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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/nemd/in.nemd
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@ -24,7 +24,7 @@ neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd tag type x y z
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000

16
examples/nemd/log.nemd.21May08.linux.1 → examples/nemd/log.nemd.9Jan09.linux.1
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@ -1,4 +1,4 @@
LAMMPS (21 May 2008)
LAMMPS (9 Jan 2009)
# 2d NEMD simulation
units lj
@ -30,7 +30,7 @@ neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd tag type x y z
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.0444714 0.24354858 0 1.281492 5.167352 189.52855
49000 1.0009963 0.28263617 0 1.2773762 6.3125521 189.52855
50000 1.0897606 0.2494605 0 1.3324101 6.4210283 189.52855
Loop time of 1.6234 on 1 procs for 50000 steps with 160 atoms
Loop time of 1.63353 on 1 procs for 50000 steps with 160 atoms
Pair time (%) = 0.317492 (19.5573)
Neigh time (%) = 0.18852 (11.6127)
Comm time (%) = 0.0984259 (6.06296)
Outpt time (%) = 0.0293596 (1.80853)
Other time (%) = 0.989599 (60.9585)
Pair time (%) = 0.317105 (19.4123)
Neigh time (%) = 0.185803 (11.3743)
Comm time (%) = 0.103937 (6.36274)
Outpt time (%) = 0.0301955 (1.84848)
Other time (%) = 0.996487 (61.0022)
Nlocal: 160 ave 160 max 160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

16
examples/nemd/log.nemd.21May08.linux.4 → examples/nemd/log.nemd.9Jan09.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (21 May 2008)
LAMMPS (9 Jan 2009)
# 2d NEMD simulation
units lj
@ -30,7 +30,7 @@ neigh_modify delay 0 every 1
fix 1 all nvt/sllod 1.0 1.0 1.0
fix 2 all deform 1 xy erate 0.01 remap v
dump 1 all custom 500 dump.nemd tag type x y z
dump 1 all custom 500 dump.nemd id type x y z
thermo 1000
@ -88,13 +88,13 @@ Step Temp E_pair E_mol TotEng Press Volume
48000 1.0089185 0.2711447 0 1.2737574 6.3042831 189.52855
49000 1.0584424 0.28195041 0 1.3337776 6.5027698 189.52855
50000 1.0404332 0.28577101 0 1.3197015 6.2419453 189.52855
Loop time of 22.236 on 4 procs for 50000 steps with 160 atoms
Loop time of 21.0123 on 4 procs for 50000 steps with 160 atoms
Pair time (%) = 0.117888 (0.530169)
Neigh time (%) = 0.0656884 (0.295415)
Comm time (%) = 14.7994 (66.5562)
Outpt time (%) = 0.0774301 (0.34822)
Other time (%) = 7.17555 (32.27)
Pair time (%) = 0.123089 (0.585793)
Neigh time (%) = 0.068876 (0.327788)
Comm time (%) = 13.8892 (66.1)
Outpt time (%) = 0.0708349 (0.337111)
Other time (%) = 6.86039 (32.6493)
Nlocal: 40 ave 41 max 39 min
Histogram: 2 0 0 0 0 0 0 0 0 2