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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@299 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2007-02-12 17:54:11 +00:00
parent 422cb3ebfd
commit f097174ccb
60 changed files with 4000 additions and 3238 deletions
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28
examples/min/log.min.1Oct06.liberty.4 → examples/min/log.min.12Feb07.liberty.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Oct 2006)
LAMMPS (12 Feb 2007)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@ -6,6 +6,7 @@ dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
Created box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
@ -26,7 +27,6 @@ fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
dump_modify 1 scale no
thermo 100
@ -44,13 +44,13 @@ Step Temp E_pair E_mol TotEng Press
800 3.2765339 -0.87171428 0 2.3986761 34.272397
900 3.4084164 -1.0031926 0 2.398833 32.606983
1000 3.3077995 -0.90272314 0 2.3988743 33.989676
Loop time of 0.366177 on 4 procs for 1000 steps with 800 atoms
Loop time of 0.377246 on 4 procs for 1000 steps with 800 atoms
Pair time (%) = 0.0971868 (26.5409)
Neigh time (%) = 0.0321494 (8.77974)
Comm time (%) = 0.162145 (44.2804)
Outpt time (%) = 0.0241919 (6.60661)
Other time (%) = 0.0505046 (13.7924)
Pair time (%) = 0.098482 (26.1055)
Neigh time (%) = 0.0318925 (8.45403)
Comm time (%) = 0.175421 (46.5006)
Outpt time (%) = 0.0234827 (6.22477)
Other time (%) = 0.0479671 (12.7151)
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
@ -80,7 +80,7 @@ Step Temp E_pair E_mol TotEng Press
1030 3.3077995 -2.9235394 0 0.37805797 3.8445956
1035 3.3077995 -2.9410562 0 0.36054119 3.6772327
1038 3.3077995 -2.9486794 0 0.35291801 3.5714315
Loop time of 0.0907032 on 4 procs for 38 steps with 800 atoms
Loop time of 0.0975236 on 4 procs for 38 steps with 800 atoms
Minimization stats:
E initial, next-to-last, final = -0.902723 -2.94694 -2.94868
@ -89,11 +89,11 @@ Minimization stats:
Iterations = 38
Force evaluations = 185
Pair time (%) = 0.0224806 (24.7848)
Neigh time (%) = 0.00274897 (3.03073)
Comm time (%) = 0.0270339 (29.8047)
Outpt time (%) = 0.016743 (18.4591)
Other time (%) = 0.0216968 (23.9206)
Pair time (%) = 0.0225257 (23.0977)
Neigh time (%) = 0.00271821 (2.78723)
Comm time (%) = 0.0309407 (31.7263)
Outpt time (%) = 0.0167403 (17.1654)
Other time (%) = 0.0245988 (25.2234)
Nlocal: 200 ave 201 max 198 min
Histogram: 1 0 0 0 0 0 1 0 0 2

28
examples/min/log.min.1Oct06.linux.1 → examples/min/log.min.12Feb07.linux.1
View File

@ -1,4 +1,4 @@
LAMMPS (1 Oct 2006)
LAMMPS (12 Feb 2007)
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@ -6,6 +6,7 @@ dimension 2
atom_style atomic
lattice sq2 0.8442
Lattice spacing in x,y,z = 1.53919 1.53919 1.53919
region box block 0 20 0 20 -0.1 0.1
create_box 1 box
Created box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
@ -26,7 +27,6 @@ fix 1 all nve
fix 2 all enforce2d
dump 1 all atom 100 dump.min
dump_modify 1 scale no
thermo 100
@ -44,13 +44,13 @@ Step Temp E_pair E_mol TotEng Press
800 3.2765414 -0.87172188 0 2.398676 34.272332
900 3.4086632 -1.003472 0 2.3988 32.603903
1000 3.3011881 -0.89596181 0 2.3990365 34.054429
Loop time of 1.30303 on 1 procs for 1000 steps with 800 atoms
Loop time of 1.20356 on 1 procs for 1000 steps with 800 atoms
Pair time (%) = 0.878404 (67.4122)
Neigh time (%) = 0.219869 (16.8736)
Comm time (%) = 0.035471 (2.72219)
Outpt time (%) = 0.041925 (3.21749)
Other time (%) = 0.127365 (9.7745)
Pair time (%) = 0.766051 (63.649)
Neigh time (%) = 0.224616 (18.6627)
Comm time (%) = 0.040716 (3.38298)
Outpt time (%) = 0.042399 (3.52281)
Other time (%) = 0.129774 (10.7825)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -80,7 +80,7 @@ Step Temp E_pair E_mol TotEng Press
1030 3.3011881 -2.9246339 0 0.37036444 3.8097613
1035 3.3011881 -2.941932 0 0.35306633 3.6545452
1036 3.3011881 -2.9434242 0 0.3515742 3.6268584
Loop time of 0.255988 on 1 procs for 36 steps with 800 atoms
Loop time of 0.234251 on 1 procs for 36 steps with 800 atoms
Minimization stats:
E initial, next-to-last, final = -0.895962 -2.94193 -2.94342
@ -89,11 +89,11 @@ Minimization stats:
Iterations = 36
Force evaluations = 177
Pair time (%) = 0.182294 (71.2119)
Neigh time (%) = 0.017308 (6.76125)
Comm time (%) = 0.004652 (1.81727)
Outpt time (%) = 0.028575 (11.1626)
Other time (%) = 0.023159 (9.04691)
Pair time (%) = 0.158737 (67.7636)
Neigh time (%) = 0.016951 (7.23626)
Comm time (%) = 0.004804 (2.05079)
Outpt time (%) = 0.029892 (12.7607)
Other time (%) = 0.023867 (10.1886)
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0