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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2366 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-09 22:18:56 +00:00
parent 0f29eb20fe
commit c8632d65c6
72 changed files with 1528 additions and 2163 deletions
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2
examples/micelle/in.micelle
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@ -10,7 +10,7 @@ atom_style bond
# Soft potential push-off
read_data data.micelle
special_bonds 0 1 1
special_bonds fene
pair_style soft 1.12246
pair_coeff * * 1.0 20.0 1.12246

32
examples/micelle/log.micelle.21May08.linux.1 → examples/micelle/log.micelle.9Jan09.linux.1
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@ -1,4 +1,4 @@
LAMMPS (21 May 2008)
LAMMPS (9 Jan 2009)
# 2d micelle simulation
dimension 2
@ -20,7 +20,7 @@ read_data data.micelle
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special_bonds 0 1 1
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.300502 on 1 procs for 1000 steps with 1200 atoms
Loop time of 0.302833 on 1 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.202995 (67.5518)
Bond time (%) = 0.0206611 (6.87553)
Neigh time (%) = 0.0275362 (9.16338)
Comm time (%) = 0.00611711 (2.03563)
Outpt time (%) = 0.000581026 (0.193352)
Other time (%) = 0.0426121 (14.1803)
Pair time (%) = 0.204313 (67.4672)
Bond time (%) = 0.0202148 (6.67523)
Neigh time (%) = 0.0272338 (8.99302)
Comm time (%) = 0.00609612 (2.01303)
Outpt time (%) = 0.000386715 (0.127699)
Other time (%) = 0.0445886 (14.7238)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
58000 0.46008975 -2.1189366 0.059119033 -1.6001112 0.6781833
59000 0.45675715 -2.1231353 0.061231406 -1.6055274 0.62271773
60000 0.45937135 -2.1293456 0.068515696 -1.6018413 0.52284735
Loop time of 25.3203 on 1 procs for 60000 steps with 1200 atoms
Loop time of 25.4408 on 1 procs for 60000 steps with 1200 atoms
Pair time (%) = 17.7009 (69.908)
Bond time (%) = 1.21589 (4.80203)
Neigh time (%) = 3.06021 (12.086)
Comm time (%) = 0.564598 (2.22982)
Outpt time (%) = 0.203498 (0.803696)
Other time (%) = 2.5752 (10.1705)
Pair time (%) = 17.8166 (70.0317)
Bond time (%) = 1.20161 (4.72316)
Neigh time (%) = 3.07406 (12.0832)
Comm time (%) = 0.558109 (2.19376)
Outpt time (%) = 0.221009 (0.868722)
Other time (%) = 2.56937 (10.0994)
Nlocal: 1200 ave 1200 max 1200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

32
examples/micelle/log.micelle.21May08.linux.4 → examples/micelle/log.micelle.9Jan09.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (21 May 2008)
LAMMPS (9 Jan 2009)
# 2d micelle simulation
dimension 2
@ -20,7 +20,7 @@ read_data data.micelle
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
special_bonds 0 1 1
special_bonds fene
2 = max # of 1-2 neighbors
2 = max # of special neighbors
@ -61,14 +61,14 @@ Step Temp E_pair E_mol TotEng Press
900 0.45 0.47785593 0.10150857 1.0289895 5.7765975
950 0.49590559 0.46050477 0.096404887 1.052402 5.8649245
1000 0.45 0.47691182 0.08808163 1.0146185 6.0177568
Loop time of 0.451741 on 4 procs for 1000 steps with 1200 atoms
Loop time of 0.427121 on 4 procs for 1000 steps with 1200 atoms
Pair time (%) = 0.055 (12.1751)
Bond time (%) = 0.0054844 (1.21406)
Neigh time (%) = 0.00761467 (1.68563)
Comm time (%) = 0.312935 (69.273)
Outpt time (%) = 0.00906777 (2.0073)
Other time (%) = 0.0616394 (13.6449)
Pair time (%) = 0.0592797 (13.8789)
Bond time (%) = 0.00585318 (1.37038)
Neigh time (%) = 0.0079177 (1.85374)
Comm time (%) = 0.289092 (67.6839)
Outpt time (%) = 0.00772536 (1.80871)
Other time (%) = 0.0572526 (13.4043)
Nlocal: 300 ave 305 max 292 min
Histogram: 1 0 0 0 0 0 1 0 1 1
@ -177,14 +177,14 @@ Step Temp E_pair E_mol TotEng Press
58000 0.44119675 -2.1123324 0.061570128 -1.6099332 0.80512516
59000 0.44879198 -2.0998451 0.052529358 -1.5988977 0.81118174
60000 0.46206126 -2.1178369 0.06448607 -1.5916746 0.63817566
Loop time of 30.5669 on 4 procs for 60000 steps with 1200 atoms
Loop time of 31.5339 on 4 procs for 60000 steps with 1200 atoms
Pair time (%) = 4.76739 (15.5966)
Bond time (%) = 0.330764 (1.0821)
Neigh time (%) = 0.83275 (2.72435)
Comm time (%) = 20.1822 (66.0263)
Outpt time (%) = 0.245281 (0.80244)
Other time (%) = 4.20852 (13.7682)
Pair time (%) = 4.97391 (15.7732)
Bond time (%) = 0.336061 (1.06571)
Neigh time (%) = 0.830375 (2.63328)
Comm time (%) = 21.0203 (66.6594)
Outpt time (%) = 0.272605 (0.864484)
Other time (%) = 4.10066 (13.004)
Nlocal: 300 ave 304 max 288 min
Histogram: 1 0 0 0 0 0 0 0 0 3