diff --git a/examples/USER/atc/cauchy_born/cb_biaxial.screen b/examples/USER/atc/cauchy_born/cb_biaxial.screen index 00b9e62ef3..44741b9b0a 100644 --- a/examples/USER/atc/cauchy_born/cb_biaxial.screen +++ b/examples/USER/atc/cauchy_born/cb_biaxial.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/cb_shear.screen b/examples/USER/atc/cauchy_born/cb_shear.screen index 81e6a7a8c4..10f9b75776 100644 --- a/examples/USER/atc/cauchy_born/cb_shear.screen +++ b/examples/USER/atc/cauchy_born/cb_shear.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain.screen b/examples/USER/atc/cauchy_born/cb_unistrain.screen index b190cc0480..14d89dd946 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain.screen @@ -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). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen b/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen index b84ee81335..0831442bef 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_eam.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen b/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen index b50a55d1fb..82b40bfc46 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_eam_linear.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen b/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen index 16b51063cb..64aa74fc4f 100644 --- a/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen +++ b/examples/USER/atc/cauchy_born/cb_unistrain_linear.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/cb_volumetric.screen b/examples/USER/atc/cauchy_born/cb_volumetric.screen index 63ecf289f7..f66aee8316 100644 --- a/examples/USER/atc/cauchy_born/cb_volumetric.screen +++ b/examples/USER/atc/cauchy_born/cb_volumetric.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/flying_cube.screen b/examples/USER/atc/cauchy_born/flying_cube.screen index 96ffeaa728..8fcde0f62a 100644 --- a/examples/USER/atc/cauchy_born/flying_cube.screen +++ b/examples/USER/atc/cauchy_born/flying_cube.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/ftcb_constV.screen b/examples/USER/atc/cauchy_born/ftcb_constV.screen index edbe138358..aebc5e73c6 100644 --- a/examples/USER/atc/cauchy_born/ftcb_constV.screen +++ b/examples/USER/atc/cauchy_born/ftcb_constV.screen @@ -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 diff --git a/examples/USER/atc/cauchy_born/in.ftcb_constV b/examples/USER/atc/cauchy_born/in.ftcb_constV index 7178c017b0..431fe15ddd 100644 --- a/examples/USER/atc/cauchy_born/in.ftcb_constV +++ b/examples/USER/atc/cauchy_born/in.ftcb_constV @@ -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 diff --git a/examples/USER/atc/cauchy_born/in.read_xref b/examples/USER/atc/cauchy_born/in.read_xref index aab6828ef0..5f4adbc1c1 100644 --- a/examples/USER/atc/cauchy_born/in.read_xref +++ b/examples/USER/atc/cauchy_born/in.read_xref @@ -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 diff --git a/examples/USER/atc/cauchy_born/read_xref.screen b/examples/USER/atc/cauchy_born/read_xref.screen index 01ac4ad395..da590f820c 100644 --- a/examples/USER/atc/cauchy_born/read_xref.screen +++ b/examples/USER/atc/cauchy_born/read_xref.screen @@ -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 diff --git a/examples/USER/atc/drift_diffusion/convective_pulse.screen b/examples/USER/atc/drift_diffusion/convective_pulse.screen index fb3682c615..8e7692c3bc 100644 --- a/examples/USER/atc/drift_diffusion/convective_pulse.screen +++ b/examples/USER/atc/drift_diffusion/convective_pulse.screen @@ -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 diff --git a/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen b/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen index b9f1577495..e6a1376a2d 100644 --- a/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen +++ b/examples/USER/atc/drift_diffusion/no_atoms_ddm.screen @@ -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 diff --git a/examples/USER/atc/drift_diffusion/null_material_ddm.screen b/examples/USER/atc/drift_diffusion/null_material_ddm.screen index dd0fa62eb4..81600585ec 100644 --- a/examples/USER/atc/drift_diffusion/null_material_ddm.screen +++ b/examples/USER/atc/drift_diffusion/null_material_ddm.screen @@ -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 diff --git a/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen b/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen index a87874930f..0b74d79620 100644 --- a/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen +++ b/examples/USER/atc/drift_diffusion/poisson1d_noatoms.screen @@ -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 diff --git a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen index caa7dfe064..7af1722be3 100644 --- a/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen +++ b/examples/USER/atc/drift_diffusion/schrodinger-poisson2d_Jconstraint.screen @@ -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 <<<< diff --git a/examples/USER/atc/elastic/bar1d.screen b/examples/USER/atc/elastic/bar1d.screen index 3afb3e8862..4eccfb2a31 100644 --- a/examples/USER/atc/elastic/bar1d.screen +++ b/examples/USER/atc/elastic/bar1d.screen @@ -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 diff --git a/examples/USER/atc/elastic/bar1d_damped.screen b/examples/USER/atc/elastic/bar1d_damped.screen index d996c41faa..c46aa97d5b 100644 --- a/examples/USER/atc/elastic/bar1d_damped.screen +++ b/examples/USER/atc/elastic/bar1d_damped.screen @@ -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 diff --git a/examples/USER/atc/elastic/bar1d_flux.screen b/examples/USER/atc/elastic/bar1d_flux.screen index c6710b7f41..f7ca470049 100644 --- a/examples/USER/atc/elastic/bar1d_flux.screen +++ b/examples/USER/atc/elastic/bar1d_flux.screen @@ -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 diff --git a/examples/USER/atc/elastic/bar1d_frac_step.screen b/examples/USER/atc/elastic/bar1d_frac_step.screen index 22d10649d8..f1b10913e4 100644 --- a/examples/USER/atc/elastic/bar1d_frac_step.screen +++ b/examples/USER/atc/elastic/bar1d_frac_step.screen @@ -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 diff --git a/examples/USER/atc/elastic/bar1d_ghost_flux.screen b/examples/USER/atc/elastic/bar1d_ghost_flux.screen index 2b1149c923..c1494e5d5b 100644 --- a/examples/USER/atc/elastic/bar1d_ghost_flux.screen +++ b/examples/USER/atc/elastic/bar1d_ghost_flux.screen @@ -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 diff --git a/examples/USER/atc/elastic/bar1d_thermo_elastic.screen b/examples/USER/atc/elastic/bar1d_thermo_elastic.screen index 1d64e52b53..950c5cbf66 100644 --- a/examples/USER/atc/elastic/bar1d_thermo_elastic.screen +++ b/examples/USER/atc/elastic/bar1d_thermo_elastic.screen @@ -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 diff --git a/examples/USER/atc/elastic/cnt_electrostatic.screen b/examples/USER/atc/elastic/cnt_electrostatic.screen index 745ae0ddbc..41cad05e6c 100644 --- a/examples/USER/atc/elastic/cnt_electrostatic.screen +++ b/examples/USER/atc/elastic/cnt_electrostatic.screen @@ -7,7 +7,7 @@ Lattice spacing in x,y,z = 3.6 3.6 3.6 pair_style tersoff boundary s s f -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 @@ -190,1013 +190,1013 @@ Setting up run ... Memory usage per processor = 53.947 Mbytes Step CPU TotEng KinEng 0 0 -7315.3918 4.2386027e-06 - 1 0.052476883 -7315.3918 8.3975109e-06 - 2 0.081619978 -7315.3918 1.4120368e-05 - 3 0.12056088 -7315.3918 2.1378868e-05 - 4 0.15457582 -7315.3918 3.0172501e-05 - 5 0.17366695 -7315.3918 4.0500585e-05 - 6 0.19266486 -7315.3918 5.2362272e-05 - 7 0.21173096 -7315.3918 6.5756548e-05 - 8 0.23075199 -7315.3918 8.0682245e-05 - 9 0.24963689 -7315.3918 9.713804e-05 - 10 0.2768569 -7315.3918 0.00011512246 - 11 0.29579592 -7315.3918 0.00013463391 - 12 0.31464887 -7315.3918 0.00015567063 - 13 0.33353496 -7315.3918 0.00017823074 - 14 0.35241199 -7315.3918 0.00020231225 - 15 0.371279 -7315.3918 0.00022791303 - 16 0.3901968 -7315.3918 0.00025503085 - 17 0.40919089 -7315.3918 0.00028366338 - 18 0.42810178 -7315.3918 0.00031380817 - 19 0.44700289 -7315.3918 0.0003454627 - 20 0.47405195 -7315.3918 0.00037862437 - 21 0.49306488 -7315.3918 0.0004132905 - 22 0.51192498 -7315.3918 0.00044945835 - 23 0.53109884 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0.21922015 + 933 22.958401 -7315.3557 0.21932011 + 934 22.97745 -7315.3557 0.21941906 + 935 22.996396 -7315.3556 0.21951699 + 936 23.015405 -7315.3556 0.2196139 + 937 23.034402 -7315.3555 0.21970979 + 938 23.053339 -7315.3554 0.21980465 + 939 23.072266 -7315.3554 0.21989848 + 940 23.099467 -7315.3553 0.21999128 + 941 23.118571 -7315.3553 0.22008304 + 942 23.137523 -7315.3552 0.22017376 + 943 23.15656 -7315.3551 0.22026344 + 944 23.175508 -7315.3551 0.22035207 + 945 23.194497 -7315.355 0.22043965 + 946 23.213415 -7315.355 0.22052618 + 947 23.232392 -7315.3549 0.22061165 + 948 23.251373 -7315.3548 0.22069606 + 949 23.27029 -7315.3548 0.22077941 + 950 23.315457 -7315.3547 0.2208617 + 951 23.334682 -7315.3547 0.22094292 + 952 23.353754 -7315.3546 0.22102306 + 953 23.372738 -7315.3545 0.22110214 + 954 23.391794 -7315.3545 0.22118014 + 955 23.410845 -7315.3544 0.22125706 + 956 23.42988 -7315.3544 0.2213329 + 957 23.448902 -7315.3543 0.22140765 + 958 23.467916 -7315.3542 0.22148132 + 959 23.486961 -7315.3542 0.22155391 + 960 23.514023 -7315.3541 0.2216254 + 961 23.53319 -7315.3541 0.2216958 + 962 23.552086 -7315.354 0.2217651 + 963 23.571065 -7315.3539 0.22183331 + 964 23.590191 -7315.3539 0.22190042 + 965 23.609111 -7315.3538 0.22196643 + 966 23.628086 -7315.3538 0.22203133 + 967 23.647105 -7315.3537 0.22209513 + 968 23.666107 -7315.3536 0.22215783 + 969 23.684965 -7315.3536 0.22221941 + 970 23.712121 -7315.3535 0.22227989 + 971 23.731273 -7315.3535 0.22233925 + 972 23.750234 -7315.3534 0.2223975 + 973 23.769266 -7315.3533 0.22245464 + 974 23.788275 -7315.3533 0.22251066 + 975 23.807203 -7315.3532 0.22256556 + 976 23.826134 -7315.3532 0.22261935 + 977 23.845127 -7315.3531 0.22267201 + 978 23.864064 -7315.353 0.22272356 + 979 23.883086 -7315.353 0.22277398 + 980 23.910146 -7315.3529 0.22282328 + 981 23.929154 -7315.3529 0.22287146 + 982 23.948174 -7315.3528 0.22291852 + 983 23.967167 -7315.3527 0.22296445 + 984 23.986128 -7315.3527 0.22300925 + 985 24.005073 -7315.3526 0.22305293 + 986 24.02404 -7315.3526 0.22309548 + 987 24.042941 -7315.3525 0.2231369 + 988 24.062126 -7315.3524 0.2231772 + 989 24.08107 -7315.3524 0.22321637 + 990 24.108119 -7315.3523 0.22325442 + 991 24.127117 -7315.3523 0.22329133 + 992 24.146066 -7315.3522 0.22332712 + 993 24.165012 -7315.3521 0.22336179 + 994 24.183945 -7315.3521 0.22339532 + 995 24.202926 -7315.352 0.22342773 + 996 24.221816 -7315.352 0.22345901 + 997 24.240845 -7315.3519 0.22348916 + 998 24.259821 -7315.3518 0.22351819 + 999 24.278741 -7315.3518 0.22354609 + 1000 24.323935 -7315.3517 0.22357286 +Loop time of 24.324 on 4 procs for 1000 steps with 1008 atoms -Pair time (%) = 3.17852 (13.5025) -Neigh time (%) = 0.161479 (0.685971) -Comm time (%) = 0.363868 (1.54573) -Outpt time (%) = 0.774343 (3.28945) -Other time (%) = 19.062 (80.9763) +Pair time (%) = 3.25439 (13.3794) +Neigh time (%) = 0.175156 (0.720095) +Comm time (%) = 0.4894 (2.01201) +Outpt time (%) = 0.558627 (2.29661) +Other time (%) = 19.8464 (81.5919) Nlocal: 252 ave 256 max 248 min Histogram: 1 0 0 0 0 2 0 0 0 1 diff --git a/examples/USER/atc/elastic/cnt_electrostatic2.screen b/examples/USER/atc/elastic/cnt_electrostatic2.screen index 5bfa727c04..71a544443f 100644 --- a/examples/USER/atc/elastic/cnt_electrostatic2.screen +++ b/examples/USER/atc/elastic/cnt_electrostatic2.screen @@ -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 diff --git a/examples/USER/atc/elastic/cnt_fixed_charge.screen b/examples/USER/atc/elastic/cnt_fixed_charge.screen index 6416b20902..25f5ca6fbd 100644 --- a/examples/USER/atc/elastic/cnt_fixed_charge.screen +++ b/examples/USER/atc/elastic/cnt_fixed_charge.screen @@ -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 diff --git a/examples/USER/atc/elastic/eam_energy.screen b/examples/USER/atc/elastic/eam_energy.screen index 55bd96e95a..0d4176d782 100644 --- a/examples/USER/atc/elastic/eam_energy.screen +++ b/examples/USER/atc/elastic/eam_energy.screen @@ -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 diff --git a/examples/USER/atc/elastic/electron_density.screen b/examples/USER/atc/elastic/electron_density.screen index 5d70c2f4b8..2f39bfb976 100644 --- a/examples/USER/atc/elastic/electron_density.screen +++ b/examples/USER/atc/elastic/electron_density.screen @@ -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 diff --git a/examples/USER/atc/elastic/electrostatic_bending.screen b/examples/USER/atc/elastic/electrostatic_bending.screen index e57a150d4c..4ed582fcfa 100644 --- a/examples/USER/atc/elastic/electrostatic_bending.screen +++ b/examples/USER/atc/elastic/electrostatic_bending.screen @@ -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 diff --git a/examples/USER/atc/elastic/electrostatic_bending_dos.screen b/examples/USER/atc/elastic/electrostatic_bending_dos.screen index 53faa12c58..0a1b1ba35d 100644 --- a/examples/USER/atc/elastic/electrostatic_bending_dos.screen +++ b/examples/USER/atc/elastic/electrostatic_bending_dos.screen @@ -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 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} # << 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} # << 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 ${EI}" +>> V -1.956829856057104778e-06 0 F 1.714269351471564562e-11 9.3715035731634088734e-12 u 0.0003179654813720844686 -0.0011954718283959664404 Q 0 EI 2.0990157905492896479e-31 + + next i +jump SELF loop_i diff --git a/examples/USER/atc/elastic/in.cnt_electrostatic b/examples/USER/atc/elastic/in.cnt_electrostatic index 2c313bad23..ee4847c1a5 100644 --- a/examples/USER/atc/elastic/in.cnt_electrostatic +++ b/examples/USER/atc/elastic/in.cnt_electrostatic @@ -9,7 +9,7 @@ lattice diamond 3.6 pair_style tersoff boundary s s f -read_data tube_8_4.data +read_data tube_8_4.init # PARAMETERS----------------------------- variable L equal zhi-zlo diff --git a/examples/USER/atc/elastic/in.cnt_fixed_charge b/examples/USER/atc/elastic/in.cnt_fixed_charge index 76e3340d68..99e2d54adc 100644 --- a/examples/USER/atc/elastic/in.cnt_fixed_charge +++ b/examples/USER/atc/elastic/in.cnt_fixed_charge @@ -6,7 +6,7 @@ dielectric 1. variable type string "_charge" boundary s s f # read in CNT -read_data cnt_9_0_100${type}.data +read_data cnt_9_0_100${type}.init lattice diamond 3.6 # NOTE ??? pair_style airebo 3.0 pair_coeff * * ./CH.airebo C diff --git a/examples/USER/atc/elastic/in.electrostatic_bending b/examples/USER/atc/elastic/in.electrostatic_bending index 686e7778a7..da4f03fc72 100644 --- a/examples/USER/atc/elastic/in.electrostatic_bending +++ b/examples/USER/atc/elastic/in.electrostatic_bending @@ -7,7 +7,7 @@ variable type string "_charge" boundary s s f # read in CNT -read_data cnt_9_0_100${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 diff --git a/examples/USER/atc/elastic/no_atoms.screen b/examples/USER/atc/elastic/no_atoms.screen index 77c41b1b66..facb105ad2 100644 --- a/examples/USER/atc/elastic/no_atoms.screen +++ b/examples/USER/atc/elastic/no_atoms.screen @@ -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 diff --git a/examples/USER/atc/elastic/no_atoms_cb.screen b/examples/USER/atc/elastic/no_atoms_cb.screen index 92103269e6..3c24a3b7fa 100644 --- a/examples/USER/atc/elastic/no_atoms_cb.screen +++ b/examples/USER/atc/elastic/no_atoms_cb.screen @@ -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 diff --git a/examples/USER/atc/elastic/no_atoms_cb_linear.screen b/examples/USER/atc/elastic/no_atoms_cb_linear.screen index 582b8dafde..f40b68e97e 100644 --- a/examples/USER/atc/elastic/no_atoms_cb_linear.screen +++ b/examples/USER/atc/elastic/no_atoms_cb_linear.screen @@ -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 diff --git a/examples/USER/atc/fluids/bar1d_fluids.screen b/examples/USER/atc/fluids/bar1d_fluids.screen index 7c34d05738..1d50515eba 100644 --- a/examples/USER/atc/fluids/bar1d_fluids.screen +++ b/examples/USER/atc/fluids/bar1d_fluids.screen @@ -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). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/fluids/conducting_interface.screen b/examples/USER/atc/fluids/conducting_interface.screen index d250c6961e..04b7d097aa 100644 --- a/examples/USER/atc/fluids/conducting_interface.screen +++ b/examples/USER/atc/fluids/conducting_interface.screen @@ -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) diff --git a/examples/USER/atc/fluids/dielectric_interface.screen b/examples/USER/atc/fluids/dielectric_interface.screen index 5840130687..43f5dd05d6 100644 --- a/examples/USER/atc/fluids/dielectric_interface.screen +++ b/examples/USER/atc/fluids/dielectric_interface.screen @@ -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) diff --git a/examples/USER/atc/fluids/double_layer.screen b/examples/USER/atc/fluids/double_layer.screen index 552d138272..d1a7624c1b 100644 --- a/examples/USER/atc/fluids/double_layer.screen +++ b/examples/USER/atc/fluids/double_layer.screen @@ -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 diff --git a/examples/USER/atc/fluids/liquid_electrostatic.screen b/examples/USER/atc/fluids/liquid_electrostatic.screen index cd4a0d6355..dc8a7f9cd3 100644 --- a/examples/USER/atc/fluids/liquid_electrostatic.screen +++ b/examples/USER/atc/fluids/liquid_electrostatic.screen @@ -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 diff --git a/examples/USER/atc/fluids/opp_force.screen b/examples/USER/atc/fluids/opp_force.screen index be04390b96..809bfc9635 100644 --- a/examples/USER/atc/fluids/opp_force.screen +++ b/examples/USER/atc/fluids/opp_force.screen @@ -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 diff --git a/examples/USER/atc/fluids/poisson.screen b/examples/USER/atc/fluids/poisson.screen index 6f87c83248..79ff77e681 100644 --- a/examples/USER/atc/fluids/poisson.screen +++ b/examples/USER/atc/fluids/poisson.screen @@ -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 diff --git a/examples/USER/atc/fluids/shear_flow.screen b/examples/USER/atc/fluids/shear_flow.screen index dc3e6b0e4a..56934ab2cb 100644 --- a/examples/USER/atc/fluids/shear_flow.screen +++ b/examples/USER/atc/fluids/shear_flow.screen @@ -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 diff --git a/examples/USER/atc/fluids/shear_no_atoms.screen b/examples/USER/atc/fluids/shear_no_atoms.screen index 20061acc02..d9aab8518f 100644 --- a/examples/USER/atc/fluids/shear_no_atoms.screen +++ b/examples/USER/atc/fluids/shear_no_atoms.screen @@ -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 diff --git a/examples/USER/atc/hardy/consistency.screen b/examples/USER/atc/hardy/consistency.screen index 89b76aefe8..a2ff4a2103 100644 --- a/examples/USER/atc/hardy/consistency.screen +++ b/examples/USER/atc/hardy/consistency.screen @@ -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 diff --git a/examples/USER/atc/hardy/eam_kernel_convergence.screen b/examples/USER/atc/hardy/eam_kernel_convergence.screen index 006b4f5be6..c7b30600ce 100644 --- a/examples/USER/atc/hardy/eam_kernel_convergence.screen +++ b/examples/USER/atc/hardy/eam_kernel_convergence.screen @@ -69,13 +69,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 0 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.033035 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0338617 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00650418 (19.6887) +Pair time (%) = 0.00658727 (19.4534) Neigh time (%) = 0 (0) -Comm time (%) = 0.00039655 (1.20039) -Outpt time (%) = 0.000133812 (0.405062) -Other time (%) = 0.0260005 (78.7058) +Comm time (%) = 0.000329375 (0.972708) +Outpt time (%) = 0.000126719 (0.374227) +Other time (%) = 0.0268183 (79.1996) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -109,13 +109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 1 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0392294 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0398963 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00644267 (16.4231) +Pair time (%) = 0.00652945 (16.3661) Neigh time (%) = 0 (0) -Comm time (%) = 0.000404775 (1.03182) -Outpt time (%) = 0.000334024 (0.851465) -Other time (%) = 0.0320479 (81.6937) +Comm time (%) = 0.00029403 (0.736985) +Outpt time (%) = 0.000323296 (0.81034) +Other time (%) = 0.0327495 (82.0866) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -149,13 +149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 2 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0384309 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0434536 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00651246 (16.9459) +Pair time (%) = 0.00682646 (15.7098) Neigh time (%) = 0 (0) -Comm time (%) = 0.000358164 (0.931969) -Outpt time (%) = 0.000287235 (0.747405) -Other time (%) = 0.0312731 (81.3747) +Comm time (%) = 0.000430584 (0.990904) +Outpt time (%) = 0.000283182 (0.651687) +Other time (%) = 0.0359134 (82.6477) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -189,13 +189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 3 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0369787 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.038184 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00647753 (17.5169) +Pair time (%) = 0.00651747 (17.0686) Neigh time (%) = 0 (0) -Comm time (%) = 0.000436544 (1.18053) -Outpt time (%) = 0.000283301 (0.766119) -Other time (%) = 0.0297813 (80.5364) +Comm time (%) = 0.000326097 (0.854015) +Outpt time (%) = 0.000294507 (0.771283) +Other time (%) = 0.0310459 (81.3061) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -229,13 +229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 4 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0393946 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0412313 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00651276 (16.5321) +Pair time (%) = 0.00660747 (16.0254) Neigh time (%) = 0 (0) -Comm time (%) = 0.000539005 (1.36822) -Outpt time (%) = 0.000285983 (0.725945) -Other time (%) = 0.0320569 (81.3737) +Comm time (%) = 0.000349224 (0.846987) +Outpt time (%) = 0.00026983 (0.654431) +Other time (%) = 0.0340047 (82.4732) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -269,13 +269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 5 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.037346 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0389882 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0064882 (17.3732) +Pair time (%) = 0.00653827 (16.7699) Neigh time (%) = 0 (0) -Comm time (%) = 0.00043124 (1.15471) -Outpt time (%) = 0.000279486 (0.74837) -Other time (%) = 0.0301471 (80.7237) +Comm time (%) = 0.000418603 (1.07367) +Outpt time (%) = 0.000274241 (0.703394) +Other time (%) = 0.0317571 (81.4531) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -309,13 +309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 6 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0372508 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0403033 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00648546 (17.4103) +Pair time (%) = 0.0066486 (16.4964) Neigh time (%) = 0 (0) -Comm time (%) = 0.000456989 (1.22679) -Outpt time (%) = 0.000291228 (0.781805) -Other time (%) = 0.0300171 (80.5811) +Comm time (%) = 0.000374973 (0.930376) +Outpt time (%) = 0.000280023 (0.694787) +Other time (%) = 0.0329998 (81.8784) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -349,13 +349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 7 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.120404 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0410671 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0264624 (21.9781) +Pair time (%) = 0.00660706 (16.0884) Neigh time (%) = 0 (0) -Comm time (%) = 0.0135617 (11.2636) -Outpt time (%) = 0.0042749 (3.55048) -Other time (%) = 0.0761046 (63.2079) +Comm time (%) = 0.000345647 (0.841664) +Outpt time (%) = 0.000281274 (0.684914) +Other time (%) = 0.0338331 (82.385) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -389,13 +389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 8 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.273495 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0418425 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0864977 (31.6268) +Pair time (%) = 0.00659102 (15.752) Neigh time (%) = 0 (0) -Comm time (%) = 0.11316 (41.3756) -Outpt time (%) = 0.00028652 (0.104762) -Other time (%) = 0.0735507 (26.8928) +Comm time (%) = 0.000368834 (0.88148) +Outpt time (%) = 0.00028801 (0.688318) +Other time (%) = 0.0345947 (82.6782) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -429,13 +429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 9 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0394507 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0426893 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00646698 (16.3926) +Pair time (%) = 0.00656801 (15.3856) Neigh time (%) = 0 (0) -Comm time (%) = 0.000455558 (1.15475) -Outpt time (%) = 0.000291586 (0.739115) -Other time (%) = 0.0322366 (81.7136) +Comm time (%) = 0.000290334 (0.68011) +Outpt time (%) = 0.000287414 (0.673268) +Other time (%) = 0.0355436 (83.261) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -469,13 +469,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 10 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0371261 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0426888 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00652719 (17.5811) +Pair time (%) = 0.00673401 (15.7747) Neigh time (%) = 0 (0) -Comm time (%) = 0.000438929 (1.18227) -Outpt time (%) = 0.000287414 (0.774156) -Other time (%) = 0.0298725 (80.4624) +Comm time (%) = 0.000406623 (0.952529) +Outpt time (%) = 0.000305176 (0.714885) +Other time (%) = 0.035243 (82.5579) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -509,13 +509,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 11 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0374072 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.04178 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00652391 (17.4403) +Pair time (%) = 0.0066402 (15.8932) Neigh time (%) = 0 (0) -Comm time (%) = 0.000443697 (1.18613) -Outpt time (%) = 0.000281215 (0.751767) -Other time (%) = 0.0301583 (80.6218) +Comm time (%) = 0.000387311 (0.927025) +Outpt time (%) = 0.000242233 (0.579783) +Other time (%) = 0.0345103 (82.5999) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -549,13 +549,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 12 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0368505 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0418883 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0064677 (17.5512) +Pair time (%) = 0.00658649 (15.7239) Neigh time (%) = 0 (0) -Comm time (%) = 0.000371039 (1.00688) -Outpt time (%) = 0.000283182 (0.768462) -Other time (%) = 0.0297285 (80.6735) +Comm time (%) = 0.000350296 (0.836263) +Outpt time (%) = 0.000288785 (0.689416) +Other time (%) = 0.0346627 (82.7504) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -589,13 +589,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 13 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0370417 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0417997 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00647908 (17.4913) +Pair time (%) = 0.00670308 (16.0362) Neigh time (%) = 0 (0) -Comm time (%) = 0.000379324 (1.02405) -Outpt time (%) = 0.00026685 (0.720404) -Other time (%) = 0.0299165 (80.7642) +Comm time (%) = 0.000439227 (1.05079) +Outpt time (%) = 0.000301778 (0.721962) +Other time (%) = 0.0343556 (82.1911) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -629,13 +629,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 14 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0373898 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0386043 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00645733 (17.2703) +Pair time (%) = 0.00649977 (16.8369) Neigh time (%) = 0 (0) -Comm time (%) = 0.000376701 (1.0075) -Outpt time (%) = 0.000305176 (0.816202) -Other time (%) = 0.0302505 (80.906) +Comm time (%) = 0.00030303 (0.784965) +Outpt time (%) = 0.000292242 (0.757019) +Other time (%) = 0.0315092 (81.6211) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -669,13 +669,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 15 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0384287 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0382803 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00648546 (16.8766) +Pair time (%) = 0.00653923 (17.0825) Neigh time (%) = 0 (0) -Comm time (%) = 0.000369966 (0.962733) -Outpt time (%) = 0.000295699 (0.769473) -Other time (%) = 0.0312776 (81.3912) +Comm time (%) = 0.000338376 (0.883942) +Outpt time (%) = 0.000275731 (0.720295) +Other time (%) = 0.031127 (81.3133) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -709,13 +709,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 16 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0371521 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0405357 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00647396 (17.4256) +Pair time (%) = 0.00652909 (16.107) Neigh time (%) = 0 (0) -Comm time (%) = 0.000393748 (1.05983) -Outpt time (%) = 0.000291646 (0.785005) -Other time (%) = 0.0299927 (80.7296) +Comm time (%) = 0.000303447 (0.748593) +Outpt time (%) = 0.000270188 (0.666543) +Other time (%) = 0.033433 (82.4778) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -749,13 +749,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 17 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0386119 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0387359 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00645721 (16.7234) +Pair time (%) = 0.00655466 (16.9214) Neigh time (%) = 0 (0) -Comm time (%) = 0.000380099 (0.984409) -Outpt time (%) = 0.000285566 (0.73958) -Other time (%) = 0.031489 (81.5526) +Comm time (%) = 0.00031209 (0.805686) +Outpt time (%) = 0.000289977 (0.748599) +Other time (%) = 0.0315792 (81.5243) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -789,13 +789,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 18 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.186472 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0389367 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0751666 (40.3099) +Pair time (%) = 0.00667852 (17.1523) Neigh time (%) = 0 (0) -Comm time (%) = 0.038013 (20.3854) -Outpt time (%) = 0.00339681 (1.82162) -Other time (%) = 0.0698953 (37.4831) +Comm time (%) = 0.000544727 (1.39901) +Outpt time (%) = 0.000285685 (0.733717) +Other time (%) = 0.0314277 (80.715) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -829,13 +829,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 19 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.037857 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0387275 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00646615 (17.0805) +Pair time (%) = 0.00656396 (16.9491) Neigh time (%) = 0 (0) -Comm time (%) = 0.000383317 (1.01254) -Outpt time (%) = 0.000252604 (0.66726) -Other time (%) = 0.0307549 (81.2397) +Comm time (%) = 0.000304163 (0.785391) +Outpt time (%) = 0.000274718 (0.709361) +Other time (%) = 0.0315847 (81.5562) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -869,13 +869,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 20 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0382027 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.038821 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00654542 (17.1334) +Pair time (%) = 0.0065465 (16.8633) Neigh time (%) = 0 (0) -Comm time (%) = 0.000404716 (1.05939) -Outpt time (%) = 0.000296235 (0.77543) -Other time (%) = 0.0309563 (81.0318) +Comm time (%) = 0.000304103 (0.783347) +Outpt time (%) = 0.000264227 (0.68063) +Other time (%) = 0.0317062 (81.6727) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -909,13 +909,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 21 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0389788 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0398384 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0065403 (16.7791) +Pair time (%) = 0.00668848 (16.789) Neigh time (%) = 0 (0) -Comm time (%) = 0.000404239 (1.03707) -Outpt time (%) = 0.000325084 (0.834001) -Other time (%) = 0.0317092 (81.3498) +Comm time (%) = 0.000385761 (0.968316) +Outpt time (%) = 0.000268698 (0.67447) +Other time (%) = 0.0324954 (81.5682) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -949,13 +949,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 22 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0405288 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0394207 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00649828 (16.0337) +Pair time (%) = 0.00665104 (16.8719) Neigh time (%) = 0 (0) -Comm time (%) = 0.000369489 (0.911671) -Outpt time (%) = 0.000311732 (0.769163) -Other time (%) = 0.0333493 (82.2854) +Comm time (%) = 0.00035125 (0.891029) +Outpt time (%) = 0.000268996 (0.682371) +Other time (%) = 0.0321494 (81.5547) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -989,13 +989,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 23 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0378535 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0395174 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00653696 (17.2691) +Pair time (%) = 0.00665152 (16.8319) Neigh time (%) = 0 (0) -Comm time (%) = 0.000383198 (1.01232) -Outpt time (%) = 0.00030303 (0.800534) -Other time (%) = 0.0306303 (80.918) +Comm time (%) = 0.000356615 (0.902424) +Outpt time (%) = 0.000263393 (0.666524) +Other time (%) = 0.0322459 (81.5992) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1029,13 +1029,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 24 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0379782 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0397322 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00654668 (17.238) +Pair time (%) = 0.00659353 (16.5949) Neigh time (%) = 0 (0) -Comm time (%) = 0.000364423 (0.959559) -Outpt time (%) = 0.000307202 (0.808892) -Other time (%) = 0.0307599 (80.9936) +Comm time (%) = 0.000339389 (0.854191) +Outpt time (%) = 0.000262976 (0.66187) +Other time (%) = 0.0325363 (81.889) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1069,13 +1069,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 25 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0379718 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.111939 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00648707 (17.0839) +Pair time (%) = 0.0134461 (12.0119) Neigh time (%) = 0 (0) -Comm time (%) = 0.000367403 (0.967568) -Outpt time (%) = 0.000303447 (0.799139) -Other time (%) = 0.0308139 (81.1494) +Comm time (%) = 0.000354886 (0.317034) +Outpt time (%) = 0.000305414 (0.272839) +Other time (%) = 0.097833 (87.3982) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1109,13 +1109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 26 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0380117 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.206876 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00650251 (17.1066) +Pair time (%) = 0.0435705 (21.0611) Neigh time (%) = 0 (0) -Comm time (%) = 0.00037688 (0.991484) -Outpt time (%) = 0.000311494 (0.819468) -Other time (%) = 0.0308208 (81.0825) +Comm time (%) = 0.033856 (16.3653) +Outpt time (%) = 0.0447462 (21.6294) +Other time (%) = 0.0847037 (40.9441) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1149,13 +1149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 27 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0388156 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0430522 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00649077 (16.7221) +Pair time (%) = 0.00650507 (15.1097) Neigh time (%) = 0 (0) -Comm time (%) = 0.000387251 (0.997671) -Outpt time (%) = 0.000288785 (0.743992) -Other time (%) = 0.0316488 (81.5363) +Comm time (%) = 0.000359178 (0.834284) +Outpt time (%) = 0.000274062 (0.636581) +Other time (%) = 0.0359139 (83.4194) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1189,13 +1189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 28 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0383511 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0414705 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00650549 (16.963) +Pair time (%) = 0.00663102 (15.9897) Neigh time (%) = 0 (0) -Comm time (%) = 0.000413597 (1.07845) -Outpt time (%) = 0.000302076 (0.787661) -Other time (%) = 0.0311299 (81.1709) +Comm time (%) = 0.000393033 (0.947741) +Outpt time (%) = 0.000272989 (0.658273) +Other time (%) = 0.0341735 (82.4043) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1229,13 +1229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 29 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0388775 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0393592 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00645369 (16.6001) +Pair time (%) = 0.00645375 (16.3971) Neigh time (%) = 0 (0) -Comm time (%) = 0.000415444 (1.0686) -Outpt time (%) = 0.000338078 (0.869597) -Other time (%) = 0.0316703 (81.4617) +Comm time (%) = 0.000314772 (0.799743) +Outpt time (%) = 0.000276029 (0.701309) +Other time (%) = 0.0323146 (82.1019) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1269,13 +1269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 30 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0392246 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.044405 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00650924 (16.5948) +Pair time (%) = 0.0065068 (14.6533) Neigh time (%) = 0 (0) -Comm time (%) = 0.000398636 (1.01629) -Outpt time (%) = 0.00028348 (0.72271) -Other time (%) = 0.0320332 (81.6662) +Comm time (%) = 0.000327408 (0.737323) +Outpt time (%) = 0.00028348 (0.638396) +Other time (%) = 0.0372873 (83.971) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1309,13 +1309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 31 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.041373 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0390289 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00652206 (15.764) +Pair time (%) = 0.00645083 (16.5284) Neigh time (%) = 0 (0) -Comm time (%) = 0.000427663 (1.03368) -Outpt time (%) = 0.000317514 (0.767442) -Other time (%) = 0.0341058 (82.4348) +Comm time (%) = 0.000381649 (0.977862) +Outpt time (%) = 0.000258267 (0.661733) +Other time (%) = 0.0319381 (81.8321) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1349,13 +1349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 32 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0391045 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0418122 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00647622 (16.5613) +Pair time (%) = 0.00650525 (15.5583) Neigh time (%) = 0 (0) -Comm time (%) = 0.00040257 (1.02947) -Outpt time (%) = 0.000288963 (0.738952) -Other time (%) = 0.0319367 (81.6702) +Comm time (%) = 0.000423193 (1.01213) +Outpt time (%) = 0.000305593 (0.730871) +Other time (%) = 0.0345781 (82.6987) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1389,13 +1389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 33 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.039366 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0400538 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00648183 (16.4655) +Pair time (%) = 0.00641435 (16.0143) Neigh time (%) = 0 (0) -Comm time (%) = 0.00038296 (0.972819) -Outpt time (%) = 0.000316799 (0.804752) -Other time (%) = 0.0321844 (81.7569) +Comm time (%) = 0.000323594 (0.807897) +Outpt time (%) = 0.000261962 (0.654026) +Other time (%) = 0.0330539 (82.5238) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1429,13 +1429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 34 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0398639 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.07349 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00655723 (16.449) +Pair time (%) = 0.00642896 (8.74807) Neigh time (%) = 0 (0) -Comm time (%) = 0.000386298 (0.969042) -Outpt time (%) = 0.000287056 (0.72009) -Other time (%) = 0.0326333 (81.8618) +Comm time (%) = 0.000332296 (0.452165) +Outpt time (%) = 0.00028801 (0.391903) +Other time (%) = 0.0664408 (90.4079) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1469,13 +1469,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 35 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0398003 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.171404 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00647628 (16.2719) +Pair time (%) = 0.00722402 (4.21463) Neigh time (%) = 0 (0) -Comm time (%) = 0.00038147 (0.958458) -Outpt time (%) = 0.000287831 (0.723187) -Other time (%) = 0.0326548 (82.0464) +Comm time (%) = 0.000359118 (0.209516) +Outpt time (%) = 0.0592887 (34.5901) +Other time (%) = 0.104532 (60.9857) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1509,13 +1509,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 36 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0403428 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.040343 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00645649 (16.0041) +Pair time (%) = 0.00647974 (16.0616) Neigh time (%) = 0 (0) -Comm time (%) = 0.000403762 (1.00083) -Outpt time (%) = 0.000293553 (0.727646) -Other time (%) = 0.033189 (82.2674) +Comm time (%) = 0.00041002 (1.01634) +Outpt time (%) = 0.000281453 (0.697651) +Other time (%) = 0.0331718 (82.2244) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1549,13 +1549,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 37 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0401198 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0424638 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00653249 (16.2824) +Pair time (%) = 0.00721222 (16.9844) Neigh time (%) = 0 (0) -Comm time (%) = 0.00039041 (0.973111) -Outpt time (%) = 0.000307977 (0.767643) -Other time (%) = 0.0328889 (81.9768) +Comm time (%) = 0.000363827 (0.856793) +Outpt time (%) = 0.000295639 (0.696215) +Other time (%) = 0.0345921 (81.4626) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1589,13 +1589,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 38 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0405351 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0429849 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00647205 (15.9665) +Pair time (%) = 0.00650793 (15.14) Neigh time (%) = 0 (0) -Comm time (%) = 0.000407696 (1.00578) -Outpt time (%) = 0.000314474 (0.775807) -Other time (%) = 0.0333409 (82.2519) +Comm time (%) = 0.000347674 (0.808828) +Outpt time (%) = 0.000306427 (0.712872) +Other time (%) = 0.0358229 (83.3383) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1629,13 +1629,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 39 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0404704 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0447185 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00648749 (16.0302) +Pair time (%) = 0.00721151 (16.1264) Neigh time (%) = 0 (0) -Comm time (%) = 0.000388265 (0.95938) -Outpt time (%) = 0.000284553 (0.703113) -Other time (%) = 0.0333101 (82.3073) +Comm time (%) = 0.000379205 (0.847982) +Outpt time (%) = 0.000267446 (0.598066) +Other time (%) = 0.0368603 (82.4275) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1669,13 +1669,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 40 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0425766 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.070131 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662249 (15.5543) +Pair time (%) = 0.00653946 (9.32464) Neigh time (%) = 0 (0) -Comm time (%) = 0.000389457 (0.914721) -Outpt time (%) = 0.000304043 (0.71411) -Other time (%) = 0.0352606 (82.8168) +Comm time (%) = 0.000375032 (0.53476) +Outpt time (%) = 0.000293732 (0.418833) +Other time (%) = 0.0629228 (89.7218) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1709,13 +1709,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 41 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0414016 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0411173 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00649077 (15.6776) +Pair time (%) = 0.00654477 (15.9173) Neigh time (%) = 0 (0) -Comm time (%) = 0.000381052 (0.920381) -Outpt time (%) = 0.00030756 (0.742869) -Other time (%) = 0.0342222 (82.6592) +Comm time (%) = 0.000344872 (0.838753) +Outpt time (%) = 0.000257492 (0.626238) +Other time (%) = 0.0339702 (82.6177) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1749,13 +1749,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 42 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0421495 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0439093 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0065133 (15.4529) +Pair time (%) = 0.00650525 (14.8152) Neigh time (%) = 0 (0) -Comm time (%) = 0.000412405 (0.978433) -Outpt time (%) = 0.000315487 (0.748496) -Other time (%) = 0.0349083 (82.8202) +Comm time (%) = 0.000367939 (0.837954) +Outpt time (%) = 0.000262678 (0.598229) +Other time (%) = 0.0367734 (83.7486) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1789,13 +1789,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 43 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0428472 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0605759 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00656044 (15.3113) +Pair time (%) = 0.0064854 (10.7062) Neigh time (%) = 0 (0) -Comm time (%) = 0.000398517 (0.930089) -Outpt time (%) = 0.000325501 (0.759679) -Other time (%) = 0.0355627 (82.999) +Comm time (%) = 0.000371933 (0.613995) +Outpt time (%) = 0.000287533 (0.474665) +Other time (%) = 0.053431 (88.2051) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1829,13 +1829,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 44 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0420851 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0721787 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0066309 (15.7559) +Pair time (%) = 0.0167922 (23.2648) Neigh time (%) = 0 (0) -Comm time (%) = 0.000450253 (1.06987) -Outpt time (%) = 0.000315428 (0.749501) -Other time (%) = 0.0346885 (82.4247) +Comm time (%) = 0.000396013 (0.548657) +Outpt time (%) = 0.000329971 (0.457159) +Other time (%) = 0.0546605 (75.7294) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1869,13 +1869,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 45 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0420685 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.081367 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00649852 (15.4475) +Pair time (%) = 0.00909626 (11.1793) Neigh time (%) = 0 (0) -Comm time (%) = 0.000382423 (0.90905) -Outpt time (%) = 0.000275671 (0.655292) -Other time (%) = 0.0349119 (82.9882) +Comm time (%) = 0.00795734 (9.77957) +Outpt time (%) = 0.000289023 (0.355209) +Other time (%) = 0.0640243 (78.6859) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1909,13 +1909,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 46 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0450137 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0834319 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00665849 (14.7922) +Pair time (%) = 0.00905305 (10.8508) Neigh time (%) = 0 (0) -Comm time (%) = 0.000468254 (1.04025) -Outpt time (%) = 0.000276983 (0.61533) -Other time (%) = 0.0376099 (83.5523) +Comm time (%) = 0.00798821 (9.57453) +Outpt time (%) = 0.000308812 (0.370136) +Other time (%) = 0.0660818 (79.2045) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1949,13 +1949,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 47 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0446415 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0426139 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0066427 (14.8801) +Pair time (%) = 0.00649977 (15.2527) Neigh time (%) = 0 (0) -Comm time (%) = 0.000487983 (1.09312) -Outpt time (%) = 0.000266016 (0.595893) -Other time (%) = 0.0372448 (83.4309) +Comm time (%) = 0.000415862 (0.975882) +Outpt time (%) = 0.000270486 (0.634736) +Other time (%) = 0.0354278 (83.1367) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -1989,13 +1989,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 48 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0425613 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0451124 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0065003 (15.2728) +Pair time (%) = 0.00646377 (14.3281) Neigh time (%) = 0 (0) -Comm time (%) = 0.000373781 (0.878218) -Outpt time (%) = 0.000287056 (0.674453) -Other time (%) = 0.0354002 (83.1745) +Comm time (%) = 0.000353336 (0.783235) +Outpt time (%) = 0.000273228 (0.605659) +Other time (%) = 0.0380221 (84.283) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2029,13 +2029,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 49 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.042306 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0450261 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00660574 (15.6142) +Pair time (%) = 0.00661677 (14.6954) Neigh time (%) = 0 (0) -Comm time (%) = 0.000434875 (1.02793) -Outpt time (%) = 0.000267565 (0.632452) -Other time (%) = 0.0349978 (82.7254) +Comm time (%) = 0.000526309 (1.1689) +Outpt time (%) = 0.000300229 (0.666788) +Other time (%) = 0.0375828 (83.4689) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2069,13 +2069,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 50 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.042854 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0433707 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00650024 (15.1683) +Pair time (%) = 0.00651532 (15.0224) Neigh time (%) = 0 (0) -Comm time (%) = 0.000383735 (0.895446) -Outpt time (%) = 0.00028801 (0.672072) -Other time (%) = 0.035682 (83.2641) +Comm time (%) = 0.000367761 (0.847947) +Outpt time (%) = 0.000262976 (0.606344) +Other time (%) = 0.0362247 (83.5233) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2109,13 +2109,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 51 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0434695 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0478561 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00649798 (14.9484) +Pair time (%) = 0.0066365 (13.8676) Neigh time (%) = 0 (0) -Comm time (%) = 0.000384271 (0.884002) -Outpt time (%) = 0.00029546 (0.679696) -Other time (%) = 0.0362918 (83.4879) +Comm time (%) = 0.000538766 (1.12581) +Outpt time (%) = 0.000268519 (0.561097) +Other time (%) = 0.0404123 (84.4455) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2149,13 +2149,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 52 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0440991 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0428844 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00655478 (14.8638) +Pair time (%) = 0.00642854 (14.9904) Neigh time (%) = 0 (0) -Comm time (%) = 0.00037545 (0.851377) -Outpt time (%) = 0.000291467 (0.660936) -Other time (%) = 0.0368774 (83.6239) +Comm time (%) = 0.000372946 (0.869655) +Outpt time (%) = 0.000282764 (0.659364) +Other time (%) = 0.0358002 (83.4806) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2189,13 +2189,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 53 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0451357 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0440788 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00653124 (14.4702) +Pair time (%) = 0.00651109 (14.7715) Neigh time (%) = 0 (0) -Comm time (%) = 0.000422835 (0.93681) -Outpt time (%) = 0.000314355 (0.696467) -Other time (%) = 0.0378672 (83.8965) +Comm time (%) = 0.000311553 (0.706811) +Outpt time (%) = 0.000302494 (0.686257) +Other time (%) = 0.0369536 (83.8354) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2229,13 +2229,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 54 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0437731 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0443053 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00654078 (14.9425) +Pair time (%) = 0.00648791 (14.6436) Neigh time (%) = 0 (0) -Comm time (%) = 0.000398755 (0.91096) -Outpt time (%) = 0.000291765 (0.66654) -Other time (%) = 0.0365418 (83.48) +Comm time (%) = 0.000303209 (0.684362) +Outpt time (%) = 0.00028652 (0.646693) +Other time (%) = 0.0372277 (84.0253) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2269,13 +2269,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 55 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0435703 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0461755 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00649369 (14.9039) +Pair time (%) = 0.00653476 (14.152) Neigh time (%) = 0 (0) -Comm time (%) = 0.000383556 (0.880315) -Outpt time (%) = 0.000293911 (0.674566) -Other time (%) = 0.0363991 (83.5412) +Comm time (%) = 0.00033623 (0.728157) +Outpt time (%) = 0.000268519 (0.581518) +Other time (%) = 0.039036 (84.5383) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2309,13 +2309,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 56 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0463326 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0444994 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00662327 (14.2951) +Pair time (%) = 0.00649595 (14.5978) Neigh time (%) = 0 (0) -Comm time (%) = 0.00039655 (0.855876) -Outpt time (%) = 0.000284076 (0.613123) -Other time (%) = 0.0390287 (84.236) +Comm time (%) = 0.000290632 (0.653115) +Outpt time (%) = 0.000268936 (0.604359) +Other time (%) = 0.0374439 (84.1447) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2349,13 +2349,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 57 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.048007 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0446481 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.0065155 (13.572) +Pair time (%) = 0.00643623 (14.4155) Neigh time (%) = 0 (0) -Comm time (%) = 0.000366092 (0.76258) -Outpt time (%) = 0.000288963 (0.601919) -Other time (%) = 0.0408365 (85.0635) +Comm time (%) = 0.000285089 (0.638524) +Outpt time (%) = 0.00026381 (0.590865) +Other time (%) = 0.037663 (84.3552) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2389,13 +2389,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 58 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0455515 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0449379 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00648105 (14.228) +Pair time (%) = 0.00641769 (14.2812) Neigh time (%) = 0 (0) -Comm time (%) = 0.0003708 (0.814024) -Outpt time (%) = 0.000300467 (0.65962) -Other time (%) = 0.0383992 (84.2984) +Comm time (%) = 0.000318587 (0.708949) +Outpt time (%) = 0.000283837 (0.631621) +Other time (%) = 0.0379178 (84.3782) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 @@ -2429,13 +2429,13 @@ Memory usage per processor = 18.2282 Mbytes Step KinEng PotEng Pxx Pyy Pzz Pxy 59 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 60 0 -27164.16 0.0224632 0.0224632 0.0224632 -3.0464385e-13 -Loop time of 0.0462273 on 4 procs for 1 steps with 6912 atoms +Loop time of 0.0520825 on 4 procs for 1 steps with 6912 atoms -Pair time (%) = 0.00654 (14.1475) +Pair time (%) = 0.00667721 (12.8204) Neigh time (%) = 0 (0) -Comm time (%) = 0.000392854 (0.849831) -Outpt time (%) = 0.000321984 (0.696524) -Other time (%) = 0.0389725 (84.3062) +Comm time (%) = 0.000441253 (0.847219) +Outpt time (%) = 0.000291407 (0.55951) +Other time (%) = 0.0446727 (85.7728) Nlocal: 1728 ave 1728 max 1728 min Histogram: 4 0 0 0 0 0 0 0 0 0 diff --git a/examples/USER/atc/hardy/eam_unistrain_cell.screen b/examples/USER/atc/hardy/eam_unistrain_cell.screen index 6281077b68..11382ab23f 100644 --- a/examples/USER/atc/hardy/eam_unistrain_cell.screen +++ b/examples/USER/atc/hardy/eam_unistrain_cell.screen @@ -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 diff --git a/examples/USER/atc/hardy/eam_unistrain_mesh.screen b/examples/USER/atc/hardy/eam_unistrain_mesh.screen index b8282fcc2f..4b6474faf0 100644 --- a/examples/USER/atc/hardy/eam_unistrain_mesh.screen +++ b/examples/USER/atc/hardy/eam_unistrain_mesh.screen @@ -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 diff --git a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen index dcd124df00..099cc97a25 100644 --- a/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen +++ b/examples/USER/atc/hardy/eam_unistrain_qcylinder.screen @@ -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 diff --git a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen index e0db751d22..46b472efda 100644 --- a/examples/USER/atc/hardy/eam_unistrain_qsphere.screen +++ b/examples/USER/atc/hardy/eam_unistrain_qsphere.screen @@ -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 diff --git a/examples/USER/atc/hardy/eam_unistrain_step.screen b/examples/USER/atc/hardy/eam_unistrain_step.screen index d1a5c1c184..d4694ad9c5 100644 --- a/examples/USER/atc/hardy/eam_unistrain_step.screen +++ b/examples/USER/atc/hardy/eam_unistrain_step.screen @@ -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 diff --git a/examples/USER/atc/hardy/eam_volume_stretch.screen b/examples/USER/atc/hardy/eam_volume_stretch.screen index 8341a8975e..1e15ad3e69 100644 --- a/examples/USER/atc/hardy/eam_volume_stretch.screen +++ b/examples/USER/atc/hardy/eam_volume_stretch.screen @@ -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 diff --git a/examples/USER/atc/hardy/eshelby_static.screen b/examples/USER/atc/hardy/eshelby_static.screen index 74d5faca18..177570f198 100644 --- a/examples/USER/atc/hardy/eshelby_static.screen +++ b/examples/USER/atc/hardy/eshelby_static.screen @@ -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 diff --git a/examples/USER/atc/hardy/in.nvt b/examples/USER/atc/hardy/in.nvt index 6fca4b7325..d335cb55dd 100644 --- a/examples/USER/atc/hardy/in.nvt +++ b/examples/USER/atc/hardy/in.nvt @@ -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 diff --git a/examples/USER/atc/hardy/nvt.screen b/examples/USER/atc/hardy/nvt.screen index d6d9392b91..ad5dae445e 100644 --- a/examples/USER/atc/hardy/nvt.screen +++ b/examples/USER/atc/hardy/nvt.screen @@ -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 diff --git a/examples/USER/atc/mesh/gaussianIC1d_hex.screen b/examples/USER/atc/mesh/gaussianIC1d_hex.screen index 2805ce5558..baefa8a64b 100644 --- a/examples/USER/atc/mesh/gaussianIC1d_hex.screen +++ b/examples/USER/atc/mesh/gaussianIC1d_hex.screen @@ -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 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex.screen b/examples/USER/atc/mesh/gaussianIC2d_hex.screen index 8e81dbb480..51fe6ab3d7 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex.screen @@ -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 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen index 1a36f415c0..0cf57904ad 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex20_uniform.screen @@ -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 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen index 399bb0ef1e..c07aa68f44 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex27_uniform.screen @@ -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 diff --git a/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen b/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen index ffdb324cb6..9ad4e30d42 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_hex_uniform.screen @@ -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). -------------------------------------------------------------------------- diff --git a/examples/USER/atc/mesh/gaussianIC2d_tet.screen b/examples/USER/atc/mesh/gaussianIC2d_tet.screen index 4bb31c900b..7e0d7700a4 100644 --- a/examples/USER/atc/mesh/gaussianIC2d_tet.screen +++ b/examples/USER/atc/mesh/gaussianIC2d_tet.screen @@ -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 diff --git a/examples/USER/atc/mesh/in.semicircle b/examples/USER/atc/mesh/in.semicircle index 8d0741e44a..eadb923013 100644 --- a/examples/USER/atc/mesh/in.semicircle +++ b/examples/USER/atc/mesh/in.semicircle @@ -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 diff --git a/examples/USER/atc/mesh/kernel2d_hex.screen b/examples/USER/atc/mesh/kernel2d_hex.screen index 6f68d5ac57..926793c44c 100644 --- a/examples/USER/atc/mesh/kernel2d_hex.screen +++ b/examples/USER/atc/mesh/kernel2d_hex.screen @@ -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 diff --git a/examples/USER/atc/mesh/kernel2d_tet.screen b/examples/USER/atc/mesh/kernel2d_tet.screen index 8d31fca48e..55cad2c3ad 100644 --- a/examples/USER/atc/mesh/kernel2d_tet.screen +++ b/examples/USER/atc/mesh/kernel2d_tet.screen @@ -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 diff --git a/examples/USER/atc/mesh/mesh2d_tet.screen b/examples/USER/atc/mesh/mesh2d_tet.screen index e0c858f5fd..070ff682b5 100644 --- a/examples/USER/atc/mesh/mesh2d_tet.screen +++ b/examples/USER/atc/mesh/mesh2d_tet.screen @@ -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 diff --git a/examples/USER/atc/mesh/semicircle.screen b/examples/USER/atc/mesh/semicircle.screen index 6977d5c09b..90d53cd71d 100644 --- a/examples/USER/atc/mesh/semicircle.screen +++ b/examples/USER/atc/mesh/semicircle.screen @@ -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 diff --git a/examples/USER/atc/molecule/harmonic_bonds.screen b/examples/USER/atc/molecule/harmonic_bonds.screen index dd0e61891f..3e639c3321 100644 --- a/examples/USER/atc/molecule/harmonic_bonds.screen +++ b/examples/USER/atc/molecule/harmonic_bonds.screen @@ -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 diff --git a/examples/USER/atc/molecule/in.harmonic_bonds b/examples/USER/atc/molecule/in.harmonic_bonds index 100a51ba40..4f35fb9cd9 100644 --- a/examples/USER/atc/molecule/in.harmonic_bonds +++ b/examples/USER/atc/molecule/in.harmonic_bonds @@ -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 diff --git a/examples/USER/atc/molecule/quartic_bonds.screen b/examples/USER/atc/molecule/quartic_bonds.screen index 18eb199160..dd1e6aecc6 100644 --- a/examples/USER/atc/molecule/quartic_bonds.screen +++ b/examples/USER/atc/molecule/quartic_bonds.screen @@ -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 diff --git a/examples/USER/atc/molecule/water.screen b/examples/USER/atc/molecule/water.screen index 10ac71dccb..dcbbdff091 100644 --- a/examples/USER/atc/molecule/water.screen +++ b/examples/USER/atc/molecule/water.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d.screen b/examples/USER/atc/thermal/bar1d.screen index 7ce0199c50..3edfac159b 100644 --- a/examples/USER/atc/thermal/bar1d.screen +++ b/examples/USER/atc/thermal/bar1d.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_all_atoms.screen b/examples/USER/atc/thermal/bar1d_all_atoms.screen index 30a7eb2774..eaa3da6315 100644 --- a/examples/USER/atc/thermal/bar1d_all_atoms.screen +++ b/examples/USER/atc/thermal/bar1d_all_atoms.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_combined.screen b/examples/USER/atc/thermal/bar1d_combined.screen index b81824961d..20639e9728 100644 --- a/examples/USER/atc/thermal/bar1d_combined.screen +++ b/examples/USER/atc/thermal/bar1d_combined.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_flux.screen b/examples/USER/atc/thermal/bar1d_flux.screen index a6b1c75a9f..9de9f85837 100644 --- a/examples/USER/atc/thermal/bar1d_flux.screen +++ b/examples/USER/atc/thermal/bar1d_flux.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_frac_step.screen b/examples/USER/atc/thermal/bar1d_frac_step.screen index 4df457e257..09b90eb420 100644 --- a/examples/USER/atc/thermal/bar1d_frac_step.screen +++ b/examples/USER/atc/thermal/bar1d_frac_step.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_hoover.screen b/examples/USER/atc/thermal/bar1d_hoover.screen index fff2ce761b..97dfbfc4b4 100644 --- a/examples/USER/atc/thermal/bar1d_hoover.screen +++ b/examples/USER/atc/thermal/bar1d_hoover.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_interpolate.screen b/examples/USER/atc/thermal/bar1d_interpolate.screen index c13035ce9c..5404e6ed56 100644 --- a/examples/USER/atc/thermal/bar1d_interpolate.screen +++ b/examples/USER/atc/thermal/bar1d_interpolate.screen @@ -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 diff --git a/examples/USER/atc/thermal/bar1d_lumped.screen b/examples/USER/atc/thermal/bar1d_lumped.screen index 5dfdfb6984..69c7238efe 100644 --- a/examples/USER/atc/thermal/bar1d_lumped.screen +++ b/examples/USER/atc/thermal/bar1d_lumped.screen @@ -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 diff --git a/examples/USER/atc/thermal/no_atoms.screen b/examples/USER/atc/thermal/no_atoms.screen index ca18c745e9..8a472ecfe5 100644 --- a/examples/USER/atc/thermal/no_atoms.screen +++ b/examples/USER/atc/thermal/no_atoms.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/bar1d_ttm.screen b/examples/USER/atc/two_temperature/bar1d_ttm.screen index b58a527ed0..06678eba11 100644 --- a/examples/USER/atc/two_temperature/bar1d_ttm.screen +++ b/examples/USER/atc/two_temperature/bar1d_ttm.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/cutout.screen b/examples/USER/atc/two_temperature/cutout.screen index 7a5a422025..31e3da7b17 100644 --- a/examples/USER/atc/two_temperature/cutout.screen +++ b/examples/USER/atc/two_temperature/cutout.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/gaussianIC_ttm.screen b/examples/USER/atc/two_temperature/gaussianIC_ttm.screen index 75c5295c40..cb9faceff4 100644 --- a/examples/USER/atc/two_temperature/gaussianIC_ttm.screen +++ b/examples/USER/atc/two_temperature/gaussianIC_ttm.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/in.cutout b/examples/USER/atc/two_temperature/in.cutout index 4afba57e52..63cba0f593 100644 --- a/examples/USER/atc/two_temperature/in.cutout +++ b/examples/USER/atc/two_temperature/in.cutout @@ -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 diff --git a/examples/USER/atc/two_temperature/in.uniform_exchange b/examples/USER/atc/two_temperature/in.uniform_exchange index a12ac1dc47..84fe1dca05 100644 --- a/examples/USER/atc/two_temperature/in.uniform_exchange +++ b/examples/USER/atc/two_temperature/in.uniform_exchange @@ -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 diff --git a/examples/USER/atc/two_temperature/in.uniform_heating b/examples/USER/atc/two_temperature/in.uniform_heating index fb4c2f93f2..0565fe8449 100644 --- a/examples/USER/atc/two_temperature/in.uniform_heating +++ b/examples/USER/atc/two_temperature/in.uniform_heating @@ -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 diff --git a/examples/USER/atc/two_temperature/no_atoms.screen b/examples/USER/atc/two_temperature/no_atoms.screen index 85b4459f78..253d07c713 100644 --- a/examples/USER/atc/two_temperature/no_atoms.screen +++ b/examples/USER/atc/two_temperature/no_atoms.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/restart.screen b/examples/USER/atc/two_temperature/restart.screen index 2ae61ab646..ee7faab9c2 100644 --- a/examples/USER/atc/two_temperature/restart.screen +++ b/examples/USER/atc/two_temperature/restart.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/uniform_exchange.screen b/examples/USER/atc/two_temperature/uniform_exchange.screen index eff514a07b..5f5c10a874 100644 --- a/examples/USER/atc/two_temperature/uniform_exchange.screen +++ b/examples/USER/atc/two_temperature/uniform_exchange.screen @@ -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 diff --git a/examples/USER/atc/two_temperature/uniform_heating.screen b/examples/USER/atc/two_temperature/uniform_heating.screen index 9ea0855c5b..8016f3c04f 100644 --- a/examples/USER/atc/two_temperature/uniform_heating.screen +++ b/examples/USER/atc/two_temperature/uniform_heating.screen @@ -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