with 4800 atoms
Loop time of 1.51667 on 4 procs for 291 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -901,11 +901,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.5029e-13
Iterations, force evaluations = 291 582
Pair time (%) = 1.37771 (45.5497)
Pair time (%) = 1.32671 (87.4753)
Neigh time (%) = 0 (0)
Comm time (%) = 0.7547 (24.9517)
Outpt time (%) = 0.0729546 (2.41201)
Other time (%) = 0.819273 (27.0866)
Comm time (%) = 0.126772 (8.35855)
Outpt time (%) = 0.00341022 (0.224849)
Other time (%) = 0.0597771 (3.94133)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -928,13 +928,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
1867 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13
1868 0 -18492.54791413186 -133967.22 6.9777732e-13 6.551863e-12 -1.1686745e-13
Loop time of 0.125086 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.123046 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00307155 (2.45555)
Pair time (%) = 0.00263977 (2.14535)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00186831 (1.49362)
Outpt time (%) = 0.00662947 (5.29993)
Other time (%) = 0.113517 (90.7509)
Comm time (%) = 0.000498652 (0.405256)
Outpt time (%) = 0.00677395 (5.5052)
Other time (%) = 0.113134 (91.9442)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1026,7 +1026,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
2420 0 -18544.58502109054 -1016.0246 2.8651381e-12 8.1466436e-12 1.5645645e-13
2430 0 -18544.58502109047 -1016.0246 9.2212618e-13 -1.7898741e-13 9.6594607e-14
2432 0 -18544.58502109047 -1016.0246 -2.5384753e-13 1.381581e-12 7.1834899e-15
Loop time of 3.10784 on 4 procs for 564 steps with 4800 atoms
Loop time of 3.19402 on 4 procs for 564 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -1037,11 +1037,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.51583e-13
Iterations, force evaluations = 564 1082
Pair time (%) = 2.44265 (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)
Pair time (%) = 2.47729 (77.5601)
Neigh time (%) = 0.247571 (7.75106)
Comm time (%) = 0.247868 (7.76036)
Outpt time (%) = 0.00680584 (0.21308)
Other time (%) = 0.214492 (6.71542)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1064,13 +1064,13 @@ Memory usage per processor = 23.6491 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2432 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15
2433 0 -18544.58502109047 -1016.0246 -2.5329791e-13 1.381277e-12 7.3534928e-15
Loop time of 0.14654 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.138592 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00268549 (1.83259)
Pair time (%) = 0.00267649 (1.9312)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000291169 (0.198695)
Outpt time (%) = 0.00642931 (4.38741)
Other time (%) = 0.137134 (93.5813)
Comm time (%) = 0.000300467 (0.2168)
Outpt time (%) = 0.00644147 (4.6478)
Other time (%) = 0.129173 (93.2042)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1119,7 +1119,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
2560 0 -18544.58502109056 -1008.4423 1.7819469e-13 1.3868038e-11 6.517703e-14
2570 0 -18544.58502109044 -1008.4423 1.4870776e-12 -1.2270293e-11 9.0609811e-14
2575 0 -18544.58502109047 -1008.4423 -2.3857825e-13 1.0195675e-11 6.0073474e-15
Loop time of 0.934876 on 4 procs for 142 steps with 4800 atoms
Loop time of 0.740509 on 4 procs for 142 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -1130,11 +1130,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.36984e-13
Iterations, force evaluations = 142 284
Pair time (%) = 0.69384 (74.2174)
Pair time (%) = 0.65404 (88.323)
Neigh time (%) = 0 (0)
Comm time (%) = 0.190337 (20.3596)
Outpt time (%) = 0.00147843 (0.158142)
Other time (%) = 0.0492197 (5.26484)
Comm time (%) = 0.0586759 (7.92373)
Outpt time (%) = 0.00151491 (0.204577)
Other time (%) = 0.0262783 (3.54868)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1157,13 +1157,13 @@ Memory usage per processor = 23.6498 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2575 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15
2576 0 -18544.58502109042 -1008.4423 -2.3877189e-13 1.0195595e-11 6.0385724e-15
Loop time of 0.145015 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.144983 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00267482 (1.84451)
Pair time (%) = 0.00268716 (1.85342)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000255167 (0.175959)
Outpt time (%) = 0.00619352 (4.27094)
Other time (%) = 0.135892 (93.7086)
Comm time (%) = 0.000255704 (0.176368)
Outpt time (%) = 0.00627971 (4.33133)
Other time (%) = 0.135761 (93.6389)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1210,7 +1210,7 @@ Step KinEng PotEng Press fxsum fysum fzsum
2680 0 -18544.58502109152 -1000.9723 -4.3052271e-13 9.7475523e-09 -5.7240497e-13
2690 0 -18544.58502109055 -1000.9724 3.8952735e-14 2.8103179e-10 1.3394841e-12
2700 0 -18544.58502109041 -1000.9724 3.6211563e-13 6.3288004e-12 3.3577308e-14
Loop time of 0.634397 on 4 procs for 124 steps with 4800 atoms
Loop time of 0.656036 on 4 procs for 124 steps with 4800 atoms
Minimization stats:
Stopping criterion = force tolerance
@ -1221,11 +1221,11 @@ Minimization stats:
Final line search alpha, max atom move = 1 4.28359e-13
Iterations, force evaluations = 124 248
Pair time (%) = 0.569101 (89.7074)
Pair time (%) = 0.573748 (87.4567)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0384364 (6.05872)
Outpt time (%) = 0.00134099 (0.21138)
Other time (%) = 0.0255188 (4.02253)
Comm time (%) = 0.055838 (8.51143)
Outpt time (%) = 0.00125825 (0.191796)
Other time (%) = 0.0251924 (3.8401)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -1248,13 +1248,13 @@ Memory usage per processor = 23.6498 Mbytes
Step KinEng PotEng Press fxsum fysum fzsum
2700 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14
2701 0 -18544.5850210904 -1000.9724 3.6220691e-13 6.3290068e-12 3.3001379e-14
Loop time of 0.146069 on 4 procs for 1 steps with 4800 atoms
Loop time of 0.139166 on 4 procs for 1 steps with 4800 atoms
Pair time (%) = 0.00264668 (1.81194)
Pair time (%) = 0.0026328 (1.89184)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000277281 (0.189828)
Outpt time (%) = 0.00632149 (4.32773)
Other time (%) = 0.136824 (93.6705)
Comm time (%) = 0.000216722 (0.15573)
Outpt time (%) = 0.00608581 (4.37306)
Other time (%) = 0.130231 (93.5794)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -7,7 +7,7 @@ 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
region box block 0 5 0 5 0 5
read_data nvt.data
read_data nvt.init
pair_style lj/cut 13.0
pair_coeff 1 1 0.2381 3.405
group internal region box

12
examples/USER/atc/hardy/nvt.screen
View File

@ -4,7 +4,7 @@ boundary p p p
lattice fcc 5.376 orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
Lattice spacing in x,y,z = 5.376 5.376 5.376
region box block 0 5 0 5 0 5
read_data nvt.data
read_data nvt.init
Reading data file ...
orthogonal box = (0 0 0) to (26.88 26.88 26.88)
1 by 2 by 2 MPI processor grid
@ -67,13 +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 1.38273 on 4 procs for 1000 steps with 500 atoms
Loop time of 1.42359 on 4 procs for 1000 steps with 500 atoms
Pair time (%) = 0.747143 (54.0337)
Pair time (%) = 0.747143 (52.4831)
Neigh time (%) = 0 (0)
Comm time (%) = 0.297985 (21.5504)
Outpt time (%) = 0.000655055 (0.0473739)
Other time (%) = 0.336952 (24.3685)
Comm time (%) = 0.3064 (21.5231)
Outpt time (%) = 0.000646651 (0.045424)
Other time (%) = 0.369397 (25.9483)
Nlocal: 125 ave 129 max 121 min
Histogram: 1 0 0 0 0 2 0 0 0 1

12
examples/USER/atc/mesh/gaussianIC1d_hex.screen
View File

@ -85,13 +85,13 @@ Step Temp PotEng AtC[2] AtC[4]
80 17.028137 -6478.0796 0.55504167 20.530699
90 16.865355 -6473.5664 0.41999569 20.372106
100 17.920474 -6481.673 1.6267665 20.219157
Loop time of 4.26037 on 4 procs for 100 steps with 3456 atoms
Loop time of 5.81261 on 4 procs for 100 steps with 3456 atoms
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)
Pair time (%) = 0.952399 (16.3851)
Neigh time (%) = 0.493318 (8.48704)
Comm time (%) = 0.498179 (8.57066)
Outpt time (%) = 0.0351166 (0.604146)
Other time (%) = 3.83359 (65.9531)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

22
examples/USER/atc/mesh/gaussianIC2d_hex.screen
View File

@ -116,13 +116,13 @@ Step Temp PotEng AtC[2] AtC[4]
380 9.2908989 -2851.9001 20 22.619065
390 9.2908989 -2852.2299 20 22.619065
400 9.2908989 -2852.6005 20 22.619065
Loop time of 18.4213 on 4 procs for 400 steps with 1792 atoms
Loop time of 18.0542 on 4 procs for 400 steps with 1792 atoms
Pair time (%) = 1.11548 (6.05539)
Pair time (%) = 1.12757 (6.2455)
Neigh time (%) = 0 (0)
Comm time (%) = 0.398548 (2.16351)
Outpt time (%) = 0.043588 (0.236617)
Other time (%) = 16.8637 (91.5445)
Comm time (%) = 0.356315 (1.97359)
Outpt time (%) = 0.0189925 (0.105198)
Other time (%) = 16.5513 (91.6757)
Nlocal: 448 ave 448 max 448 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -264,13 +264,13 @@ Step Temp PotEng AtC[2] AtC[4]
1380 12.444674 -2883.9691 22.539592 22.343613
1390 12.360208 -2883.6693 22.496432 22.342016
1400 12.266237 -2883.307 22.447301 22.340354
Loop time of 113.07 on 4 procs for 1000 steps with 1792 atoms
Loop time of 108.342 on 4 procs for 1000 steps with 1792 atoms
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)
Pair time (%) = 2.78284 (2.56858)
Neigh time (%) = 0.0120795 (0.0111494)
Comm time (%) = 0.769753 (0.710487)
Outpt time (%) = 1.07537 (0.992568)
Other time (%) = 103.702 (95.7172)
Nlocal: 448 ave 448 max 448 min
Histogram: 4 0 0 0 0 0 0 0 0 0

10
examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen
View File

@ -84,13 +84,13 @@ Step Temp PotEng AtC[2] AtC[4]
80 10.015134 -3732.7051 20.022115 21.767782
90 10.008795 -3732.612 20.017899 21.778957
100 10.001827 -3732.5177 20.013234 21.790338
Loop time of 11.1578 on 4 procs for 100 steps with 2304 atoms
Loop time of 13.2858 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.343728 (3.08059)
Pair time (%) = 0.362662 (2.72969)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0180171 (0.161474)
Outpt time (%) = 0.115886 (1.03861)
Other time (%) = 10.6802 (95.7193)
Comm time (%) = 0.10669 (0.803037)
Outpt time (%) = 0.134595 (1.01307)
Other time (%) = 12.6819 (95.4542)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

10
examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen
View File

@ -76,13 +76,13 @@ Step Temp PotEng AtC[2] AtC[4]
80 10.020335 -3732.7341 20.045647 21.476176
90 10.015946 -3732.6496 20.047969 21.468622
100 10.011086 -3732.5676 20.049857 21.461569
Loop time of 13.9548 on 4 procs for 100 steps with 2304 atoms
Loop time of 16.5916 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.343248 (2.45972)
Pair time (%) = 0.371843 (2.24116)
Neigh time (%) = 0 (0)
Comm time (%) = 0.0172607 (0.12369)
Outpt time (%) = 0.189404 (1.35727)
Other time (%) = 13.4048 (96.0593)
Comm time (%) = 0.241363 (1.45473)
Outpt time (%) = 0.221083 (1.3325)
Other time (%) = 15.7573 (94.9716)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

154
examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen
View File

@ -35,91 +35,91 @@ 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
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)
ATC: 2 materials defined from Ar_ttm.mat
ATC: creating two_temperature extrinsic model
terminate called after throwing an instance of 'ATC::ATC_Error'
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: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 ***
[pharsalus:27329] *** Process received signal ***
[pharsalus:27329] Signal: Aborted (6)
[pharsalus:27329] Signal code: (-6)
[pharsalus:27330] *** Process received signal ***
[pharsalus:27330] Signal: Aborted (6)
[pharsalus:27330] Signal code: (-6)
[pharsalus:27332] *** Process received signal ***
[pharsalus:27332] Signal: Aborted (6)
[pharsalus:27332] Signal code: (-6)
terminate called after throwing an instance of 'ATC::ATC_Error'
[pharsalus:27331] *** Process received signal ***
[pharsalus:27331] Signal: Aborted (6)
[pharsalus:27331] Signal code: (-6)
[pharsalus:27329] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:27329] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:27329] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:27329] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:27329] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:27332] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:27332] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:27332] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:27332] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:27332] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:27332] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:27332] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:27332] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:27332] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:27332] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:27330] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:27330] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:27330] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:27330] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:27330] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:27330] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:27330] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:27330] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:27332] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:27332] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:27332] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:27332] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:27332] *** End of error message ***
[pharsalus:27330] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:27330] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:27330] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:27330] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:27330] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:27330] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:27330] *** End of error message ***
[pharsalus:27329] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:27329] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:27329] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:27329] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:27329] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:27329] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:27329] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:27329] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:27331] [ 0] /lib64/libpthread.so.0() [0x3e7ce0f500]
[pharsalus:27329] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:27329] *** End of error message ***
[pharsalus:27331] [ 1] /lib64/libc.so.6(gsignal+0x35) [0x3e7c2328a5]
[pharsalus:27331] [ 2] /lib64/libc.so.6(abort+0x175) [0x3e7c234085]
[pharsalus:27331] [ 3] /usr/lib64/libstdc++.so.6(_ZN9__gnu_cxx27__verbose_terminate_handlerEv+0x12d) [0x3e83ebea5d]
[pharsalus:27331] [ 4] /usr/lib64/libstdc++.so.6() [0x3e83ebcbe6]
[pharsalus:27331] [ 5] /usr/lib64/libstdc++.so.6() [0x3e83ebcc13]
[pharsalus:27331] [ 6] /usr/lib64/libstdc++.so.6(__cxa_rethrow+0x46) [0x3e83ebcc96]
[pharsalus:27331] [ 7] ../../../lmp_openmpi(_ZN9LAMMPS_NS6FixATC12modify_paramEiPPc+0x70) [0x693d10]
[pharsalus:27331] [ 8] ../../../lmp_openmpi(_ZN9LAMMPS_NS3Fix13modify_paramsEiPPc+0xb9) [0x6bbed9]
[pharsalus:27331] [ 9] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input15execute_commandEv+0xcab) [0x7cd7cb]
[pharsalus:27331] [10] ../../../lmp_openmpi(_ZN9LAMMPS_NS5Input4fileEv+0x63c) [0x7cf2ac]
[pharsalus:27331] [11] ../../../lmp_openmpi(main+0x49) [0x7dd4b9]
[pharsalus:27331] [12] /lib64/libc.so.6(__libc_start_main+0xfd) [0x3e7c21ecdd]
[pharsalus:27331] [13] ../../../lmp_openmpi() [0x53dd89]
[pharsalus:27331] *** End of error message ***
--------------------------------------------------------------------------
mpirun noticed that process rank 2 with PID 44881 on node pharsalus exited on signal 6 (Aborted).
mpirun noticed that process rank 1 with PID 27330 on node pharsalus exited on signal 6 (Aborted).
--------------------------------------------------------------------------

10
examples/USER/atc/mesh/gaussianIC2d_tet.screen
View File

@ -79,13 +79,13 @@ Step Temp PotEng AtC[2] AtC[4]
80 10.018854 -3732.6191 20.018692 21.657452
90 10.008439 -3732.4929 20.013835 21.653444
100 9.995993 -3732.3576 20.008205 21.649488
Loop time of 39.5297 on 4 procs for 100 steps with 2304 atoms
Loop time of 40.9323 on 4 procs for 100 steps with 2304 atoms
Pair time (%) = 0.352134 (0.89081)
Pair time (%) = 0.359623 (0.87858)
Neigh time (%) = 0 (0)
Comm time (%) = 0.17501 (0.442731)
Outpt time (%) = 0.0725729 (0.183591)
Other time (%) = 38.93 (98.4829)
Comm time (%) = 0.100282 (0.244995)
Outpt time (%) = 0.0734078 (0.179339)
Other time (%) = 40.399 (98.6971)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

2
examples/USER/atc/mesh/in.semicircle
View File

@ -17,7 +17,7 @@ region offsetPlane block -${lg} $g -${lg} ${lg} -$w $w
region mdRegion intersect 2 bigCyl offsetPlane
#create_box 1 mdRegion
pair_style lj/cut 13.5
read_data semicircle_init.atm
read_data semicircle.init
# region for internal atoms
region mdInternalCyl cylinder z 0. 0. $l -$w $w

14
examples/USER/atc/mesh/kernel2d_hex.screen
View File

@ -56,15 +56,15 @@ Setting up run ...
Memory usage per processor = 490.313 Mbytes
Step CPU Temp
0 0 0
1 0.0049748421 0
2 0.013383865 0
Loop time of 0.0133951 on 4 procs for 2 steps with 2304 atoms
1 0.0050420761 0
2 0.014126062 0
Loop time of 0.014142 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00893837 (66.7288)
Pair time (%) = 0.00916004 (64.7717)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000545621 (4.0733)
Outpt time (%) = 0.00268465 (20.0421)
Other time (%) = 0.00122643 (9.15579)
Comm time (%) = 0.000958562 (6.7781)
Outpt time (%) = 0.0027619 (19.5297)
Other time (%) = 0.00126153 (8.92044)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

14
examples/USER/atc/mesh/kernel2d_tet.screen
View File

@ -52,15 +52,15 @@ Setting up run ...
Memory usage per processor = 603.85 Mbytes
Step CPU Temp
0 0 0
1 0.0049870014 0
2 0.01454401 0
Loop time of 0.0145637 on 4 procs for 2 steps with 2304 atoms
1 0.0051000118 0
2 0.015239 0
Loop time of 0.0152517 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00896931 (61.5866)
Pair time (%) = 0.00925326 (60.6704)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000530958 (3.64575)
Outpt time (%) = 0.00337762 (23.192)
Other time (%) = 0.00168586 (11.5757)
Comm time (%) = 0.0011673 (7.65356)
Outpt time (%) = 0.00324547 (21.2794)
Other time (%) = 0.00158566 (10.3966)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

14
examples/USER/atc/mesh/mesh2d_tet.screen
View File

@ -53,15 +53,15 @@ Setting up run ...
Memory usage per processor = 11.9239 Mbytes
Step CPU Temp
0 0 0
1 0.0049641132 0
2 0.014424086 0
Loop time of 0.0144483 on 4 procs for 2 steps with 2304 atoms
1 0.0049791336 0
2 0.015423059 0
Loop time of 0.0154393 on 4 procs for 2 steps with 2304 atoms
Pair time (%) = 0.00890452 (61.63)
Pair time (%) = 0.00906795 (58.733)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000497401 (3.44261)
Outpt time (%) = 0.00329906 (22.8335)
Other time (%) = 0.00174737 (12.0939)
Comm time (%) = 0.000457346 (2.96223)
Outpt time (%) = 0.00394976 (25.5826)
Other time (%) = 0.00196421 (12.7222)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -28,7 +28,7 @@ region offsetPlane block -10 2 -10 10 -2 2
region mdRegion intersect 2 bigCyl offsetPlane
#create_box 1 mdRegion
pair_style lj/cut 13.5
read_data semicircle_init.atm
read_data semicircle.init
Reading data file ...
orthogonal box = (-54.05 -54.05 -10.81) to (10.81 54.05 10.81)
2 by 2 by 1 MPI processor grid
@ -109,13 +109,13 @@ Step Temp E_pair E_mol TotEng Press
300 10.255763 -5191.6455 0 -5094.8288 -564.44341
400 10.255763 -5185.5031 0 -5088.6864 -611.34498
500 10.255763 -5185.1021 0 -5088.2853 -686.81479
Loop time of 8.99855 on 4 procs for 500 steps with 3168 atoms
Loop time of 9.133 on 4 procs for 500 steps with 3168 atoms
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)
Pair time (%) = 2.4777 (27.1291)
Neigh time (%) = 0.0536322 (0.587235)
Comm time (%) = 0.756923 (8.28778)
Outpt time (%) = 0.00793254 (0.0868558)
Other time (%) = 5.83681 (63.909)
Nlocal: 792 ave 944 max 640 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -174,13 +174,13 @@ Step Temp E_pair E_mol TotEng Press
800 10.245262 -5181.8268 0 -5085.1092 -707.19351
900 10.342331 -5183.9012 0 -5086.2673 -667.21622
1000 10.446039 -5184.9612 0 -5086.3482 -647.13367
Loop time of 28.4605 on 4 procs for 1000 steps with 3168 atoms
Loop time of 28.0821 on 4 procs for 1000 steps with 3168 atoms
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)
Pair time (%) = 4.98532 (17.7526)
Neigh time (%) = 0.097468 (0.347082)
Comm time (%) = 1.60774 (5.72515)
Outpt time (%) = 0.0571377 (0.203466)
Other time (%) = 21.3345 (75.9717)
Nlocal: 792 ave 944 max 640 min
Histogram: 2 0 0 0 0 0 0 0 0 2

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

@ -13,7 +13,7 @@ pair_style lj/cut 2.5
pair_modify table 0
special_bonds lj 1.0 1.0 1.0
read_data harmonic_bonds.data
read_data harmonic_bonds.init
Scanning data file ...
6 = max bonds/atom
Reading data file ...
@ -98,14 +98,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz
900 0.4864295 20.309827 -5.7089607 25.289491 0.18995702 -0.4389685 0.32204857 12.716563
ATC: computing bond matrix ...........done
1000 0.43059305 20.104384 -5.8079042 25.266707 -0.0082532778 0.34329484 0.20699648 12.673678
Loop time of 2.39793 on 4 procs for 1000 steps with 2100 atoms
Loop time of 2.50382 on 4 procs for 1000 steps with 2100 atoms
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)
Pair time (%) = 1.16768 (46.6359)
Bond time (%) = 0.11119 (4.44082)
Neigh time (%) = 0.331808 (13.252)
Comm time (%) = 0.389283 (15.5475)
Outpt time (%) = 0.0209447 (0.836509)
Other time (%) = 0.482918 (19.2872)
Nlocal: 525 ave 530 max 523 min
Histogram: 2 1 0 0 0 0 0 0 0 1

2
examples/USER/atc/molecule/in.harmonic_bonds
View File

@ -20,7 +20,7 @@ pair_style lj/cut 2.5
pair_modify table 0
special_bonds lj 1.0 1.0 1.0
read_data harmonic_bonds.data
read_data harmonic_bonds.init
# k b1 b2 rc U0
bond_coeff 1 1434.3 -0.7589 0.00 1.5 67.2234

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

@ -13,7 +13,7 @@ pair_style lj/cut 2.5
pair_modify table 0
special_bonds lj 0.0 1.0 1.0
read_data quartic_bonds.data
read_data quartic_bonds.init
Scanning data file ...
6 = max bonds/atom
Reading data file ...
@ -91,14 +91,14 @@ Step Temp TotEng E_vdwl E_bond Pxx Pyy Pzz Lz
300 0.60702877 -4.114999 -5.4634339 0.43832539 -0.05969492 -0.37357729 0.1227012 12.887908
ATC: computing bond matrix ..........done
400 0.67773634 -4.0068285 -5.5021915 0.47924261 0.5562405 0.24275905 0.4181606 12.828709
Loop time of 21.8007 on 4 procs for 400 steps with 2100 atoms
Loop time of 21.2416 on 4 procs for 400 steps with 2100 atoms
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)
Pair time (%) = 0.454152 (2.13804)
Bond time (%) = 0.0197388 (0.0929254)
Neigh time (%) = 0.103282 (0.486228)
Comm time (%) = 0.130415 (0.613964)
Outpt time (%) = 0.0123892 (0.0583252)
Other time (%) = 20.5216 (96.6105)
Nlocal: 525 ave 528 max 522 min
Histogram: 2 0 0 0 0 0 0 0 0 2

20
examples/USER/atc/molecule/water.screen
View File

@ -66,18 +66,18 @@ Step Temp E_pair E_mol TotEng Press
800 899.87085 -671.8463 565.65986 208.80118 -105587
900 906.34218 -708.2316 826.83201 435.85323 -84326.936
1000 920.33455 -635.04397 592.63924 279.74592 -40120.926
Loop time of 67.1496 on 4 procs for 1000 steps with 2709 atoms
Loop time of 68.499 on 4 procs for 1000 steps with 2709 atoms
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)
Pair time (%) = 54.2221 (79.1575)
Bond time (%) = 0.160618 (0.234482)
Kspce time (%) = 9.82363 (14.3413)
Neigh time (%) = 1.63287 (2.38378)
Comm time (%) = 0.90873 (1.32663)
Outpt time (%) = 0.0148201 (0.0216355)
Other time (%) = 1.73623 (2.53468)
FFT time (% of Kspce) = 0.647065 (6.27547)
FFT Gflps 3d (1d only) = 1.56306 3.46456
FFT time (% of Kspce) = 2.05532 (20.9222)
FFT Gflps 3d (1d only) = 0.492088 2.80368
Nlocal: 677.25 ave 694 max 650 min
Histogram: 1 0 0 0 0 1 0 0 1 1

190
examples/USER/atc/thermal/bar1d.screen
View File

@ -64,17 +64,17 @@ Setting up run ...
Memory usage per processor = 51.6077 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.6428 -2710.8793 412.06718 39.965279 20
100 0.72 -2537.6764 -2606.3542 412.06718 20 20
100 0.7 -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
300 2.1 -2575.3126 -2643.9904 412.06718 20 20
400 2.8 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 2.78741 on 4 procs for 400 steps with 1440 atoms
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)
Pair time (%) = 1.39204 (49.9404)
Neigh time (%) = 0.56545 (20.2859)
Comm time (%) = 0.175334 (6.29021)
Outpt time (%) = 0.00167495 (0.0600899)
Other time (%) = 0.652907 (23.4234)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -113,14 +113,14 @@ Setting up run ...
Memory usage per processor = 58.8926 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
400 0 -2573.4199 -2642.0977 412.06718 20 20
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
500 0.77 -2573.7738 -2643.7447 433.14294 20.376549 21.713472
Loop time of 0.774979 on 4 procs for 100 steps with 1440 atoms
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)
Pair time (%) = 0.348038 (44.9093)
Neigh time (%) = 0.142239 (18.3539)
Comm time (%) = 0.0426333 (5.50122)
Outpt time (%) = 0.000411689 (0.0531226)
Other time (%) = 0.241658 (31.1825)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -152,113 +152,113 @@ Setting up run ...
Memory usage per processor = 58.8926 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.7738 -2643.7447 433.14294 20.376549 21.713472
100 0.81 -2573.654 -2645.0562 436.6146 20.793359 21.86901
100 0.79 -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
300 2.3 -2573.5186 -2646.5507 442.73301 21.268004 22.143129
400 3.1 -2573.2662 -2641.032 445.39809 19.734394 22.262531
500 3.9 -2573.5673 -2644.7553 447.93109 20.730998 22.376015
600 4.7 -2572.9368 -2641.5818 450.33706 19.990452 22.483808
700 5.5 -2573.2457 -2642.9406 452.61859 20.296182 22.586025
800 6.3 -2573.215 -2642.7311 454.75264 20.244128 22.681635
900 7 -2572.7227 -2643.5215 456.77865 20.617654 22.772405
1000 7.8 -2572.411 -2644.5969 458.68289 21.021605 22.857719
1100 9.4 -2571.4099 -2642.08 460.52888 20.580181 22.940424
1200 10 -2570.5495 -2641.7296 462.26173 20.728698 23.01806
1300 11 -2570.2491 -2640.8115 463.9083 20.548784 23.09183
1400 13 -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
1900 17 -2568.2581 -2641.5017 472.49875 21.329637 23.476701
2000 18 -2568.192 -2641.4647 473.7794 21.338078 23.534077
2100 19 -2568.0746 -2639.9335 474.99711 20.926347 23.588633
2200 20 -2567.2717 -2642.2868 476.13779 21.845489 23.639738
2300 21 -2566.7209 -2639.9022 477.31159 21.311461 23.692327
2400 21 -2566.6054 -2638.8118 478.44655 21.027558 23.743176
2500 22 -2565.7629 -2639.6423 479.55196 21.514764 23.792701
2600 23 -2565.9248 -2642.5794 480.54223 22.322945 23.837067
2700 24 -2564.9995 -2640.0503 481.61938 21.855895 23.885326
2800 25 -2565.2468 -2638.033 482.61597 21.196395 23.929975
2900 26 -2565.0496 -2639.4905 483.63717 21.678286 23.975727
3000 26 -2565.1382 -2637.5132 484.58683 21.076652 24.018275
3100 27 -2564.4793 -2636.7861 485.5364 21.056785 24.060817
3200 29 -2564.1799 -2637.5024 486.53294 21.352561 24.105465
3300 30 -2564.4531 -2641.3463 487.42873 22.392434 24.145598
3400 32 -2564.2323 -2641.0072 488.30292 22.357973 24.184764
3500 33 -2563.378 -2635.3819 489.17087 20.968574 24.22365
3600 34 -2563.5014 -2637.8324 490.1027 21.646291 24.265398
3700 35 -2563.4092 -2638.0479 490.92648 21.735889 24.302305
3800 36 -2563.0307 -2637.5397 491.76937 21.698123 24.340068
3900 37 -2562.1415 -2637.2704 492.65132 21.878653 24.379582
4000 38 -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
4300 40 -2560.9897 -2637.0909 495.72929 22.161791 24.517482
4400 41 -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
4600 42 -2560.5787 -2637.0577 497.94655 22.271795 24.61682
4700 43 -2560.9645 -2639.5115 498.65048 22.874032 24.648358
4800 44 -2560.4451 -2637.6681 499.40401 22.488483 24.682118
4900 45 -2559.5243 -2635.9383 500.10679 22.252874 24.713604
5000 46 -2559.4948 -2637.7238 500.83953 22.781444 24.746432
5100 47 -2559.6822 -2636.169 501.53339 22.274071 24.777518
5200 47 -2559.6398 -2637.3169 502.26381 22.620718 24.810243
5300 48 -2558.6285 -2634.5293 502.8444 22.103424 24.836255
5400 49 -2558.6394 -2637.9487 503.59005 23.096025 24.869662
5500 50 -2558.1403 -2636.176 504.21716 22.725144 24.897757
5600 51 -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
5800 54 -2557.3777 -2634.8266 506.20982 22.554253 24.987033
5900 55 -2557.2526 -2635.9743 506.86422 22.924918 25.016352
6000 57 -2557.3833 -2637.2291 507.48018 23.25228 25.043948
6100 58 -2556.0263 -2633.5407 508.11625 22.573338 25.072446
6200 59 -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
6900 64 -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
7400 68 -2553.6835 -2632.7483 515.7035 23.024829 25.412371
7500 69 -2554.1585 -2634.2224 516.25704 23.315779 25.437171
7600 70 -2553.7146 -2636.4167 516.79495 24.084074 25.461271
7700 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
7800 73 -2553.7234 -2633.6408 517.98568 23.273102 25.514618
7900 74 -2553.1575 -2635.2362 518.49062 23.902519 25.537241
8000 75 -2553.0069 -2632.9282 519.06292 23.274267 25.562881
8100 76 -2552.2172 -2632.9349 519.57824 23.506176 25.585969
8200 77 -2552.6329 -2633.705 520.13682 23.609392 25.610994
8300 77 -2553.0514 -2636.5364 520.66438 24.312051 25.63463
8400 78 -2551.9158 -2634.5593 521.15401 24.066989 25.656566
8500 79 -2551.162 -2632.582 521.69313 23.710703 25.68072
8600 80 -2551.323 -2631.8792 522.25824 23.459141 25.706039
8700 81 -2551.3995 -2634.1924 522.75555 24.110486 25.728319
8800 81 -2551.5524 -2635.9593 523.28139 24.580545 25.751878
8900 83 -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
9600 89 -2548.7761 -2630.2005 527.18774 23.711964 25.926891
9700 90 -2548.5531 -2631.9225 527.62451 24.27839 25.946459
9800 92 -2548.3632 -2632.4871 528.04194 24.49812 25.965161
9900 92 -2548.2216 -2631.2195 528.52701 24.170186 25.986893
10000 93 -2547.7787 -2631.2232 528.97935 24.300246 26.007159
Loop time of 93.2645 on 4 procs for 10000 steps with 1440 atoms
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)
Pair time (%) = 36.4073 (39.0367)
Neigh time (%) = 15.1901 (16.2872)
Comm time (%) = 11.3509 (12.1706)
Outpt time (%) = 0.102398 (0.109793)
Other time (%) = 30.2137 (32.3958)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

66
examples/USER/atc/thermal/bar1d_all_atoms.screen
View File

@ -21,17 +21,17 @@ Setting up run ...
Memory usage per processor = 20.8162 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -3635.4921 -3841.4065 206.03359 39.976852 20
100 1.2 -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
100 0.91 -3585.2592 -3688.276 206.03359 20 20
200 1.8 -3649.8412 -3752.858 206.03359 20 20
300 2.7 -3638.7879 -3741.8047 206.03359 20 20
400 3.6 -3641.387 -3744.4038 206.03359 20 20
Loop time of 3.62247 on 4 procs for 400 steps with 2016 atoms
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)
Pair time (%) = 2.03831 (56.2684)
Neigh time (%) = 0.829148 (22.889)
Comm time (%) = 0.408801 (11.2852)
Outpt time (%) = 0.00122124 (0.0337129)
Other time (%) = 0.344991 (9.52363)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -55,38 +55,38 @@ Setting up run ...
Memory usage per processor = 23.0538 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -3641.387 -3744.4038 206.03359 20 20
200 2.2 -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
200 1.9 -3641.4558 -3741.6259 200.24916 19.447339 19.248846
400 3.9 -3641.3526 -3743.9363 205.0775 19.915921 19.699533
600 5.8 -3641.375 -3743.2251 203.6111 19.773486 19.612208
800 8.7 -3641.3598 -3745.7684 208.72769 20.270195 20.147681
1000 11 -3641.3633 -3744.4804 206.14469 20.01948 20.000916
1200 13 -3641.3461 -3745.088 207.39643 20.140774 20.048989
1400 15 -3641.3142 -3744.8632 207.01063 20.103323 20.101701
1600 17 -3641.3156 -3742.7705 202.82111 19.69678 19.661121
1800 19 -3641.316 -3743.0731 203.426 19.755441 19.722221
2000 21 -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
2600 29 -3641.3634 -3743.8039 204.79274 19.888105 19.949094
2800 32 -3641.3441 -3741.4297 200.08277 19.430931 19.239953
3000 34 -3641.3148 -3742.6599 202.602 19.675455 19.709217
3200 36 -3641.2859 -3742.6672 202.6744 19.68247 19.589857
3400 38 -3641.3698 -3743.1191 203.41009 19.753928 19.61843
3600 40 -3641.2872 -3742.8149 202.96721 19.710905 19.636161
3800 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
4400 47 -3641.2985 -3743.926 205.16703 19.924421 19.682565
4600 49 -3641.3583 -3741.5377 200.27113 19.449139 19.459934
4800 53 -3641.3204 -3742.091 201.45376 19.563917 19.472208
5000 56 -3641.3593 -3745.2374 207.66855 20.167216 20.028789
Loop time of 56.0279 on 4 procs for 5000 steps with 2016 atoms
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)
Pair time (%) = 26.1422 (46.6593)
Neigh time (%) = 10.8974 (19.45)
Comm time (%) = 8.28325 (14.7842)
Outpt time (%) = 0.0208561 (0.0372245)
Other time (%) = 10.6841 (19.0693)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0

198
examples/USER/atc/thermal/bar1d_combined.screen
View File

@ -20,53 +20,53 @@ Setting up run ...
Memory usage per processor = 50.9732 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.6428 -2710.8793 343.38932 35.524692 20
10 0.14 -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
10 0.078 -2626.7498 -2695.4276 343.38932 17.777778 20
20 0.15 -2600.7022 -2669.38 343.38932 17.777778 20
30 0.22 -2570.0142 -2638.6921 343.38932 17.777778 20
40 0.29 -2548.1494 -2616.8273 343.38932 17.777778 20
50 0.36 -2541.6409 -2610.3188 343.38932 17.777778 20
60 0.43 -2539.3355 -2608.0134 343.38932 17.777778 20
70 0.5 -2534.3684 -2603.0463 343.38932 17.777778 20
80 0.57 -2530.2415 -2598.9194 343.38932 17.777778 20
90 0.64 -2531.3411 -2600.019 343.38932 17.777778 20
100 0.71 -2537.6764 -2606.3542 343.38932 17.777778 20
110 0.78 -2546.506 -2615.1838 343.38932 17.777778 20
120 0.85 -2555.0937 -2623.7716 343.38932 17.777778 20
130 0.92 -2562.4178 -2631.0957 343.38932 17.777778 20
140 0.99 -2568.7827 -2637.4606 343.38932 17.777778 20
150 1.1 -2574.6292 -2643.307 343.38932 17.777778 20
160 1.1 -2579.7542 -2648.432 343.38932 17.777778 20
170 1.2 -2583.6629 -2652.3408 343.38932 17.777778 20
180 1.3 -2585.9113 -2654.5892 343.38932 17.777778 20
190 1.3 -2586.1786 -2654.8565 343.38932 17.777778 20
200 1.4 -2584.8754 -2653.5532 343.38932 17.777778 20
210 1.5 -2582.8956 -2651.5734 343.38932 17.777778 20
220 1.6 -2580.6882 -2649.366 343.38932 17.777778 20
230 1.6 -2578.24 -2646.9179 343.38932 17.777778 20
240 1.7 -2575.9058 -2644.5836 343.38932 17.777778 20
250 1.8 -2574.2875 -2642.9654 343.38932 17.777778 20
260 1.8 -2573.8273 -2642.5052 343.38932 17.777778 20
270 1.9 -2574.3017 -2642.9796 343.38932 17.777778 20
280 2 -2574.7059 -2643.3838 343.38932 17.777778 20
290 2.1 -2574.7745 -2643.4524 343.38932 17.777778 20
300 2.1 -2575.3126 -2643.9904 343.38932 17.777778 20
310 2.2 -2576.5002 -2645.178 343.38932 17.777778 20
320 2.3 -2577.7411 -2646.419 343.38932 17.777778 20
330 2.3 -2578.2283 -2646.9061 343.38932 17.777778 20
340 2.4 -2577.7485 -2646.4263 343.38932 17.777778 20
350 2.5 -2576.9631 -2645.6409 343.38932 17.777778 20
360 2.6 -2576.0309 -2644.7088 343.38932 17.777778 20
370 2.6 -2574.9309 -2643.6088 343.38932 17.777778 20
380 2.7 -2573.7943 -2642.4721 343.38932 17.777778 20
390 2.8 -2573.0353 -2641.7132 343.38932 17.777778 20
400 2.8 -2573.4199 -2642.0977 343.38932 17.777778 20
Loop time of 2.83785 on 4 procs for 400 steps with 1440 atoms
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)
Pair time (%) = 1.40355 (49.4581)
Neigh time (%) = 0.570036 (20.0869)
Comm time (%) = 0.19054 (6.71422)
Outpt time (%) = 0.0150895 (0.531721)
Other time (%) = 0.65864 (23.2091)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -92,63 +92,63 @@ Setting up run ...
Memory usage per processor = 63.9688 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.4199 -2642.0977 343.38932 17.777778 20
100 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
100 0.88 -2574.1221 -2644.1227 366.86215 18.120179 22.151933
200 1.7 -2574.368 -2645.6588 372.76111 18.454143 22.464272
300 2.5 -2574.5571 -2642.1914 368.54473 17.507654 22.241023
400 3.3 -2573.8831 -2646.3956 381.21405 18.77039 22.91184
500 4.1 -2574.1212 -2641.3392 373.2869 17.399874 22.492112
600 5 -2575.6292 -2645.7049 381.45457 18.139627 22.924575
700 5.8 -2574.5398 -2642.276 379.21993 17.534018 22.806254
800 6.7 -2575.7147 -2644.4983 383.4578 17.805128 23.030642
900 7.5 -2575.9679 -2644.264 384.40144 17.678956 23.080605
1000 9.5 -2574.7257 -2644.11 388.41299 17.960637 23.293009
1100 10 -2574.3951 -2645.4009 393.54083 18.380392 23.564519
1200 11 -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
1600 15 -2572.2731 -2643.4215 402.46406 18.417286 24.036987
1700 16 -2571.634 -2640.8286 400.21007 17.911532 23.917643
1800 17 -2574.22 -2645.1741 405.32422 18.367004 24.188427
1900 18 -2572.1014 -2643.7409 408.29043 18.544436 24.345483
2000 19 -2572.7805 -2643.7309 408.51237 18.366044 24.357234
2100 20 -2574.4982 -2645.4058 409.91869 18.354974 24.431696
2200 21 -2573.6994 -2643.2148 408.43574 17.994584 24.353177
2300 21 -2572.9286 -2645.0323 414.83736 18.664591 24.69213
2400 22 -2572.8631 -2643.1356 412.49463 18.190579 24.568087
2500 23 -2573.1978 -2641.401 409.7314 17.654899 24.421779
2600 24 -2572.5709 -2642.9318 415.39198 18.213443 24.721496
2700 25 -2573.8846 -2646.8168 421.79985 18.879037 25.060781
2800 26 -2572.2696 -2643.6382 419.83482 18.47431 24.956737
2900 27 -2572.3981 -2641.2173 415.8328 17.814358 24.744837
3000 29 -2572.0099 -2643.1283 421.40094 18.409529 25.03966
3100 30 -2573.6747 -2642.5137 417.77509 17.819488 24.847677
3200 31 -2572.3897 -2640.7218 417.75014 17.688295 24.846356
3300 32 -2572.4622 -2641.0094 419.22189 17.74395 24.924283
3400 33 -2574.397 -2645.7327 425.93117 18.465771 25.279527
3500 34 -2574.1636 -2645.5142 427.08548 18.469627 25.340645
3600 35 -2573.5119 -2643.5124 425.4481 18.120142 25.253949
3700 35 -2574.6195 -2641.8713 420.88263 17.408634 25.012216
3800 36 -2573.6828 -2642.8075 425.44497 17.893448 25.253783
3900 37 -2575.0132 -2644.4186 426.83652 17.966112 25.327463
4000 38 -2574.095 -2642.3458 425.44626 17.667234 25.253852
4100 39 -2573.8305 -2644.7007 431.68177 18.345287 25.58401
4200 40 -2571.5672 -2641.8797 431.58249 18.200917 25.578753
4300 40 -2572.9189 -2643.2307 432.52704 18.20073 25.628766
4400 41 -2571.8961 -2644.0122 437.07886 18.667804 25.869776
4500 42 -2572.4669 -2641.0876 430.98608 17.762985 25.547174
4600 43 -2572.9128 -2643.1457 434.95838 18.180311 25.7575
4700 44 -2572.7779 -2644.3091 438.24406 18.516384 25.931471
4800 45 -2570.0191 -2640.9336 437.72427 18.356762 25.903949
4900 45 -2570.9577 -2643.6775 442.01839 18.824052 26.131315
5000 46 -2570.5553 -2642.7117 441.50654 18.678228 26.104213
Loop time of 46.2914 on 4 procs for 5000 steps with 1440 atoms
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)
Pair time (%) = 17.7471 (38.3378)
Neigh time (%) = 7.43795 (16.0677)
Comm time (%) = 3.98099 (8.59985)
Outpt time (%) = 0.0336209 (0.0726288)
Other time (%) = 17.0917 (36.9221)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

334
examples/USER/atc/thermal/bar1d_flux.screen
View File

@ -20,53 +20,53 @@ Setting up run ...
Memory usage per processor = 50.9732 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.6428 -2710.8793 412.06718 39.965279 20
10 0.39 -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
10 0.078 -2626.7498 -2695.4276 412.06718 20 20
20 0.15 -2600.7022 -2669.38 412.06718 20 20
30 0.22 -2570.0142 -2638.6921 412.06718 20 20
40 0.3 -2548.1494 -2616.8273 412.06718 20 20
50 0.37 -2541.6409 -2610.3188 412.06718 20 20
60 0.44 -2539.3355 -2608.0134 412.06718 20 20
70 0.51 -2534.3684 -2603.0463 412.06718 20 20
80 0.58 -2530.2415 -2598.9194 412.06718 20 20
90 0.66 -2531.3411 -2600.019 412.06718 20 20
100 0.73 -2537.6764 -2606.3542 412.06718 20 20
110 0.8 -2546.506 -2615.1838 412.06718 20 20
120 0.87 -2555.0937 -2623.7716 412.06718 20 20
130 0.95 -2562.4178 -2631.0957 412.06718 20 20
140 1 -2568.7827 -2637.4606 412.06718 20 20
150 1.1 -2574.6292 -2643.307 412.06718 20 20
160 1.2 -2579.7542 -2648.432 412.06718 20 20
170 1.2 -2583.6629 -2652.3408 412.06718 20 20
180 1.3 -2585.9113 -2654.5892 412.06718 20 20
190 1.4 -2586.1786 -2654.8565 412.06718 20 20
200 1.5 -2584.8754 -2653.5532 412.06718 20 20
210 1.5 -2582.8956 -2651.5734 412.06718 20 20
220 1.6 -2580.6882 -2649.366 412.06718 20 20
230 1.7 -2578.24 -2646.9179 412.06718 20 20
240 1.7 -2575.9058 -2644.5836 412.06718 20 20
250 1.8 -2574.2875 -2642.9654 412.06718 20 20
260 1.9 -2573.8273 -2642.5052 412.06718 20 20
270 2 -2574.3017 -2642.9796 412.06718 20 20
280 2 -2574.7059 -2643.3838 412.06718 20 20
290 2.1 -2574.7745 -2643.4524 412.06718 20 20
300 2.2 -2575.3126 -2643.9904 412.06718 20 20
310 2.3 -2576.5002 -2645.178 412.06718 20 20
320 2.4 -2577.7411 -2646.419 412.06718 20 20
330 2.4 -2578.2283 -2646.9061 412.06718 20 20
340 2.5 -2577.7485 -2646.4263 412.06718 20 20
350 2.6 -2576.9631 -2645.6409 412.06718 20 20
360 2.6 -2576.0309 -2644.7088 412.06718 20 20
370 2.7 -2574.9309 -2643.6088 412.06718 20 20
380 2.8 -2573.7943 -2642.4721 412.06718 20 20
390 2.9 -2573.0353 -2641.7132 412.06718 20 20
400 2.9 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 2.93441 on 4 procs for 400 steps with 1440 atoms
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)
Pair time (%) = 1.3853 (47.2089)
Neigh time (%) = 0.573146 (19.5319)
Comm time (%) = 0.223141 (7.60431)
Outpt time (%) = 0.0156444 (0.533136)
Other time (%) = 0.737174 (25.1217)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -89,23 +89,23 @@ Setting up run ...
Memory usage per processor = 55.72 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
400 0 -2573.4199 -2642.0977 412.06718 20 20
410 0.14 -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
410 0.085 -2573.3989 -2643.8456 433.15262 20.515086 21.713906
420 0.16 -2573.4227 -2646.1086 438.04239 21.167211 21.932978
430 0.24 -2573.4509 -2647.2056 440.59304 21.478451 22.047254
440 0.32 -2573.4593 -2646.2699 439.10407 21.203492 21.980544
450 0.4 -2573.477 -2644.3183 435.54519 20.630023 21.821098
460 0.48 -2573.492 -2643.0074 433.25785 20.243891 21.71862
470 0.56 -2573.4972 -2642.6209 432.83341 20.12985 21.699605
480 0.64 -2573.5082 -2642.5684 433.06695 20.111322 21.710068
490 0.72 -2573.5206 -2642.9262 434.12535 20.211932 21.757486
500 0.8 -2573.5404 -2643.6737 435.95443 20.42383 21.839434
Loop time of 0.796059 on 4 procs for 100 steps with 1440 atoms
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)
Pair time (%) = 0.345583 (43.4118)
Neigh time (%) = 0.143622 (18.0416)
Comm time (%) = 0.0467576 (5.87363)
Outpt time (%) = 0.00389647 (0.489471)
Other time (%) = 0.2562 (32.1835)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -129,113 +129,113 @@ Setting up run ...
Memory usage per processor = 55.72 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.5404 -2643.6737 435.95443 20.42383 21.839434
100 0.82 -2573.5201 -2644.6896 441.36654 20.725607 22.081908
100 0.79 -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
300 2.4 -2573.8026 -2646.5126 450.6649 21.174221 22.498496
400 3.2 -2574.0076 -2641.6212 443.12147 19.690084 22.160533
500 3.9 -2573.8428 -2644.4381 451.49978 20.558381 22.5359
600 4.7 -2573.9961 -2641.9998 448.70746 19.803677 22.410798
700 5.5 -2573.8774 -2643.3051 453.67192 20.218357 22.633217
800 6.3 -2573.7077 -2642.9004 455.12598 20.149918 22.698362
900 8.3 -2573.659 -2643.8164 458.91706 20.430858 22.868211
1000 9.3 -2573.6515 -2645.0297 463.27029 20.786373 23.063246
1100 10 -2573.739 -2643.1888 461.37312 20.224789 22.978248
1200 11 -2573.8829 -2643.4916 463.51413 20.271065 23.07417
1300 12 -2573.6889 -2642.1642 462.75357 19.941028 23.040095
1400 13 -2573.6138 -2643.3131 466.83853 20.297442 23.223111
1500 14 -2573.6377 -2644.037 469.86295 20.501291 23.358612
1600 14 -2573.7132 -2642.1741 467.56259 19.936825 23.25555
1700 15 -2573.6318 -2644.3408 473.44986 20.591494 23.519313
1800 16 -2573.5331 -2645.0402 476.4419 20.823916 23.653363
1900 17 -2573.4381 -2643.6765 475.25076 20.454439 23.599998
2000 18 -2573.2109 -2643.7709 477.03683 20.548116 23.680017
2100 18 -2572.7952 -2641.9155 475.13352 20.128847 23.594745
2200 19 -2572.3464 -2644.6346 482.39664 21.051379 23.920149
2300 20 -2572.1743 -2643.3235 481.25163 20.719688 23.86885
2400 21 -2572.003 -2641.285 478.59356 20.175918 23.749762
2500 22 -2571.9544 -2642.3789 482.04175 20.508634 23.904249
2600 22 -2571.5378 -2645.5591 490.12091 21.556075 24.266214
2700 23 -2571.194 -2643.2392 487.04142 20.980609 24.128245
2800 24 -2570.7174 -2640.0345 482.27121 20.186156 23.91453
2900 25 -2570.1078 -2642.3194 488.64361 21.029079 24.200027
3000 26 -2569.629 -2639.2966 484.19967 20.288221 24.000929
3100 28 -2569.2046 -2639.152 485.43842 20.369711 24.056428
3200 29 -2568.7882 -2639.9226 488.49663 20.715389 24.193442
3300 31 -2568.3921 -2642.7345 495.61975 21.649606 24.512574
3400 32 -2567.891 -2642.4061 496.56031 21.699906 24.554713
3500 32 -2567.427 -2639.0374 491.37897 20.853974 24.322578
3600 33 -2566.8768 -2638.0079 490.88541 20.714401 24.300465
3700 34 -2566.2734 -2639.3392 495.18518 21.277842 24.493104
3800 35 -2565.7852 -2641.3533 500.73283 22.006534 24.741652
3900 35 -2565.7265 -2638.1821 495.43581 21.100134 24.504333
4000 36 -2565.6983 -2639.4683 499.03414 21.482923 24.665547
4100 37 -2565.7639 -2639.2719 499.53281 21.406617 24.687888
4200 38 -2565.625 -2640.6103 503.37081 21.836828 24.859839
4300 39 -2565.4337 -2638.9291 501.16899 21.40294 24.761193
4400 40 -2565.2841 -2638.0978 500.53725 21.204407 24.732889
4500 41 -2564.9077 -2638.3346 502.30975 21.382989 24.812301
4600 42 -2564.6232 -2642.1774 511.25728 22.58494 25.213171
4700 43 -2564.1627 -2641.874 512.04261 22.630698 25.248355
4800 44 -2563.7451 -2638.6352 506.82273 21.809095 25.014493
4900 45 -2563.1698 -2638.5762 508.19932 21.959455 25.076167
5000 46 -2562.7311 -2638.9256 510.23315 22.188955 25.167288
5100 47 -2562.1789 -2637.2983 508.42366 21.875875 25.086218
5200 47 -2561.8603 -2638.4362 511.81985 22.300012 25.238375
5300 48 -2561.4518 -2638.6128 513.46746 22.470413 25.312192
5400 49 -2561.0887 -2636.5462 510.54177 21.974325 25.181115
5500 50 -2560.7913 -2637.674 513.91855 22.389358 25.332402
5600 52 -2560.4293 -2635.6344 511.01724 21.900824 25.202416
5700 53 -2559.956 -2638.664 518.41982 22.920936 25.534069
5800 54 -2559.5294 -2636.8718 516.0703 22.523257 25.428805
5900 55 -2559.2184 -2637.7882 518.98207 22.880675 25.559259
6000 56 -2558.7839 -2637.881 520.33211 23.034231 25.619744
6100 56 -2558.2076 -2636.2274 518.42834 22.720496 25.53445
6200 57 -2557.7055 -2635.5853 518.46629 22.679729 25.536151
6300 58 -2557.275 -2635.3449 519.15358 22.735109 25.566943
6400 59 -2556.9861 -2634.0119 517.55898 22.431055 25.495501
6500 60 -2556.6947 -2636.4319 523.44577 23.220628 25.759242
6600 60 -2556.3261 -2633.5874 518.88303 22.499641 25.554822
6700 61 -2556.0983 -2634.3646 521.38252 22.792298 25.666804
6800 62 -2555.7606 -2632.5328 518.78459 22.357197 25.550411
6900 63 -2555.2965 -2634.6317 524.15767 23.103559 25.791137
7000 64 -2554.8934 -2637.194 530.43216 23.967159 26.072249
7100 64 -2554.5446 -2635.57 528.22644 23.595759 25.973427
7200 65 -2554.0567 -2631.7969 521.8733 22.639092 25.688792
7300 66 -2553.516 -2636.3304 532.21316 24.116751 26.152042
7400 67 -2553.2132 -2631.2954 523.12951 22.738664 25.745074
7500 68 -2552.826 -2635.2341 532.13047 23.998434 26.148337
7600 68 -2552.5036 -2632.0088 526.65649 23.153076 25.90309
7700 69 -2552.022 -2632.2323 528.25595 23.358404 25.97475
7800 71 -2551.57 -2633.2608 531.44638 23.789544 26.117688
7900 72 -2551.255 -2632.3043 530.48366 23.602743 26.074556
8000 74 -2550.8499 -2632.0816 531.11588 23.655854 26.102881
8100 74 -2550.5837 -2631.3645 530.61796 23.524571 26.080573
8200 75 -2550.5492 -2631.2585 531.09172 23.503718 26.101798
8300 76 -2550.571 -2631.4011 532.00391 23.538904 26.142667
8400 77 -2550.5563 -2634.2103 538.29195 24.361265 26.424385
8500 78 -2550.3181 -2631.2702 533.28023 23.574444 26.199849
8600 78 -2549.8887 -2632.7932 537.36071 24.143017 26.382663
8700 80 -2549.4418 -2631.583 536.05745 23.920729 26.324274
8800 81 -2549.0389 -2633.5074 540.85459 24.598449 26.539197
8900 82 -2548.632 -2630.007 534.9072 23.69757 26.27274
9000 83 -2548.5009 -2631.2347 538.06423 24.093293 26.414182
9100 84 -2548.1807 -2629.7776 536.11497 23.762211 26.326851
9200 85 -2548.013 -2628.7314 534.75002 23.506386 26.265699
9300 85 -2547.7615 -2630.5208 539.22355 24.100708 26.466123
9400 86 -2547.3193 -2629.0508 537.3089 23.801401 26.380342
9500 87 -2546.9048 -2632.3171 544.87205 24.873305 26.719188
9600 88 -2546.4783 -2631.3151 543.83909 24.705735 26.672909
9700 90 -2546.0177 -2631.6459 545.58652 24.936195 26.751198
9800 91 -2545.5995 -2630.0939 543.46879 24.606005 26.656319
9900 92 -2545.3065 -2628.1317 540.38322 24.119904 26.518079
10000 93 -2545.0477 -2631.2427 547.46396 25.101238 26.835312
Loop time of 93.2357 on 4 procs for 10000 steps with 1440 atoms
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)
Pair time (%) = 35.7152 (38.3064)
Neigh time (%) = 15.0368 (16.1277)
Comm time (%) = 10.2548 (10.9988)
Outpt time (%) = 0.10903 (0.11694)
Other time (%) = 32.1199 (34.4502)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -20,17 +20,17 @@ Setting up run ...
Memory usage per processor = 19.8816 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.6428 -2710.8793 154.52519 39.965279 24
100 1.2 -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
100 0.64 -2518.1866 -2595.4493 154.52519 22.500023 24
200 1.3 -2568.5847 -2645.8474 154.52519 22.500023 24
300 1.9 -2559.7999 -2637.0626 154.52519 22.500023 24
400 2.5 -2558.3822 -2635.6449 154.52519 22.500023 24
Loop time of 2.54687 on 4 procs for 400 steps with 1440 atoms
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)
Pair time (%) = 1.44878 (56.8846)
Neigh time (%) = 0.56928 (22.3522)
Comm time (%) = 0.2899 (11.3826)
Outpt time (%) = 0.00078243 (0.0307213)
Other time (%) = 0.238129 (9.34988)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -54,113 +54,113 @@ Setting up run ...
Memory usage per processor = 26.532 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2558.3822 -2635.6449 154.52519 22.500023 24
100 0.66 -2552.5043 -2632.8749 156.62853 23.405103 24.24501
200 1.3 -2549.8719 -2634.1326 158.91067 24.537953 24.510846
100 0.68 -2552.5043 -2632.8749 156.62853 23.405103 24.24501
200 1.4 -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
400 2.7 -2542.0333 -2630.2815 165.63086 25.699172 25.293653
500 3.4 -2539.6855 -2626.4322 168.67671 25.261904 25.648452
600 4.1 -2537.684 -2628.9976 171.74862 26.591857 26.006286
700 4.8 -2534.3129 -2623.8423 174.55244 26.072259 26.332891
800 5.4 -2533.4405 -2621.8368 176.45846 25.742306 26.554915
900 6.1 -2534.1228 -2623.6956 178.22609 26.084904 26.760819
1000 6.8 -2531.8714 -2622.5054 179.14012 26.393948 26.867291
1100 7.4 -2532.8133 -2624.0546 180.82964 26.57081 27.064097
1200 8.1 -2529.4099 -2622.3883 182.33958 27.076676 27.239983
1300 9.8 -2530.8526 -2622.632 183.69362 26.727531 27.39771
1400 10 -2524.224 -2618.001 185.22706 27.309211 27.576333
1500 11 -2528.5455 -2625.7848 186.81972 28.317519 27.761855
1600 12 -2525.517 -2623.0676 188.31399 28.408145 27.935918
1700 13 -2525.1661 -2618.5626 188.27434 27.198421 27.931299
1800 14 -2524.8789 -2622.1289 189.17398 28.320604 28.036093
1900 15 -2521.3182 -2616.9976 189.99006 27.863221 28.131155
2000 15 -2524.9482 -2622.0399 191.26094 28.274519 28.279195
2100 16 -2519.3593 -2615.432 192.0516 27.977779 28.371295
2200 17 -2520.8632 -2618.5921 192.79971 28.460108 28.45844
2300 17 -2517.3073 -2615.3736 193.39264 28.55832 28.527508
2400 18 -2520.0587 -2618.6888 194.56198 28.722533 28.66372
2500 19 -2523.7628 -2620.4444 193.95494 28.155125 28.593008
2600 19 -2520.3049 -2616.8463 193.8447 28.114265 28.580167
2700 20 -2518.6173 -2617.33 194.44248 28.746593 28.649799
2800 21 -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
3000 22 -2519.7894 -2619.1288 196.33228 28.929071 28.869935
3100 23 -2517.6906 -2618.7609 196.62015 29.433147 28.903467
3200 24 -2520.7444 -2617.9402 196.13681 28.304817 28.847164
3300 24 -2519.6307 -2615.5967 196.07965 27.946722 28.840507
3400 25 -2518.1719 -2616.9329 196.66214 28.76065 28.908359
3500 26 -2518.6985 -2616.6925 196.59502 28.537311 28.90054
3600 26 -2519.0042 -2618.7537 197.35088 29.048524 28.988587
3700 27 -2518.3943 -2616.1502 196.85544 28.467961 28.930875
3800 29 -2514.9161 -2613.9237 197.35119 28.832463 28.988623
3900 30 -2518.3393 -2617.5157 197.36535 28.881624 28.990272
4000 30 -2519.4322 -2618.5633 196.14318 28.868422 28.847906
4100 32 -2519.058 -2616.3128 196.64923 28.322019 28.906854
4200 33 -2518.7765 -2621.3015 197.08878 29.856777 28.958056
4300 34 -2518.2567 -2618.9544 197.14618 29.324669 28.964742
4400 35 -2514.8229 -2610.4412 198.37372 27.845463 29.107733
4500 36 -2518.6999 -2621.3277 199.20162 29.886727 29.204172
4600 36 -2517.9045 -2615.9276 198.4982 28.545758 29.122233
4700 37 -2516.7228 -2615.8136 198.68483 28.856684 29.143974
4800 38 -2520.2107 -2619.749 198.0603 28.986989 29.071224
4900 39 -2517.4831 -2618.4664 198.0633 29.407828 29.071574
5000 39 -2518.3202 -2618.3372 198.00689 29.126411 29.065003
5100 40 -2517.7374 -2615.8784 198.14951 28.580106 29.081616
5200 41 -2519.2208 -2617.7451 197.42033 28.691739 28.996677
5300 41 -2517.6707 -2617.7618 197.94662 29.147992 29.057983
5400 42 -2516.8563 -2616.1453 196.81438 28.914436 28.926093
5500 43 -2518.1049 -2615.5854 196.97376 28.387729 28.944658
5600 43 -2519.4547 -2617.9107 196.82232 28.67181 28.927017
5700 44 -2515.4908 -2614.9193 198.10022 28.955028 29.075874
5800 45 -2517.5156 -2614.7566 199.09678 28.317986 29.19196
5900 46 -2514.4073 -2611.889 199.59808 28.38812 29.250354
6000 46 -2515.9884 -2617.0167 199.84825 29.420913 29.279495
6100 47 -2519.0803 -2616.8917 198.58963 28.484096 29.132884
6200 48 -2520.7756 -2615.8458 196.59931 27.685828 28.90104
6300 48 -2523.3359 -2619.8562 195.68645 28.108116 28.794704
6400 49 -2520.2637 -2618.5459 195.57653 28.621217 28.7819
6500 50 -2517.5582 -2617.516 196.18102 29.109158 28.852314
6600 50 -2517.2535 -2616.6764 196.40618 28.953418 28.878542
6700 51 -2519.3703 -2618.718 197.16334 28.931504 28.966741
6800 53 -2518.4833 -2615.1878 197.01299 28.161747 28.949228
6900 54 -2520.6821 -2618.6087 196.52515 28.517655 28.892402
7000 54 -2520.5353 -2616.7065 195.86855 28.006459 28.815917
7100 56 -2517.9476 -2620.0888 195.84161 29.745001 28.812778
7200 56 -2520.3188 -2619.9923 196.29834 29.026379 28.865981
7300 57 -2520.019 -2617.5856 196.51155 28.412825 28.890817
7400 58 -2517.3548 -2615.9011 196.63984 28.698129 28.905761
7500 59 -2519.1854 -2614.7882 197.14349 27.84093 28.964429
7600 59 -2520.2412 -2618.2459 196.4216 28.540386 28.880339
7700 60 -2519.5564 -2619.0182 196.41019 28.964734 28.87901
7800 61 -2515.8187 -2614.3055 196.96013 28.680787 28.94307
7900 61 -2517.7437 -2618.3389 197.99869 29.294776 29.064048
8000 62 -2516.1958 -2615.3797 198.1845 28.883784 29.085692
8100 63 -2512.7208 -2611.2195 199.13814 28.684256 29.196778
8200 63 -2512.9493 -2612.2569 199.29238 28.91983 29.214744
8300 64 -2513.7878 -2615.9616 199.93983 29.754506 29.290163
8400 65 -2513.8883 -2612.4143 200.2124 28.692219 29.321914
8500 65 -2513.5448 -2613.6577 201.25162 29.154345 29.442968
8600 66 -2514.0373 -2615.8877 201.30457 29.660325 29.449136
8700 67 -2516.4725 -2617.5851 202.01401 29.445459 29.531776
8800 68 -2512.447 -2613.6919 202.6094 29.483999 29.601131
8900 68 -2511.2282 -2614.8801 203.35526 30.18495 29.688013
9000 69 -2513.6189 -2614.7829 203.42457 29.460443 29.696086
9100 70 -2516.2403 -2616.7038 203.00618 29.256458 29.647349
9200 70 -2513.5758 -2614.8621 202.67684 29.496061 29.608986
9300 72 -2511.9519 -2611.571 202.93946 29.010549 29.639577
9400 73 -2512.0828 -2613.4151 202.91769 29.509457 29.637042
9500 74 -2513.3277 -2613.1558 203.15617 29.071383 29.664821
9600 75 -2511.4011 -2613.9597 203.2571 29.866546 29.676579
9700 76 -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
9900 77 -2514.1908 -2615.9923 202.92404 29.646084 29.637782
10000 78 -2515.2188 -2615.5109 202.63891 29.206539 29.604568
Loop time of 78.1543 on 4 procs for 10000 steps with 1440 atoms
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)
Pair time (%) = 36.871 (47.1772)
Neigh time (%) = 14.8362 (18.9832)
Comm time (%) = 12.44 (15.9172)
Outpt time (%) = 0.0314239 (0.0402076)
Other time (%) = 13.9757 (17.8822)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

100
examples/USER/atc/thermal/bar1d_hoover.screen
View File

@ -23,17 +23,17 @@ Setting up run ...
Memory usage per processor = 53.7491 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -3635.4921 -3841.4065 412.06718 39.976852 20
100 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
100 1.1 -3633.2821 -3735.9436 412.06718 19.931021 20
200 2.2 -3633.7032 -3745.5364 412.06718 21.711641 20
300 3.2 -3633.3886 -3737.9656 412.06718 20.30289 20
400 4.3 -3633.276 -3743.2469 412.06718 21.350106 20
Loop time of 4.30212 on 4 procs for 400 steps with 2016 atoms
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)
Pair time (%) = 2.05799 (47.8366)
Neigh time (%) = 0.846571 (19.678)
Comm time (%) = 0.427249 (9.93112)
Outpt time (%) = 0.00156498 (0.0363769)
Other time (%) = 0.968749 (22.5179)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -57,39 +57,39 @@ Setting up run ...
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 1.5 -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
100 1.1 -3633.0184 -3737.5606 433.0597 20.296137 21.709743
200 2.3 -3630.978 -3736.759 437.07782 20.536657 21.889764
300 3.4 -3630.2807 -3738.4664 441.08703 21.003524 22.069386
400 4.6 -3628.7648 -3738.253 445.01494 21.256382 22.245365
500 5.7 -3628.6774 -3736.2098 448.44051 20.876689 22.398838
600 7.4 -3629.0146 -3738.7086 451.21751 21.296345 22.523254
700 8.6 -3629.4762 -3735.9701 453.6179 20.675069 22.630797
800 10 -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
1200 15 -3625.1174 -3735.9751 466.03 21.522261 23.186887
1300 16 -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
1600 19 -3619.2598 -3731.8302 477.03372 21.854767 23.679878
1700 20 -3617.6892 -3731.965 479.84714 22.185839 23.805926
1800 21 -3616.4338 -3730.6552 482.89708 22.175296 23.94257
1900 23 -3614.9486 -3731.4426 485.8722 22.616502 24.075862
2000 24 -3612.9578 -3730.0656 488.82273 22.735673 24.208052
2100 25 -3611.6636 -3730.1037 491.71943 22.994329 24.337831
2200 28 -3609.638 -3726.0041 494.55968 22.591684 24.465081
2300 30 -3607.7636 -3726.2043 497.44291 22.994443 24.594256
2400 31 -3606.1931 -3729.5114 500.355 23.9414 24.724724
2500 32 -3605.654 -3728.5288 502.92122 23.85529 24.839697
2600 34 -3604.6683 -3726.5822 505.03954 23.668739 24.934602
2700 35 -3603.4727 -3727.5047 507.08456 24.079967 25.026224
2800 36 -3601.3844 -3722.0574 509.55631 23.42783 25.136963
2900 37 -3599.1203 -3724.1692 512.37703 24.277383 25.263338
3000 38 -3597.4403 -3722.913 515.29334 24.359653 25.393995
3100 39 -3596.4637 -3721.0822 517.95476 24.193817 25.513233
3200 40 -3595.7063 -3720.5662 520.17135 24.240706 25.612541
3300 41 -3594.7208 -3723.5103 522.05786 25.003593 25.697061
3300 42 -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
@ -97,23 +97,23 @@ Step CPU TotEng PotEng AtC[1] Temp AtC[2]
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
4100 52 -3586.8667 -3716.2661 534.88978 25.121998 26.27196
4200 54 -3585.4841 -3715.0705 537.1895 25.158292 26.374993
4300 55 -3583.4751 -3715.4056 539.48252 25.613395 26.477725
4400 56 -3582.8059 -3716.1375 541.63579 25.885404 26.574196
4500 57 -3582.2104 -3717.0156 543.25614 26.171504 26.646792
4600 58 -3580.8062 -3712.9347 545.04092 25.65184 26.726754
4700 60 -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
Loop time of 63.0604 on 4 procs for 5000 steps with 2016 atoms
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)
Pair time (%) = 25.9957 (41.2235)
Neigh time (%) = 10.9554 (17.3729)
Comm time (%) = 7.17653 (11.3804)
Outpt time (%) = 0.074772 (0.118572)
Other time (%) = 18.858 (29.9046)
Nlocal: 504 ave 504 max 504 min
Histogram: 4 0 0 0 0 0 0 0 0 0

220
examples/USER/atc/thermal/bar1d_interpolate.screen
View File

@ -20,17 +20,17 @@ Setting up run ...
Memory usage per processor = 50.9732 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.6428 -2710.8793 412.06718 39.965279 20
100 0.88 -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 3.1 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 3.06855 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 2.1 -2575.3126 -2643.9904 412.06718 20 20
400 2.9 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 2.86634 on 4 procs for 400 steps with 1440 atoms
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)
Pair time (%) = 1.38492 (48.3165)
Neigh time (%) = 0.577389 (20.1438)
Comm time (%) = 0.179717 (6.26989)
Outpt time (%) = 0.00156289 (0.0545257)
Other time (%) = 0.722756 (25.2153)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -54,13 +54,13 @@ Memory usage per processor = 55.72 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
400 0 -2573.4199 -2642.0977 412.06718 20 20
500 0.86 -2573.5342 -2643.6832 433.11971 20.428433 21.712432
Loop time of 0.861384 on 4 procs for 100 steps with 1440 atoms
Loop time of 0.8603 on 4 procs for 100 steps with 1440 atoms
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)
Pair time (%) = 0.347589 (40.4033)
Neigh time (%) = 0.145465 (16.9087)
Comm time (%) = 0.0560172 (6.51136)
Outpt time (%) = 0.000413001 (0.0480066)
Other time (%) = 0.310815 (36.1287)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -84,113 +84,113 @@ Setting up run ...
Memory usage per processor = 55.72 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.5342 -2643.6832 433.11971 20.428433 21.712432
100 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 8.5 -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
100 0.86 -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 3.4 -2573.2822 -2641.2514 445.36751 19.793633 22.261161
500 4.3 -2572.8845 -2643.9862 447.90976 20.705853 22.375059
600 5.1 -2572.6755 -2641.3224 450.33699 19.990965 22.483804
700 5.9 -2572.2821 -2642.5297 452.633 20.457107 22.586671
800 6.8 -2571.8547 -2641.9891 454.79418 20.424169 22.683497
900 8.8 -2571.4933 -2642.7882 456.85387 20.762116 22.775775
1000 10 -2571.0496 -2643.7527 458.82574 21.172182 22.86412
1100 11 -2570.5809 -2641.69 460.75038 20.708018 22.950348
1200 12 -2570.1887 -2641.7751 462.58586 20.847009 23.032581
1300 13 -2569.6728 -2640.1746 464.33069 20.531153 23.110754
1400 14 -2569.1102 -2641.2988 465.97998 21.022351 23.184646
1500 15 -2568.6933 -2641.6758 467.72853 21.25356 23.262985
1600 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
1600 16 -2568.3126 -2639.4799 469.33389 20.724972 23.334908
1700 17 -2567.8917 -2641.4173 470.85034 21.411743 23.402849
1800 17 -2567.416 -2642.3747 472.3574 21.829085 23.470369
1900 18 -2567.0152 -2640.9335 473.92673 21.526078 23.540678
2000 19 -2566.5969 -2640.5435 475.40816 21.534312 23.607049
2100 20 -2566.1052 -2638.4679 476.80477 21.073068 23.66962
2200 21 -2565.5495 -2641.5032 478.14213 22.118844 23.729537
2300 22 -2565.1398 -2639.5956 479.53019 21.682594 23.791726
2400 22 -2564.732 -2637.9249 480.87877 21.314827 23.852145
2500 23 -2564.3944 -2638.6441 482.2304 21.622593 23.912701
2600 24 -2563.8222 -2641.7424 483.47432 22.691525 23.968431
2700 25 -2563.3329 -2639.2173 484.77559 22.098628 24.026731
2800 26 -2562.8806 -2636.6059 486.01573 21.469866 24.082292
2900 28 -2562.3465 -2638.8817 487.25366 22.288159 24.137755
3000 29 -2561.8757 -2635.0869 488.43148 21.320176 24.190523
3100 30 -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
3700 35 -2558.7086 -2636.2754 496.34541 22.588602 24.545086
3800 36 -2558.2562 -2636.6903 497.40496 22.841163 24.592556
3900 38 -2557.9356 -2635.0878 498.49911 22.467843 24.641576
4000 39 -2557.6063 -2635.2544 499.51434 22.612267 24.687061
4100 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
4300 44 -2556.6277 -2635.8313 502.53051 23.065232 24.822192
4400 45 -2556.3739 -2632.5904 503.57744 22.195375 24.869096
4500 46 -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
4900 52 -2554.6933 -2634.0013 508.23979 23.095678 25.07798
5000 53 -2554.4138 -2634.5914 509.20047 23.34888 25.121021
5100 54 -2554.0316 -2631.8029 510.10292 22.648143 25.161453
5200 55 -2553.7548 -2635.4247 511.03731 23.783481 25.203316
5300 56 -2553.3812 -2634.282 511.87478 23.559504 25.240836
5400 57 -2553.0678 -2632.9241 512.77374 23.255322 25.281111
5500 58 -2552.7082 -2634.3549 513.6816 23.776717 25.321786
5600 58 -2552.3171 -2634.1375 514.44071 23.827315 25.355796
5700 59 -2551.9607 -2631.5049 515.35773 23.164428 25.39688
5800 60 -2551.496 -2633.1155 516.19921 23.768789 25.43458
5900 61 -2551.2035 -2632.1116 517.07471 23.561628 25.473805
6000 62 -2550.7722 -2637.2148 517.87274 25.173338 25.509558
6100 64 -2550.3729 -2635.223 518.677 24.709601 25.545591
6200 65 -2550.0239 -2633.7077 519.50465 24.369948 25.582672
6300 65 -2549.7022 -2634.9153 520.32051 24.815296 25.619224
6400 66 -2549.2302 -2630.2767 521.18099 23.601923 25.657775
6500 67 -2548.7701 -2632.1853 521.991 24.291732 25.694065
6600 68 -2548.3382 -2629.8213 522.69988 23.729068 25.725825
6700 69 -2547.9544 -2634.3457 523.47285 25.158407 25.760456
6800 71 -2547.6099 -2632.3242 524.24129 24.670057 25.794884
6900 72 -2547.3857 -2630.1042 524.9806 24.088828 25.828006
7000 74 -2547.1211 -2631.9693 525.7776 24.70903 25.863714
7100 74 -2546.7539 -2631.6181 526.45984 24.713697 25.89428
7200 75 -2546.4777 -2629.7492 527.21059 24.249884 25.927915
7300 76 -2546.2406 -2629.7818 528.01912 24.32843 25.964139
7400 77 -2545.9694 -2632.4927 528.64586 25.196846 25.992218
7500 78 -2545.8619 -2630.0613 529.38653 24.520088 26.025402
7600 79 -2545.7138 -2632.8388 530.16874 25.372085 26.060447
7700 80 -2545.4529 -2628.921 530.86231 24.307131 26.09152
7800 82 -2545.166 -2629.3814 531.58154 24.524736 26.123743
7900 83 -2544.8001 -2625.4882 532.26268 23.497557 26.15426
8000 84 -2544.4118 -2628.3746 532.9236 24.451192 26.183871
8100 86 -2544.1166 -2629.2914 533.60356 24.804137 26.214334
8200 87 -2543.7942 -2627.1091 534.28788 24.262513 26.244994
8300 88 -2543.4804 -2630.0029 534.94382 25.196642 26.274381
8400 91 -2543.104 -2632.0263 535.55146 25.895456 26.301605
8500 92 -2542.7117 -2627.3589 536.21003 24.650511 26.33111
8600 93 -2542.3628 -2627.7464 536.92095 24.86496 26.362961
8700 94 -2542.0845 -2628.3592 537.58922 25.124445 26.392901
8800 95 -2541.7327 -2628.2907 538.11331 25.206956 26.416381
8900 96 -2541.5205 -2628.8127 538.78583 25.420763 26.446512
9000 97 -2541.4308 -2628.532 539.48656 25.36513 26.477906
9100 99 -2541.3427 -2624.8856 540.08761 24.328917 26.504834
9200 99 -2541.2405 -2626.8739 540.65481 24.937701 26.530246
9300 1e+02 -2541.1638 -2628.2134 541.35281 25.350118 26.561518
9400 1e+02 -2541.0394 -2629.2501 541.97029 25.688239 26.589183
9500 1e+02 -2540.8064 -2629.0064 542.46763 25.685128 26.611465
9600 1e+02 -2540.6384 -2628.7742 543.13578 25.666436 26.641399
9700 1e+02 -2540.3957 -2628.1981 543.7668 25.56933 26.669671
9800 1e+02 -2540.1324 -2627.8582 544.32985 25.547048 26.694896
9900 1.1e+02 -2539.8497 -2629.5669 544.90695 26.12696 26.720752
10000 1.1e+02 -2539.5955 -2628.0303 545.50615 25.753491 26.747597
Loop time of 106.688 on 4 procs for 10000 steps with 1440 atoms
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)
Pair time (%) = 36.7562 (34.4519)
Neigh time (%) = 15.6305 (14.6506)
Comm time (%) = 14.5129 (13.6031)
Outpt time (%) = 0.0941951 (0.08829)
Other time (%) = 39.6945 (37.2061)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

242
examples/USER/atc/thermal/bar1d_lumped.screen
View File

@ -73,17 +73,17 @@ Setting up run ...
Memory usage per processor = 50.9732 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.6428 -2710.8793 412.06718 39.965279 20
100 1.1 -2537.6764 -2606.3542 412.06718 20 20
200 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
100 0.79 -2537.6764 -2606.3542 412.06718 20 20
200 1.5 -2584.8754 -2653.5532 412.06718 20 20
300 2.3 -2575.3126 -2643.9904 412.06718 20 20
400 3 -2573.4199 -2642.0977 412.06718 20 20
Loop time of 3.03669 on 4 procs for 400 steps with 1440 atoms
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)
Pair time (%) = 1.44729 (47.66)
Neigh time (%) = 0.569864 (18.7659)
Comm time (%) = 0.355778 (11.716)
Outpt time (%) = 0.00160599 (0.0528861)
Other time (%) = 0.662157 (21.8052)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -124,23 +124,23 @@ Setting up run ...
Memory usage per processor = 55.72 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
400 0 -2573.4199 -2642.0977 412.06718 20 20
410 0.084 -2573.3989 -2643.8455 517.30661 20.515089 29.330348
410 0.082 -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
440 0.31 -2573.4569 -2646.2686 524.27182 21.203839 29.642406
450 0.39 -2573.4737 -2644.3159 526.53414 20.63027 29.743762
460 0.47 -2573.4879 -2643.0036 528.75499 20.243982 29.843261
470 0.54 -2573.4922 -2642.6172 530.94429 20.130226 29.941347
480 0.62 -2573.5022 -2642.5663 533.10876 20.112489 30.03832
490 0.7 -2573.5141 -2642.9253 535.25201 20.213567 30.134343
500 0.78 -2573.5321 -2643.6709 537.37935 20.425453 30.229652
Loop time of 0.77617 on 4 procs for 100 steps with 1440 atoms
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)
Pair time (%) = 0.347254 (44.7394)
Neigh time (%) = 0.142641 (18.3775)
Comm time (%) = 0.047758 (6.15304)
Outpt time (%) = 0.00385934 (0.497229)
Other time (%) = 0.234658 (30.2328)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -172,113 +172,113 @@ Setting up run ...
Memory usage per processor = 55.72 Mbytes
Step CPU TotEng PotEng AtC[1] Temp AtC[2]
0 0 -2573.5321 -2643.6709 537.37935 20.425453 30.229652
100 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
100 0.78 -2573.4714 -2644.6628 537.59712 20.731964 29.437439
200 1.5 -2573.5166 -2641.7664 537.63735 19.875333 28.850231
300 2.3 -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
600 4.6 -2571.6518 -2640.8182 538.12895 20.142273 27.652618
700 5.4 -2570.5731 -2641.7027 538.24696 20.713971 27.499382
800 6.2 -2569.3231 -2640.7761 538.33555 20.808172 27.374616
900 7 -2568.1073 -2641.2144 538.42259 21.289869 27.27217
1000 8.7 -2566.8774 -2641.7627 538.50252 21.807716 27.186491
1100 9.4 -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
1400 12 -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
2000 19 -2555.2491 -2634.8649 539.3077 23.185278 26.759119
2100 20 -2554.0813 -2632.5651 539.34324 22.855611 26.734792
2200 22 -2552.9667 -2635.7107 539.36679 24.096274 26.711802
2300 23 -2552.2327 -2633.1401 539.45717 23.561421 26.693468
2400 24 -2551.6044 -2632.5536 539.53752 23.573606 26.676165
2500 25 -2551.1734 -2631.6954 539.62757 23.449169 26.660623
2600 26 -2550.381 -2634.669 539.66971 24.545902 26.644129
2700 28 -2549.624 -2633.4682 539.75068 24.41666 26.630457
2800 29 -2548.8206 -2630.6519 539.80156 23.830481 26.616417
2900 31 -2547.8861 -2632.5638 539.88361 24.659393 26.604667
3000 31 -2547.084 -2627.427 539.9225 23.397054 26.5918
3100 32 -2546.394 -2629.4378 539.94648 24.183576 26.579016
3200 33 -2545.7683 -2629.3918 540.06149 24.352372 26.571
3300 34 -2545.2615 -2631.3813 540.12465 25.079335 26.5613
3400 35 -2544.6024 -2630.0895 540.12814 24.895105 26.549518
3500 35 -2543.9337 -2628.4156 540.13502 24.602369 26.53844
3600 36 -2543.3099 -2628.0721 540.25751 24.684014 26.533053
3700 37 -2542.6958 -2628.8619 540.25488 25.092829 26.522541
3800 38 -2542.218 -2630.3008 540.2971 25.651004 26.514488
3900 38 -2542.2329 -2626.6554 540.40242 24.585058 26.509685
4000 39 -2542.345 -2628.0992 540.4246 24.972878 26.501556
4100 40 -2542.444 -2628.9863 540.4438 25.202383 26.493668
4200 41 -2542.4625 -2630.9619 540.43077 25.772324 26.484689
4300 42 -2542.4932 -2628.6896 540.46659 25.101648 26.47823
4400 42 -2542.4649 -2626.3615 540.52486 24.431935 26.473089
4500 43 -2542.3848 -2629.9464 540.56942 25.49921 26.467627
4600 44 -2542.2156 -2630.1917 540.57345 25.619915 26.460625
4700 45 -2542.0968 -2628.4423 540.65789 25.145095 26.457485
4800 46 -2541.8766 -2630.6991 540.69403 25.866389 26.452428
4900 46 -2541.7652 -2628.337 540.65021 25.210979 26.444021
5000 47 -2541.667 -2627.5891 540.75066 25.021773 26.442299
5100 48 -2541.4455 -2626.9354 540.74526 24.895894 26.436045
5200 49 -2541.3524 -2626.9293 540.80011 24.92126 26.432691
5300 50 -2541.4921 -2627.9353 540.85481 25.173531 26.429523
5400 52 -2541.4091 -2627.4363 540.77756 25.052378 26.420627
5500 53 -2541.2364 -2627.0322 540.8409 24.985021 26.418205
5600 54 -2541.0146 -2626.1809 540.84749 24.801661 26.41341
5700 55 -2540.7658 -2626.3892 540.83392 24.934789 26.407875
5800 56 -2540.5557 -2625.5238 540.86784 24.74395 26.404623
5900 57 -2540.2613 -2628.8094 540.88157 25.7865 26.400618
6000 57 -2540.023 -2628.3564 540.89421 25.723987 26.39671
6100 58 -2539.7369 -2626.2678 540.8886 25.199056 26.392126
6200 59 -2539.4247 -2626.9787 540.88107 25.496996 26.387593
6300 60 -2539.2795 -2628.1038 540.94239 25.866954 26.386278
6400 61 -2539.2702 -2625.3721 540.99133 25.07412 26.384539
6500 61 -2539.0339 -2627.6649 541.01851 25.810661 26.381951
6600 62 -2538.7604 -2630.2595 540.93819 26.645879 26.37467
6700 63 -2538.5609 -2627.2764 541.00702 25.835243 26.374189
6800 64 -2538.4781 -2628.4908 541.04647 26.213023 26.372508
6900 65 -2538.3363 -2626.3948 541.0421 25.643922 26.368975
7000 66 -2538.1096 -2624.3062 541.07424 25.101732 26.367185
7100 67 -2538.1297 -2625.2825 541.13737 25.380157 26.366889
7200 68 -2537.9558 -2625.6952 541.11622 25.550998 26.362917
7300 69 -2537.7777 -2623.8467 541.12479 25.064554 26.360375
7400 71 -2537.691 -2626.362 541.12857 25.822305 26.357713
7500 72 -2537.6017 -2627.6258 541.11665 26.216328 26.354439
7600 74 -2537.5881 -2626.5336 541.09525 25.902252 26.350828
7700 75 -2537.4503 -2626.5011 541.10444 25.932897 26.348674
7800 76 -2537.4247 -2625.6606 541.16841 25.695575 26.349056
7900 77 -2537.221 -2626.6494 541.16553 26.042851 26.346524
8000 78 -2536.9786 -2624.3886 541.16948 25.455068 26.344375
8100 79 -2537.0091 -2626.1267 541.19675 25.952348 26.343346
8200 80 -2536.8966 -2626.9415 541.24047 26.222385 26.343126
8300 80 -2536.7301 -2627.422 541.17563 26.4108 26.338112
8400 81 -2536.5639 -2626.9772 541.22236 26.329686 26.338165
8500 82 -2536.2761 -2623.6142 541.20754 25.434125 26.335526
8600 83 -2536.1413 -2624.8573 541.2923 25.835401 26.337411
8700 85 -2535.8015 -2627.0616 541.217 26.576282 26.332188
8800 86 -2535.645 -2625.4677 541.22666 26.157671 26.33083
8900 87 -2535.5467 -2622.6362 541.21146 25.361737 26.328417
9000 88 -2535.5706 -2622.2805 541.23307 25.251184 26.32771
9100 89 -2535.6698 -2627.18 541.28442 26.649119 26.328389
9200 91 -2535.6724 -2623.9823 541.29366 25.717136 26.327233
9300 92 -2535.4543 -2624.9706 541.21196 26.06848 26.322051
9400 93 -2535.4415 -2625.439 541.31268 26.20861 26.325088
9500 94 -2535.4949 -2622.6035 541.29414 25.367306 26.322824
9600 95 -2535.6083 -2623.7154 541.32785 25.658066 26.322941
9700 96 -2535.569 -2624.6231 541.28832 25.933859 26.319815
9800 96 -2535.4348 -2624.787 541.27797 26.020648 26.318031
9900 97 -2535.3781 -2626.4373 541.30541 26.517775 26.317973
10000 98 -2535.4286 -2624.7326 541.30648 26.006646 26.316764
Loop time of 98.1594 on 4 procs for 10000 steps with 1440 atoms
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)
Pair time (%) = 36.7141 (37.4025)
Neigh time (%) = 15.5394 (15.8308)
Comm time (%) = 14.3532 (14.6223)
Outpt time (%) = 0.104827 (0.106793)
Other time (%) = 31.4479 (32.0376)
Nlocal: 360 ave 360 max 360 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -54,113 +54,113 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
0 0 38.154369 20
100 0.39788795 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
100 0.11462879 38.998362 20.402191
200 0.1845839 39.827109 20.797116
300 0.25418282 40.638112 21.183586
400 0.32369781 41.432837 21.562299
500 0.39167786 42.212497 21.933833
600 0.45936799 42.978107 22.298671
700 0.527143 43.730523 22.657222
800 0.59482288 44.470481 23.009836
900 0.66254878 45.198615 23.356816
1000 0.73093891 45.915477 23.698425
1100 0.80055094 46.621553 24.034893
1200 0.86860299 47.317274 24.366427
1300 0.93647599 48.003024 24.69321
1400 1.0045848 48.679146 25.015404
1500 1.0722778 49.345952 25.333159
1600 1.14007 50.003724 25.64661
1700 1.207752 50.652719 25.955877
1800 1.2754109 51.293174 26.261075
1900 1.3434579 51.925305 26.562306
2000 1.4118109 52.549313 26.859667
2100 1.4814198 53.165384 27.153245
2200 1.5510588 53.773691 27.443124
2300 1.6199038 54.374397 27.72938
2400 1.6877439 54.967653 28.012086
2500 1.7553878 55.553601 28.29131
2600 1.8230689 56.132378 28.567116
2700 1.8907149 56.70411 28.839565
2800 1.9583709 57.268918 29.108715
2900 2.0259929 57.826919 29.37462
3000 2.0940669 58.37822 29.637334
3100 2.1634998 58.922929 29.896906
3200 2.232724 59.461146 30.153384
3300 2.305177 59.992968 30.406815
3400 2.3744619 60.518488 30.657243
3500 2.447747 61.037798 30.90471
3600 2.5268888 61.550983 31.14926
3700 2.595861 62.058128 31.390932
3800 2.664855 62.559317 31.629765
3900 2.7341828 63.054627 31.865797
4000 2.803988 63.544138 32.099064
4100 2.8741689 64.027924 32.329605
4200 2.9436028 64.50606 32.557452
4300 3.0113389 64.978617 32.782641
4400 3.0791719 65.445666 33.005206
4500 3.1467938 65.907277 33.225178
4600 3.2145889 66.363516 33.442591
4700 3.2822988 66.814451 33.657477
4800 3.350215 67.260145 33.869865
4900 3.418087 67.700665 34.079787
5000 3.4861388 68.136071 34.287272
5100 3.5558589 68.566425 34.492351
5200 3.6254158 68.99179 34.695051
5300 3.6951809 69.412224 34.895401
5400 3.7646308 69.827786 35.09343
5500 3.8342359 70.238534 35.289165
5600 3.904511 70.644525 35.482634
5700 3.9738488 71.045816 35.673862
5800 4.043252 71.442462 35.862877
5900 4.1124709 71.834517 36.049704
6000 4.1823008 72.222037 36.23437
6100 4.2515349 72.605073 36.4169
6200 4.3209798 72.983679 36.597318
6300 4.3902938 73.357906 36.77565
6400 4.459739 73.727806 36.951919
6500 4.5290308 74.093429 37.12615
6600 4.5981529 74.454825 37.298367
6700 4.6673598 74.812042 37.468594
6800 4.7366168 75.165131 37.636852
6900 4.8059418 75.514139 37.803166
7000 4.8758919 75.859112 37.967557
7100 4.9459519 76.200099 38.130048
7200 5.0157299 76.537145 38.290662
7300 5.0852959 76.870297 38.44942
7400 5.1549008 77.199598 38.606343
7500 5.2244508 77.525095 38.761453
7600 5.2941248 77.84683 38.91477
7700 5.364023 78.164848 39.066317
7800 5.4336998 78.479192 39.216112
7900 5.5032659 78.789904 39.364176
8000 5.573447 79.097027 39.51053
8100 5.643106 79.400601 39.655193
8200 5.7110238 79.700668 39.798185
8300 5.7790339 79.997268 39.939525
8400 5.8469439 80.290442 40.079232
8500 5.9146979 80.580229 40.217325
8600 5.982461 80.866668 40.353823
8700 6.050133 81.149798 40.488744
8800 6.1176929 81.429658 40.622106
8900 6.1854048 81.706285 40.753928
9000 6.2535899 81.979716 40.884227
9100 6.3234138 82.249989 41.013021
9200 6.3926919 82.517139 41.140327
9300 6.4604199 82.781204 41.266162
9400 6.528173 83.042218 41.390544
9500 6.596005 83.300217 41.51349
9600 6.663847 83.555236 41.635014
9700 6.7315619 83.807309 41.755136
9800 6.7992108 84.056471 41.873869
9900 6.866823 84.302754 41.991231
10000 6.9349709 84.546192 42.107238
Loop time of 6.93531 on 4 procs for 10000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00620985 (0.0748106)
Outpt time (%) = 0.0488294 (0.588252)
Other time (%) = 8.24572 (99.3369)
Comm time (%) = 0.00582391 (0.0839748)
Outpt time (%) = 0.0374462 (0.539936)
Other time (%) = 6.89204 (99.3761)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -187,14 +187,14 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
10000 0 84.546192 42.107238
10001 0.00083208084 38.154369 20
Loop time of 0.00115949 on 4 procs for 1 steps with 0 atoms
10001 0.00071501732 38.154369 20
Loop time of 0.00103927 on 4 procs for 1 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 7.15256e-07 (0.0616871)
Outpt time (%) = 0.000325739 (28.0934)
Other time (%) = 0.000833035 (71.845)
Comm time (%) = 7.15256e-07 (0.0688231)
Outpt time (%) = 0.000323892 (31.1654)
Other time (%) = 0.00071466 (68.7658)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -229,113 +229,113 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2]
0 0 38.154369 20
100 0.074691057 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
100 0.076074839 38.293317 20.125706
200 0.1522069 38.432963 20.241114
300 0.22843981 38.57261 20.348568
400 0.30468678 38.712256 20.45016
500 0.38089895 38.851902 20.547358
600 0.45691895 38.991549 20.641205
700 0.53290701 39.131195 20.732446
800 0.60884285 39.270841 20.821625
900 0.68481588 39.410488 20.90914
1000 0.76182985 39.550134 20.99529
1100 0.83828998 39.68978 21.080301
1200 0.91473579 39.829426 21.164346
1300 0.99128985 39.969071 21.247561
1400 1.067837 40.108714 21.330051
1500 1.144305 40.248357 21.411904
1600 1.220814 40.387997 21.493188
1700 1.3460829 40.527634 21.57396
1800 1.4901478 40.667266 21.654269
1900 1.6355999 40.806892 21.734154
2000 1.7307289 40.946511 21.813649
2100 1.8862939 41.08612 21.892782
2200 1.962333 41.225716 21.971578
2300 2.0690398 41.365298 22.050059
2400 2.2077909 41.504861 22.128243
2500 2.3623838 41.644403 22.206146
2600 2.515028 41.78392 22.283782
2700 2.5907788 41.923408 22.361164
2800 2.6765089 42.062861 22.438302
2900 2.8341849 42.202276 22.515205
3000 2.9874878 42.341647 22.591883
3100 3.0990129 42.480969 22.668342
3200 3.264015 42.620236 22.744588
3300 3.380873 42.759443 22.820628
3400 3.4845309 42.898584 22.896465
3500 3.6312158 43.037652 22.972105
3600 3.7271318 43.176641 23.047551
3700 3.985971 43.315544 23.122806
3800 5.0941939 43.454355 23.197872
3900 5.1732399 43.593068 23.272753
4000 5.2487998 43.731674 23.347449
4100 5.324991 43.870169 23.421963
4200 5.401243 44.008544 23.496296
4300 5.4774609 44.146792 23.570449
4400 5.552043 44.284907 23.644422
4500 5.6262848 44.422882 23.718217
4600 5.7005498 44.56071 23.791833
4700 5.7747719 44.698385 23.865272
4800 5.848984 44.835898 23.938532
4900 5.9230728 44.973245 24.011614
5000 5.9977889 45.110417 24.084519
5100 6.0736229 45.247409 24.157245
5200 6.1493709 45.384214 24.229793
5300 6.2251818 45.520826 24.302161
5400 6.3005898 45.657238 24.37435
5500 6.3759918 45.793445 24.44636
5600 6.4513278 45.92944 24.518189
5700 6.5265918 46.065217 24.589837
5800 6.6019599 46.200772 24.661303
5900 6.677186 46.336097 24.732587
6000 6.7530448 46.471189 24.803688
6100 6.8270528 46.60604 24.874606
6200 6.9009979 46.740647 24.94534
6300 7.0231998 46.875004 25.015889
6400 7.1829929 47.009107 25.086252
6500 7.3444738 47.14295 25.156429
6600 7.5504129 47.276528 25.22642
6700 7.6255069 47.409838 25.296223
6800 7.7007158 47.542875 25.365838
6900 7.7758038 47.675634 25.435265
7000 7.8515868 47.808113 25.504502
7100 7.927228 47.940306 25.57355
7200 8.0028038 48.072209 25.642407
7300 8.0783899 48.20382 25.711073
7400 8.1538808 48.335135 25.779548
7500 8.229435 48.46615 25.847831
7600 8.305023 48.596861 25.915922
7700 8.3801959 48.727267 25.98382
7800 8.4552078 48.857363 26.051525
7900 8.5301738 48.987147 26.119036
8000 8.6058118 49.116615 26.186353
8100 8.6809649 49.245766 26.253475
8200 8.7561569 49.374597 26.320403
8300 8.831187 49.503104 26.387136
8400 8.9062328 49.631286 26.453674
8500 8.981437 49.759141 26.520016
8600 9.0564759 49.886666 26.586162
8700 9.1316409 50.013859 26.652112
8800 9.206903 50.140719 26.717866
8900 9.2820458 50.267243 26.783423
9000 9.3581579 50.393429 26.848784
9100 9.4342389 50.519276 26.913949
9200 9.510057 50.644783 26.978916
9300 9.5856919 50.769947 27.043687
9400 9.6612899 50.894768 27.10826
9500 9.7367978 51.019243 27.172637
9600 9.812305 51.143372 27.236816
9700 9.8879259 51.267153 27.300799
9800 9.963516 51.390586 27.364584
9900 10.039112 51.513669 27.428173
10000 10.11524 51.636401 27.491564
Loop time of 10.1156 on 4 procs for 10000 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00622296 (0.0677461)
Outpt time (%) = 0.0682393 (0.742885)
Other time (%) = 9.11125 (99.1894)
Comm time (%) = 0.00623894 (0.0616765)
Outpt time (%) = 0.0329583 (0.325817)
Other time (%) = 10.0764 (99.6125)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

12
examples/USER/atc/two_temperature/bar1d_ttm.screen
View File

@ -424,13 +424,13 @@ Step Temp E_pair E_mol TotEng Press
3980 27.430392 -6402.8753 0 -6120.378 -907.1389
3990 27.280815 -6400.7088 0 -6119.7519 -902.24647
4000 27.271626 -6399.937 0 -6119.0747 -900.07961
Loop time of 105.478 on 4 procs for 4000 steps with 3456 atoms
Loop time of 96.2912 on 4 procs for 4000 steps with 3456 atoms
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)
Pair time (%) = 36.8754 (38.2957)
Neigh time (%) = 15.6221 (16.2238)
Comm time (%) = 6.87021 (7.13482)
Outpt time (%) = 0.153298 (0.159203)
Other time (%) = 36.7702 (38.1865)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -30,7 +30,7 @@ boundary f f p
#write_restart cutout.rst
pair_style lj/cut 13.5
read_data cutout.data
read_data cutout.init
Reading data file ...
orthogonal box = (-43.24 -32.43 0) to (43.24 32.43 16.215)
2 by 2 by 1 MPI processor grid
@ -66,13 +66,13 @@ Step Temp E_pair E_mol TotEng Press
160 13.938224 -1802.0525 0 -1800.2382 -11790.033
180 12.23396 -1802.7 0 -1801.1076 -11276.872
200 11.42006 -1803.1286 0 -1801.6421 -10730.804
Loop time of 0.502778 on 4 procs for 200 steps with 1008 atoms
Loop time of 0.514382 on 4 procs for 200 steps with 1008 atoms
Pair time (%) = 0.237499 (47.2372)
Pair time (%) = 0.238952 (46.4543)
Neigh time (%) = 0 (0)
Comm time (%) = 0.253378 (50.3956)
Outpt time (%) = 0.000604033 (0.120139)
Other time (%) = 0.0112978 (2.24707)
Comm time (%) = 0.259618 (50.4718)
Outpt time (%) = 0.000905037 (0.175946)
Other time (%) = 0.0149068 (2.89801)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -131,13 +131,13 @@ Step Temp E_pair E_mol TotEng Press
960 5.061993 -1802.6395 0 -1801.9806 -9381.0823
980 7.6242849 -1802.9731 0 -1801.9807 -9319.9173
1000 10.04544 -1803.2677 0 -1801.9601 -9298.5324
Loop time of 2.04672 on 4 procs for 800 steps with 1008 atoms
Loop time of 2.07208 on 4 procs for 800 steps with 1008 atoms
Pair time (%) = 0.97197 (47.4891)
Pair time (%) = 0.973289 (46.9716)
Neigh time (%) = 0 (0)
Comm time (%) = 1.03118 (50.3822)
Outpt time (%) = 0.00185549 (0.0906569)
Other time (%) = 0.0417113 (2.03796)
Comm time (%) = 1.04691 (50.5246)
Outpt time (%) = 0.00283754 (0.136942)
Other time (%) = 0.0490429 (2.36684)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -207,23 +207,23 @@ Setting up run ...
Memory usage per processor = 52.1308 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
1000 0 7.5905384e-06 13.650794 1.7918648e-05 30
1020 0.33080316 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
1020 0.33889794 8.0867497e-06 14.386397 0.00011143616 168.06236
1040 0.67509794 8.2236256e-06 14.569133 0.00020569969 308.34605
1060 1.018688 7.9547417e-06 14.139358 0.00029996263 448.62886
1080 1.357929 7.47106e-06 13.387177 0.00039422497 588.91078
1100 1.6985869 6.9291851e-06 12.597525 0.00048848671 729.19182
1120 2.0350089 6.4666101e-06 11.970788 0.00058274785 869.47196
1140 2.379997 6.1269287e-06 11.536337 0.0006770084 1009.7512
1160 2.7185371 5.9463401e-06 11.304155 0.00077126834 1150.0296
1180 3.0583279 5.7757317e-06 11.035914 0.0008655277 1290.307
1200 3.3986571 5.6534832e-06 10.819941 0.00095978645 1430.5836
Loop time of 3.40151 on 4 procs for 200 steps with 1008 atoms
Pair time (%) = 0.373692 (11.4271)
Pair time (%) = 0.383495 (11.2742)
Neigh time (%) = 0 (0)
Comm time (%) = 0.390792 (11.9499)
Outpt time (%) = 0.0358569 (1.09646)
Other time (%) = 2.4699 (75.5265)
Comm time (%) = 0.410931 (12.0808)
Outpt time (%) = 0.0370863 (1.09029)
Other time (%) = 2.57 (75.5546)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2
@ -246,23 +246,23 @@ Setting up run ...
Memory usage per processor = 52.1308 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
1200 0 5.6534832e-06 10.819941 0.00095978645 1430.5836
1220 0.33050895 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
1220 0.33995414 5.6247016e-06 10.745001 0.0009597804 1430.5746
1240 0.6798811 5.6705058e-06 10.77004 0.00095977436 1430.5656
1260 1.0217681 5.9348763e-06 11.132668 0.00095976831 1430.5566
1280 1.3635101 6.3878919e-06 11.792006 0.00095976227 1430.5477
1300 1.701472 6.8588119e-06 12.489994 0.00095975623 1430.5387
1320 2.0435491 7.3682728e-06 13.289603 0.00095975019 1430.5297
1340 2.3805511 7.8680354e-06 14.125224 0.00095974416 1430.5207
1360 2.7158742 8.1759187e-06 14.694182 0.00095973813 1430.5117
1380 3.0575681 8.187909e-06 14.802618 0.0009597321 1430.5028
1400 3.3946111 7.7666161e-06 14.187723 0.00095972607 1430.4938
Loop time of 3.39733 on 4 procs for 200 steps with 1008 atoms
Pair time (%) = 0.370451 (11.3465)
Pair time (%) = 0.381928 (11.242)
Neigh time (%) = 0 (0)
Comm time (%) = 0.385387 (11.8039)
Outpt time (%) = 0.0357532 (1.09508)
Other time (%) = 2.47331 (75.7545)
Comm time (%) = 0.41063 (12.0869)
Outpt time (%) = 0.0367097 (1.08055)
Other time (%) = 2.56806 (75.5906)
Nlocal: 252 ave 504 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 2

12
examples/USER/atc/two_temperature/gaussianIC_ttm.screen
View File

@ -146,13 +146,13 @@ Step Temp PotEng AtC[2] AtC[4]
380 17.078663 -6501.3555 20.478377 21.401648
390 16.828211 -6498.6205 20.179895 21.393129
400 16.644766 -6496.5243 19.968603 21.3825
Loop time of 9.70202 on 4 procs for 400 steps with 3456 atoms
Loop time of 12.4544 on 4 procs for 400 steps with 3456 atoms
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)
Pair time (%) = 3.86317 (31.0185)
Neigh time (%) = 1.69422 (13.6034)
Comm time (%) = 1.2364 (9.92742)
Outpt time (%) = 0.0159944 (0.128423)
Other time (%) = 5.64463 (45.3223)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

2
examples/USER/atc/two_temperature/in.cutout
View File

@ -35,7 +35,7 @@ boundary f f p
#write_restart cutout.rst
pair_style lj/cut 13.5
read_data cutout.data
read_data cutout.init
group internal region FREE
group ghost subtract all internal

2
examples/USER/atc/two_temperature/in.uniform_exchange
View File

@ -18,7 +18,7 @@ lattice fcc 5.405 origin 0.25 0.25 0.25
pair_style lj/cut 13.5
read_data uniform_exchange_init.data
read_data uniform_exchange.init
region simRegion block -12 12 -3 3 -3 3
region feRegion block -12 12 -3 3 -3 3

2
examples/USER/atc/two_temperature/in.uniform_heating
View File

@ -7,7 +7,7 @@ boundary f p p
# 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)
pair_style lj/cut 13.5
read_data uniform_heating_init.data
read_data uniform_heating.init
lattice fcc 5.405 origin 0.25 0.25 0.25
region mdRegion block -8 8 -3 3 -3 3
region mdInternal block -6 6 -3 3 -3 3

144
examples/USER/atc/two_temperature/no_atoms.screen
View File

@ -54,33 +54,33 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
0 0 59.94586 20 1.7847722 21.567177
20 0.093083858 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
20 0.21672893 59.95972 20.00454 1.770575 21.52456
40 0.43919897 59.97247 20.008795 1.7578608 21.370605
60 0.53408194 59.983888 20.012606 1.7464745 21.232182
80 0.62097001 59.994113 20.016019 1.7362775 21.108216
100 0.70748687 60.00327 20.019076 1.7271457 20.997198
120 0.80425286 60.01147 20.021814 1.7189676 20.897776
140 0.89065695 60.018815 20.024266 1.7116438 20.808739
160 0.97753191 60.025391 20.026462 1.7050849 20.729002
180 1.0638988 60.031281 20.028429 1.6992111 20.657594
200 1.1503758 60.036556 20.030191 1.6939509 20.593644
220 1.29213 60.04128 20.031768 1.6892401 20.536374
240 2.5613449 60.045511 20.033181 1.6850213 20.485086
260 2.7046199 60.049299 20.034447 1.6812432 20.439154
280 2.7889409 60.052692 20.035581 1.6778597 20.398021
300 2.8733959 60.05573 20.036596 1.6748297 20.361184
320 2.9569099 60.058451 20.037506 1.6721161 20.328194
340 3.039948 60.060888 20.03832 1.6696859 20.298651
360 3.1222 60.063071 20.03905 1.6675096 20.272193
380 3.2058489 60.065025 20.039703 1.6655606 20.248499
400 3.286515 60.066775 20.040289 1.6638152 20.227279
Loop time of 3.28723 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000303209 (0.0175938)
Outpt time (%) = 0.0183306 (1.06364)
Other time (%) = 1.70475 (98.9188)
Comm time (%) = 0.000370324 (0.0112655)
Outpt time (%) = 0.0192412 (0.585331)
Other time (%) = 3.26761 (99.4034)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -113,33 +113,33 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
400 0 60.066775 20.040289 1.6638152 20.227279
420 0.095864058 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
420 0.094398975 60.074057 20.042563 1.7526734 21.206964
440 0.18896198 60.08642 20.046435 1.7697616 21.398727
460 0.2839601 60.099602 20.050578 1.7726213 21.43082
480 0.378968 60.112889 20.054768 1.7731138 21.436346
500 0.47374201 60.126162 20.058968 1.7732124 21.437452
520 0.56813097 60.139402 20.063168 1.7732452 21.437821
540 0.66245413 60.152606 20.067367 1.773267 21.438066
560 0.75669718 60.165773 20.071564 1.7732869 21.438289
580 0.85141897 60.178904 20.075757 1.7733063 21.438507
600 0.94680715 60.191997 20.079946 1.7733256 21.438723
620 1.041806 60.205055 20.084131 1.7733447 21.438937
640 1.136368 60.218075 20.08831 1.7733637 21.43915
660 1.2311029 60.23106 20.092484 1.7733825 21.439362
680 1.345823 60.244008 20.096653 1.7734013 21.439572
700 1.53423 60.256919 20.100815 1.7734199 21.439781
720 2.0052781 60.269795 20.10497 1.7734384 21.439989
740 2.0997751 60.282635 20.109119 1.7734568 21.440195
760 2.194618 60.295439 20.11326 1.7734751 21.4404
780 2.2894011 60.308207 20.117395 1.7734932 21.440604
800 2.384608 60.320939 20.121522 1.7735113 21.440807
Loop time of 2.38533 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.00028652 (0.0149475)
Outpt time (%) = 0.0183779 (0.958762)
Other time (%) = 1.89817 (99.0263)
Comm time (%) = 0.000333786 (0.0139933)
Outpt time (%) = 0.0292544 (1.22643)
Other time (%) = 2.35574 (98.7596)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -161,33 +161,33 @@ Setting up run ...
Memory usage per processor = 0.432198 Mbytes
Step CPU AtC[1] AtC[2] AtC[3] AtC[4]
800 0 60.320939 20.121522 1.7735113 21.440807
820 0.094342947 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
820 0.094553947 60.326208 20.123317 1.6666305 20.24139
840 0.18939185 60.326191 20.123452 1.6491438 20.045155
860 0.28435683 60.325301 20.123302 1.6462322 20.012481
880 0.37931991 60.324267 20.123096 1.6457454 20.007018
900 0.47424889 60.323212 20.122873 1.6456621 20.006083
920 0.56907797 60.322156 20.122641 1.6456459 20.005902
940 0.66369987 60.321102 20.122402 1.645641 20.005846
960 0.75868583 60.320051 20.122158 1.645638 20.005813
980 0.85378599 60.319003 20.121908 1.6456354 20.005783
1000 0.94844198 60.317957 20.121654 1.6456328 20.005754
1020 1.0428619 60.316914 20.121396 1.6456303 20.005726
1040 1.1369109 60.315874 20.121135 1.6456279 20.005699
1060 1.230839 60.314837 20.120871 1.6456255 20.005672
1080 1.324636 60.313803 20.120603 1.6456231 20.005645
1100 1.4191129 60.312771 20.120334 1.6456208 20.005619
1120 1.5130708 60.311742 20.120061 1.6456185 20.005593
1140 1.6070728 60.310716 20.119787 1.6456162 20.005568
1160 1.701164 60.309693 20.119511 1.645614 20.005543
1180 1.7951388 60.308673 20.119234 1.6456118 20.005519
1200 1.8894219 60.307655 20.118954 1.6456097 20.005495
Loop time of 1.89014 on 4 procs for 400 steps with 0 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000288725 (0.0151009)
Outpt time (%) = 0.0183105 (0.957682)
Other time (%) = 1.89337 (99.0272)
Comm time (%) = 0.000364244 (0.0192707)
Outpt time (%) = 0.0191811 (1.0148)
Other time (%) = 1.87059 (98.9659)
Nlocal: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0

36
examples/USER/atc/two_temperature/restart.screen
View File

@ -28,13 +28,13 @@ Step Temp E_pair E_mol TotEng Press
800 16.671491 -6503.8814 0 -6332.1868 -1228.9533
900 16.671491 -6505.846 0 -6334.1514 -1235.4657
1000 16.671491 -6504.4261 0 -6332.7314 -1231.2716
Loop time of 21.6885 on 4 procs for 1000 steps with 3456 atoms
Loop time of 23.4272 on 4 procs for 1000 steps with 3456 atoms
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)
Pair time (%) = 9.36357 (39.9688)
Neigh time (%) = 3.93938 (16.8154)
Comm time (%) = 2.73969 (11.6945)
Outpt time (%) = 0.0506954 (0.216396)
Other time (%) = 7.33384 (31.3049)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -76,13 +76,13 @@ Step Temp E_pair E_mol TotEng Press
1800 21.314998 -6465.4549 0 -6245.9382 -1104.9574
1900 21.353208 -6458.9075 0 -6238.9973 -1085.5335
2000 21.394021 -6453.327 0 -6232.9964 -1069.954
Loop time of 50.0521 on 4 procs for 2000 steps with 3456 atoms
Loop time of 49.0651 on 4 procs for 2000 steps with 3456 atoms
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)
Pair time (%) = 18.3817 (37.4639)
Neigh time (%) = 7.85155 (16.0023)
Comm time (%) = 3.80993 (7.76504)
Outpt time (%) = 0.00193298 (0.00393962)
Other time (%) = 19.02 (38.7648)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -137,13 +137,13 @@ Step Temp E_pair E_mol TotEng Press
1800 27.343301 -6410.2665 0 -6128.6661 -928.15556
1900 27.586019 -6407.6536 0 -6123.5535 -917.44798
2000 27.450662 -6401.9839 0 -6119.2778 -903.28749
Loop time of 52.4423 on 4 procs for 2000 steps with 3456 atoms
Loop time of 46.7856 on 4 procs for 2000 steps with 3456 atoms
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)
Pair time (%) = 17.9989 (38.471)
Neigh time (%) = 7.6469 (16.3446)
Comm time (%) = 2.80464 (5.99468)
Outpt time (%) = 0.00892645 (0.0190795)
Other time (%) = 18.3262 (39.1707)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

24
examples/USER/atc/two_temperature/uniform_exchange.screen
View File

@ -67,13 +67,13 @@ Step PotEng Temp AtC[2] AtC[4]
480 -6591.7933 19.843386 20 30
490 -6589.9573 19.837677 20 30
500 -6587.2689 19.832888 20 30
Loop time of 9.58745 on 4 procs for 500 steps with 3456 atoms
Loop time of 9.73246 on 4 procs for 500 steps with 3456 atoms
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)
Pair time (%) = 4.82022 (49.5273)
Neigh time (%) = 2.1062 (21.6409)
Comm time (%) = 0.575479 (5.91299)
Outpt time (%) = 0.00457436 (0.047001)
Other time (%) = 2.22599 (22.8718)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -595,13 +595,13 @@ Step PotEng Temp AtC[2] AtC[4]
5480 -6538.0259 25.322264 25.372916 25.302183
5490 -6538.1544 25.3361 25.386454 25.302798
5500 -6536.8742 25.212636 25.393996 25.303497
Loop time of 127.046 on 4 procs for 5000 steps with 3456 atoms
Loop time of 113.484 on 4 procs for 5000 steps with 3456 atoms
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)
Pair time (%) = 47.9073 (42.2152)
Neigh time (%) = 21.0072 (18.5112)
Comm time (%) = 4.75303 (4.18829)
Outpt time (%) = 0.0703849 (0.062022)
Other time (%) = 39.7458 (35.0233)
Nlocal: 864 ave 864 max 864 min
Histogram: 4 0 0 0 0 0 0 0 0 0

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

@ -5,7 +5,7 @@ boundary f p p
# 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)
pair_style lj/cut 13.5
read_data uniform_heating_init.data
read_data uniform_heating.init
Reading data file ...
orthogonal box = (-43.24 -16.215 -16.215) to (43.24 16.215 16.215)
4 by 1 by 1 MPI processor grid
@ -52,17 +52,17 @@ Setting up run ...
Memory usage per processor = 52.5067 Mbytes
Step CPU PotEng TotEng Temp AtC[1] AtC[2]
0 0 -4406.6687 -4200.7544 29.995658 206.60693 20
100 1.3325791 -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
100 2.8438239 -4258.7421 -4155.7253 15.006513 206.60693 20
200 4.753485 -4317.7651 -4214.7483 15.006513 206.60693 20
300 6.1143401 -4308.7092 -4205.6924 15.006513 206.60693 20
400 7.4910901 -4305.0489 -4202.0322 15.006513 206.60693 20
Loop time of 7.4914 on 4 procs for 400 steps with 2304 atoms
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)
Pair time (%) = 2.53297 (33.8117)
Neigh time (%) = 1.11307 (14.858)
Comm time (%) = 1.14751 (15.3177)
Outpt time (%) = 0.00149006 (0.0198902)
Other time (%) = 2.69636 (35.9928)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -101,23 +101,23 @@ Setting up run ...
Memory usage per processor = 54.7588 Mbytes
Step CPU PotEng TotEng Temp AtC[1] AtC[2]
0 0 -4305.0489 -4202.0322 15.006513 206.60693 20
100 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
100 1.5343108 -4284.0298 -4161.843 17.799025 245.0222 23.187441
200 3.0329528 -4271.7421 -4126.3033 21.186144 291.62707 27.054401
300 4.551013 -4252.1549 -4092.7431 23.221609 319.6337 29.378203
400 6.0637488 -4243.1541 -4066.5034 25.732803 354.18694 32.245198
500 7.588115 -4220.6621 -4038.0194 26.605675 366.20291 33.242203
600 9.1019678 -4216.5541 -4017.5256 28.992598 399.04557 35.967267
700 10.791688 -4214.2511 -3996.8158 31.673922 435.9421 39.028693
800 12.306653 -4198.8979 -3978.4057 32.119215 442.05328 39.535758
900 15.032845 -4186.3755 -3963.2872 32.4974 447.23922 39.966052
1000 16.660335 -4182.9374 -3949.4046 34.018855 468.17471 41.703139
Loop time of 16.6606 on 4 procs for 1000 steps with 2304 atoms
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)
Pair time (%) = 6.05064 (36.317)
Neigh time (%) = 2.53237 (15.1997)
Comm time (%) = 1.74134 (10.4518)
Outpt time (%) = 0.00644922 (0.0387094)
Other time (%) = 6.32982 (37.9927)
Nlocal: 576 ave 576 max 576 min
Histogram: 4 0 0 0 0 0 0 0 0 0