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ATC version 2.0, date: Aug22

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10659 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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rjones
2013-08-23 00:14:37 +00:00
parent dddbef699d
commit 31b31f0a6a
77 changed files with 3976 additions and 3876 deletions
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20
examples/USER/atc/elastic/cnt_fixed_charge.screen
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@ -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 39.4484 on 4 procs for 500 steps with 846 atoms
Loop time of 36.7702 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 (%) = 7.80279 (19.7797)
Pair time (%) = 7.57054 (20.5888)
Neigh time (%) = 0 (0)
Comm time (%) = 1.08491 (2.75021)
Outpt time (%) = 0.542379 (1.37491)
Other time (%) = 30.0183 (76.0951)
Comm time (%) = 0.957487 (2.60398)
Outpt time (%) = 0.847001 (2.3035)
Other time (%) = 27.3952 (74.5037)
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 0.0692386 on 4 procs for 1 steps with 846 atoms
Loop time of 0.0591235 on 4 procs for 1 steps with 846 atoms
Pair time (%) = 0.00749618 (10.8266)
Pair time (%) = 0.00743282 (12.5717)
Neigh time (%) = 0 (0)
Comm time (%) = 0.000554144 (0.80034)
Outpt time (%) = 0.0175228 (25.3078)
Other time (%) = 0.0436655 (63.0653)
Comm time (%) = 0.000576854 (0.975676)
Outpt time (%) = 0.0171655 (29.0334)
Other time (%) = 0.0339483 (57.4193)
Nlocal: 211.5 ave 216 max 198 min
Histogram: 1 0 0 0 0 0 0 0 0 3