git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2361 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -2,7 +2,7 @@
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units lj
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atom_style bond
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special_bonds 0.0 1.0 1.0
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special_bonds fene
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||||
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read_data data.chain
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@ -7,7 +7,7 @@ variable z index 1
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units lj
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||||
atom_style bond
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atom_modify map hash
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||||
special_bonds 0.0 1.0 1.0
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||||
special_bonds fene
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||||
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||||
read_data data.chain
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||||
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@ -13,7 +13,7 @@ read_data data.chute
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replicate $x $y 1
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||||
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||||
pair_style gran/history 200000.0 50.0 0.5 0
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||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
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pair_coeff * *
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||||
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||||
neighbor 0.1 bin
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||||
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||||
@ -1,9 +1,9 @@
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LAMMPS (21 May 2008)
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LAMMPS (9 Jan 2009)
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# FENE beadspring benchmark
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units lj
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||||
atom_style bond
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||||
special_bonds 0.0 1.0 1.0
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special_bonds fene
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||||
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read_data data.chain
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1 = max bonds/atom
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@ -36,14 +36,14 @@ Memory usage per processor = 8.37288 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
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100 0.97434451 0.439712 20.499596 22.400779 4.6558589
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Loop time of 1.9301 on 1 procs for 100 steps with 32000 atoms
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Loop time of 2.03092 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.479393 (24.8377)
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Bond time (%) = 0.245655 (12.7275)
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Neigh time (%) = 0.740825 (38.3827)
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Comm time (%) = 0.0547066 (2.83439)
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Outpt time (%) = 0.000176907 (0.00916566)
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Other time (%) = 0.409346 (21.2085)
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Pair time (%) = 0.530133 (26.1031)
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||||
Bond time (%) = 0.248769 (12.2491)
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Neigh time (%) = 0.773854 (38.1036)
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Comm time (%) = 0.0591824 (2.91407)
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||||
Outpt time (%) = 0.000180006 (0.00886327)
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Other time (%) = 0.418803 (20.6213)
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,9 +1,9 @@
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LAMMPS (21 May 2008)
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LAMMPS (9 Jan 2009)
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# FENE beadspring benchmark
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units lj
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atom_style bond
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special_bonds 0.0 1.0 1.0
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special_bonds fene
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||||
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read_data data.chain
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1 = max bonds/atom
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@ -36,14 +36,14 @@ Memory usage per processor = 3.56846 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
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100 0.96717514 0.4422441 20.503712 22.396674 4.6686541
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Loop time of 0.517097 on 4 procs for 100 steps with 32000 atoms
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Loop time of 0.533736 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.0861632 (16.6628)
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Bond time (%) = 0.0587686 (11.3651)
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Neigh time (%) = 0.166046 (32.1112)
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Comm time (%) = 0.103121 (19.9423)
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Outpt time (%) = 0.000503242 (0.0973205)
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Other time (%) = 0.102495 (19.8213)
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Pair time (%) = 0.0891582 (16.7046)
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Bond time (%) = 0.0588746 (11.0307)
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Neigh time (%) = 0.168715 (31.6102)
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Comm time (%) = 0.112924 (21.1572)
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Outpt time (%) = 0.000586271 (0.109843)
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Other time (%) = 0.103478 (19.3875)
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Nlocal: 8000 ave 8024 max 7973 min
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Histogram: 1 0 0 1 0 0 0 1 0 1
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@ -1,4 +1,4 @@
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LAMMPS (21 May 2008)
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LAMMPS (9 Jan 2009)
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# FENE beadspring benchmark
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variable x index 1
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@ -8,7 +8,7 @@ variable z index 1
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units lj
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atom_style bond
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atom_modify map hash
|
||||
special_bonds 0.0 1.0 1.0
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||||
special_bonds fene
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||||
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read_data data.chain
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1 = max bonds/atom
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@ -52,14 +52,14 @@ Memory usage per processor = 10.0339 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 0.97027498 0.44484087 20.494523 22.394765 4.6721833
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100 0.97400897 0.44134715 20.501052 22.403401 4.6879813
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Loop time of 2.53108 on 4 procs for 100 steps with 128000 atoms
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Loop time of 2.50981 on 4 procs for 100 steps with 128000 atoms
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Pair time (%) = 0.525394 (20.7577)
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Bond time (%) = 0.26664 (10.5346)
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Neigh time (%) = 0.784977 (31.0135)
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Comm time (%) = 0.315919 (12.4816)
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Outpt time (%) = 0.000892997 (0.0352813)
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Other time (%) = 0.637255 (25.1772)
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Pair time (%) = 0.530044 (21.1189)
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Bond time (%) = 0.267865 (10.6727)
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Neigh time (%) = 0.786584 (31.3403)
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Comm time (%) = 0.288274 (11.4859)
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Outpt time (%) = 0.000725567 (0.0289092)
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Other time (%) = 0.636322 (25.3534)
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Nlocal: 32000 ave 32015 max 31986 min
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Histogram: 2 0 0 0 0 0 0 0 1 1
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@ -1,4 +1,4 @@
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LAMMPS (21 May 2008)
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LAMMPS (9 Jan 2009)
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# LAMMPS benchmark of granular flow
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# chute flow of 32000 atoms with frozen base at 26 degrees
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@ -13,7 +13,8 @@ read_data data.chute
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32000 atoms
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32000 velocities
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pair_style gran/history 200000.0 50.0 0.5 0
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pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
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pair_coeff * *
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neighbor 0.1 bin
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neigh_modify every 1 delay 0
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@ -40,13 +41,13 @@ Memory usage per processor = 33.1524 Mbytes
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Step Atoms KinEng 1 Volume
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0 32000 784139.13 1601.1263 29830.88
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100 32000 784289.99 1571.0137 29831.804
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Loop time of 1.90843 on 1 procs for 100 steps with 32000 atoms
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Loop time of 1.82843 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 1.14373 (59.9301)
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Neigh time (%) = 0.085242 (4.4666)
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Comm time (%) = 0.0992136 (5.19869)
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Outpt time (%) = 0.000527859 (0.0276593)
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Other time (%) = 0.579724 (30.377)
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Pair time (%) = 1.08846 (59.5297)
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Neigh time (%) = 0.0839028 (4.58879)
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Comm time (%) = 0.0980868 (5.36454)
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Outpt time (%) = 0.000559092 (0.0305777)
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Other time (%) = 0.557422 (30.4864)
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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@ -1,4 +1,4 @@
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||||
LAMMPS (21 May 2008)
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||||
LAMMPS (9 Jan 2009)
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||||
# LAMMPS benchmark of granular flow
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# chute flow of 32000 atoms with frozen base at 26 degrees
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@ -13,7 +13,8 @@ read_data data.chute
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32000 atoms
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32000 velocities
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||||
|
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pair_style gran/history 200000.0 50.0 0.5 0
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||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
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||||
pair_coeff * *
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||||
|
||||
neighbor 0.1 bin
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||||
neigh_modify every 1 delay 0
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@ -40,13 +41,13 @@ Memory usage per processor = 14.5608 Mbytes
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Step Atoms KinEng 1 Volume
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0 32000 784139.13 1601.1263 29830.88
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100 32000 784289.99 1571.0137 29831.804
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Loop time of 0.390245 on 4 procs for 100 steps with 32000 atoms
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Loop time of 0.380444 on 4 procs for 100 steps with 32000 atoms
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Pair time (%) = 0.180177 (46.1701)
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Neigh time (%) = 0.019607 (5.02428)
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Comm time (%) = 0.0798817 (20.4696)
|
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Outpt time (%) = 0.000605583 (0.15518)
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Other time (%) = 0.109975 (28.1809)
|
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Pair time (%) = 0.179283 (47.1246)
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Neigh time (%) = 0.0191138 (5.02407)
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Comm time (%) = 0.0715591 (18.8093)
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Outpt time (%) = 0.00048852 (0.128408)
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Other time (%) = 0.11 (28.9136)
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|
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Nlocal: 8000 ave 8010 max 7990 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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@ -1,4 +1,4 @@
|
||||
LAMMPS (21 May 2008)
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||||
LAMMPS (9 Jan 2009)
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# LAMMPS benchmark of granular flow
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# chute flow of 32000 atoms with frozen base at 26 degrees
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@ -23,7 +23,8 @@ replicate 2 2 1
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4 by 1 by 1 processor grid
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128000 atoms
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pair_style gran/history 200000.0 50.0 0.5 0
|
||||
pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 0
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||||
pair_coeff * *
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||||
|
||||
neighbor 0.1 bin
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neigh_modify every 1 delay 0
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||||
@ -50,13 +51,13 @@ Memory usage per processor = 35.1222 Mbytes
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Step Atoms KinEng 1 Volume
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0 128000 3136556.5 6404.5051 119323.52
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||||
100 128000 3137160 6284.0549 119327.22
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Loop time of 3.33027 on 4 procs for 100 steps with 128000 atoms
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Loop time of 3.37589 on 4 procs for 100 steps with 128000 atoms
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||||
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||||
Pair time (%) = 1.5792 (47.4197)
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||||
Neigh time (%) = 0.089829 (2.69735)
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||||
Comm time (%) = 0.305364 (9.16934)
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||||
Outpt time (%) = 0.00202274 (0.0607381)
|
||||
Other time (%) = 1.35385 (40.6529)
|
||||
Pair time (%) = 1.62026 (47.995)
|
||||
Neigh time (%) = 0.0885705 (2.62362)
|
||||
Comm time (%) = 0.308013 (9.1239)
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||||
Outpt time (%) = 0.002312 (0.0684858)
|
||||
Other time (%) = 1.35674 (40.189)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
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||||
Histogram: 4 0 0 0 0 0 0 0 0 0
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||||
@ -1,18 +1,25 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
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# bulk Cu lattice
|
||||
|
||||
variable x index 20
|
||||
variable y index 20
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variable z index 20
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variable x index 1
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variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
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||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
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variable zz equal 20*$z
|
||||
variable zz equal 20*1
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|
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units metal
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atom_style atomic
|
||||
|
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lattice fcc 3.615
|
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Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 20 0 $y 0 $z
|
||||
region box block 0 20 0 20 0 $z
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
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create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
|
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@ -39,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -113280 0 -106662.09 18703.573
|
||||
50 781.69049 -109873.35 0 -106640.13 52273.088
|
||||
100 801.832 -109957.3 0 -106640.77 51322.821
|
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Loop time of 11.5348 on 1 procs for 100 steps with 32000 atoms
|
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Loop time of 11.5642 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 10.3725 (89.923)
|
||||
Neigh time (%) = 0.881469 (7.64181)
|
||||
Comm time (%) = 0.0726771 (0.630067)
|
||||
Outpt time (%) = 0.000422001 (0.00365849)
|
||||
Other time (%) = 0.207795 (1.80146)
|
||||
Pair time (%) = 10.3929 (89.8717)
|
||||
Neigh time (%) = 0.881366 (7.62153)
|
||||
Comm time (%) = 0.0753665 (0.651725)
|
||||
Outpt time (%) = 0.000486135 (0.00420381)
|
||||
Other time (%) = 0.214035 (1.85085)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
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||||
@ -1,18 +1,25 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# bulk Cu lattice
|
||||
|
||||
variable x index 20
|
||||
variable y index 20
|
||||
variable z index 20
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.615
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 20 0 $y 0 $z
|
||||
region box block 0 20 0 20 0 $z
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
|
||||
@ -39,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -113280 0 -106662.09 18703.573
|
||||
50 781.69049 -109873.35 0 -106640.13 52273.088
|
||||
100 801.832 -109957.3 0 -106640.77 51322.821
|
||||
Loop time of 3.02608 on 4 procs for 100 steps with 32000 atoms
|
||||
Loop time of 3.00127 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 2.56269 (84.6868)
|
||||
Neigh time (%) = 0.220453 (7.2851)
|
||||
Comm time (%) = 0.187758 (6.20467)
|
||||
Outpt time (%) = 0.00119197 (0.0393901)
|
||||
Other time (%) = 0.0539875 (1.78408)
|
||||
Pair time (%) = 2.56049 (85.3135)
|
||||
Neigh time (%) = 0.220936 (7.36143)
|
||||
Comm time (%) = 0.161708 (5.38798)
|
||||
Outpt time (%) = 0.000860035 (0.0286557)
|
||||
Other time (%) = 0.0572762 (1.9084)
|
||||
|
||||
Nlocal: 8000 ave 8008 max 7993 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
@ -1,18 +1,25 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# bulk Cu lattice
|
||||
|
||||
variable x index 20
|
||||
variable y index 20
|
||||
variable z index 20
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*2
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*2
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units metal
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 3.615
|
||||
Lattice spacing in x,y,z = 3.615 3.615 3.615
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 40 0 $y 0 $z
|
||||
region box block 0 40 0 40 0 $z
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 40 0 ${yy} 0 ${zz}
|
||||
region box block 0 40 0 40 0 ${zz}
|
||||
region box block 0 40 0 40 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (144.6 144.6 72.3)
|
||||
@ -39,13 +46,13 @@ Step Temp E_pair E_mol TotEng Press
|
||||
0 1600 -453120 0 -426647.73 18704.012
|
||||
50 779.50001 -439457.02 0 -426560.06 52355.276
|
||||
100 797.97828 -439764.76 0 -426562.07 51474.74
|
||||
Loop time of 12.4201 on 4 procs for 100 steps with 128000 atoms
|
||||
Loop time of 12.41 on 4 procs for 100 steps with 128000 atoms
|
||||
|
||||
Pair time (%) = 10.5786 (85.1733)
|
||||
Neigh time (%) = 0.973493 (7.83806)
|
||||
Comm time (%) = 0.395326 (3.18296)
|
||||
Outpt time (%) = 0.00140321 (0.0112979)
|
||||
Other time (%) = 0.47126 (3.79434)
|
||||
Pair time (%) = 10.5682 (85.1589)
|
||||
Neigh time (%) = 0.972487 (7.83633)
|
||||
Comm time (%) = 0.387733 (3.12436)
|
||||
Outpt time (%) = 0.00146055 (0.0117692)
|
||||
Other time (%) = 0.480096 (3.86862)
|
||||
|
||||
Nlocal: 32000 ave 32092 max 31914 min
|
||||
Histogram: 1 0 0 1 0 1 0 0 0 1
|
||||
@ -1,18 +1,25 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 20
|
||||
variable y index 20
|
||||
variable z index 20
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 20 0 $y 0 $z
|
||||
region box block 0 20 0 20 0 $z
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
@ -36,13 +43,13 @@ Memory usage per processor = 11.5405 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||||
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
|
||||
Loop time of 4.30842 on 1 procs for 100 steps with 32000 atoms
|
||||
Loop time of 4.28707 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 3.71423 (86.2085)
|
||||
Neigh time (%) = 0.365841 (8.49129)
|
||||
Comm time (%) = 0.0606368 (1.4074)
|
||||
Outpt time (%) = 0.000224113 (0.00520175)
|
||||
Other time (%) = 0.167493 (3.88757)
|
||||
Pair time (%) = 3.6872 (86.0075)
|
||||
Neigh time (%) = 0.363374 (8.47604)
|
||||
Comm time (%) = 0.0615745 (1.43628)
|
||||
Outpt time (%) = 0.000239849 (0.00559471)
|
||||
Other time (%) = 0.17468 (4.07457)
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,18 +1,25 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 20
|
||||
variable y index 20
|
||||
variable z index 20
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*1
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*1
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 20 0 $y 0 $z
|
||||
region box block 0 20 0 20 0 $z
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 ${yy} 0 ${zz}
|
||||
region box block 0 20 0 20 0 ${zz}
|
||||
region box block 0 20 0 20 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
|
||||
@ -36,13 +43,13 @@ Memory usage per processor = 3.77112 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6134356 -5.0197073
|
||||
100 0.7574531 -5.7585055 0 -4.6223613 0.20726105
|
||||
Loop time of 1.13315 on 4 procs for 100 steps with 32000 atoms
|
||||
Loop time of 1.15946 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 0.863531 (76.2059)
|
||||
Neigh time (%) = 0.0883042 (7.79277)
|
||||
Comm time (%) = 0.148168 (13.0757)
|
||||
Outpt time (%) = 0.000458002 (0.0404183)
|
||||
Other time (%) = 0.0326935 (2.88518)
|
||||
Pair time (%) = 0.878825 (75.7963)
|
||||
Neigh time (%) = 0.0893251 (7.70404)
|
||||
Comm time (%) = 0.151175 (13.0384)
|
||||
Outpt time (%) = 0.000439286 (0.0378872)
|
||||
Other time (%) = 0.0396926 (3.42338)
|
||||
|
||||
Nlocal: 8000 ave 8037 max 7964 min
|
||||
Histogram: 2 0 0 0 0 0 0 0 1 1
|
||||
@ -1,18 +1,25 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# 3d Lennard-Jones melt
|
||||
|
||||
variable x index 20
|
||||
variable y index 20
|
||||
variable z index 20
|
||||
variable x index 1
|
||||
variable y index 1
|
||||
variable z index 1
|
||||
|
||||
variable xx equal 20*$x
|
||||
variable xx equal 20*2
|
||||
variable yy equal 20*$y
|
||||
variable yy equal 20*2
|
||||
variable zz equal 20*$z
|
||||
variable zz equal 20*1
|
||||
|
||||
units lj
|
||||
atom_style atomic
|
||||
|
||||
lattice fcc 0.8442
|
||||
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
|
||||
region box block 0 $x 0 $y 0 $z
|
||||
region box block 0 40 0 $y 0 $z
|
||||
region box block 0 40 0 40 0 $z
|
||||
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||
region box block 0 40 0 ${yy} 0 ${zz}
|
||||
region box block 0 40 0 40 0 ${zz}
|
||||
region box block 0 40 0 40 0 20
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919)
|
||||
@ -36,13 +43,13 @@ Memory usage per processor = 11.4634 Mbytes
|
||||
Step Temp E_pair E_mol TotEng Press
|
||||
0 1.44 -6.7733681 0 -4.6133849 -5.0196788
|
||||
100 0.75841891 -5.759957 0 -4.6223375 0.20008866
|
||||
Loop time of 4.8504 on 4 procs for 100 steps with 128000 atoms
|
||||
Loop time of 4.87984 on 4 procs for 100 steps with 128000 atoms
|
||||
|
||||
Pair time (%) = 3.74098 (77.1273)
|
||||
Neigh time (%) = 0.353766 (7.29353)
|
||||
Comm time (%) = 0.356285 (7.34547)
|
||||
Outpt time (%) = 0.000736952 (0.0151936)
|
||||
Other time (%) = 0.398633 (8.21854)
|
||||
Pair time (%) = 3.73 (76.4369)
|
||||
Neigh time (%) = 0.355545 (7.28599)
|
||||
Comm time (%) = 0.398626 (8.16882)
|
||||
Outpt time (%) = 0.000897169 (0.0183852)
|
||||
Other time (%) = 0.394776 (8.08993)
|
||||
|
||||
Nlocal: 32000 ave 32060 max 31939 min
|
||||
Histogram: 1 0 1 0 0 0 0 1 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Rhodopsin model
|
||||
|
||||
units real
|
||||
@ -48,6 +48,7 @@ run 100
|
||||
PPPM initialization ...
|
||||
G vector = 0.248831
|
||||
grid = 25 32 32
|
||||
stencil order = 5
|
||||
RMS precision = 7.57143e-05
|
||||
brick FFT buffer size/proc = 41070 25600 12321
|
||||
Memory usage per processor = 124.369 Mbytes
|
||||
@ -57,30 +58,30 @@ PotEng = -46801.0393 E_bond = 2537.9940 E_angle = 10921.3742
|
||||
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
|
||||
E_coul = 207021.6578 E_long = -270399.5000 Press = -142.6055
|
||||
Volume = 307995.0335
|
||||
---------------- Step 50 ----- CPU = 37.2713 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 38.3140 (sec) ----------------
|
||||
TotEng = -25330.0565 KinEng = 21501.0002 Temp = 299.8229
|
||||
PotEng = -46831.0567 E_bond = 2471.7010 E_angle = 10836.4978
|
||||
E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2861
|
||||
E_coul = 206793.4380 E_long = -270406.1593 Press = 237.6633
|
||||
Volume = 308031.6776
|
||||
---------------- Step 100 ----- CPU = 75.1959 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 77.4579 (sec) ----------------
|
||||
TotEng = -25290.7382 KinEng = 21592.0112 Temp = 301.0920
|
||||
PotEng = -46882.7493 E_bond = 2567.9820 E_angle = 10781.9426
|
||||
E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4962
|
||||
E_coul = 206655.0353 E_long = -270400.7390 Press = 6.9485
|
||||
Volume = 308134.2307
|
||||
Loop time of 75.1959 on 1 procs for 100 steps with 32000 atoms
|
||||
Loop time of 77.458 on 1 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 55.4662 (73.7622)
|
||||
Bond time (%) = 2.72389 (3.62239)
|
||||
Kspce time (%) = 6.22886 (8.2835)
|
||||
Neigh time (%) = 8.4082 (11.1817)
|
||||
Comm time (%) = 0.208787 (0.277658)
|
||||
Outpt time (%) = 0.000394106 (0.000524105)
|
||||
Other time (%) = 2.15962 (2.87199)
|
||||
Pair time (%) = 57.5481 (74.2959)
|
||||
Bond time (%) = 2.74544 (3.54442)
|
||||
Kspce time (%) = 6.23445 (8.04882)
|
||||
Neigh time (%) = 8.52504 (11.006)
|
||||
Comm time (%) = 0.216151 (0.279056)
|
||||
Outpt time (%) = 0.000380754 (0.000491562)
|
||||
Other time (%) = 2.18842 (2.8253)
|
||||
|
||||
FFT time (% of Kspce) = 0.433197 (6.95468)
|
||||
FFT Gflps 3d 1d-only = 1.19968 1.74734
|
||||
FFT time (% of Kspce) = 0.443897 (7.12007)
|
||||
FFT Gflps 3d (1d only) = 1.17076 1.72232
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Rhodopsin model
|
||||
|
||||
units real
|
||||
@ -48,6 +48,7 @@ run 100
|
||||
PPPM initialization ...
|
||||
G vector = 0.248831
|
||||
grid = 25 32 32
|
||||
stencil order = 5
|
||||
RMS precision = 7.57143e-05
|
||||
brick FFT buffer size/proc = 13230 6400 5670
|
||||
Memory usage per processor = 47.7552 Mbytes
|
||||
@ -57,30 +58,30 @@ PotEng = -46801.0393 E_bond = 2537.9940 E_angle = 10921.3742
|
||||
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
|
||||
E_coul = 207021.6578 E_long = -270399.5000 Press = -142.6055
|
||||
Volume = 307995.0335
|
||||
---------------- Step 50 ----- CPU = 9.3719 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 9.2803 (sec) ----------------
|
||||
TotEng = -25330.0565 KinEng = 21501.0002 Temp = 299.8229
|
||||
PotEng = -46831.0567 E_bond = 2471.7010 E_angle = 10836.4978
|
||||
E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2861
|
||||
E_coul = 206793.4380 E_long = -270406.1593 Press = 237.6633
|
||||
Volume = 308031.6776
|
||||
---------------- Step 100 ----- CPU = 19.0243 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 18.8670 (sec) ----------------
|
||||
TotEng = -25290.7382 KinEng = 21592.0112 Temp = 301.0920
|
||||
PotEng = -46882.7494 E_bond = 2567.9820 E_angle = 10781.9426
|
||||
E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4962
|
||||
E_coul = 206655.0352 E_long = -270400.7391 Press = 6.9485
|
||||
Volume = 308134.2307
|
||||
Loop time of 19.025 on 4 procs for 100 steps with 32000 atoms
|
||||
Loop time of 18.8674 on 4 procs for 100 steps with 32000 atoms
|
||||
|
||||
Pair time (%) = 12.4734 (65.5633)
|
||||
Bond time (%) = 0.675595 (3.55109)
|
||||
Kspce time (%) = 2.50745 (13.1798)
|
||||
Neigh time (%) = 1.92768 (10.1324)
|
||||
Comm time (%) = 0.513097 (2.69697)
|
||||
Outpt time (%) = 0.00170368 (0.00895496)
|
||||
Other time (%) = 0.92605 (4.86755)
|
||||
Pair time (%) = 12.5283 (66.4019)
|
||||
Bond time (%) = 0.674376 (3.57429)
|
||||
Kspce time (%) = 2.40336 (12.7381)
|
||||
Neigh time (%) = 1.93746 (10.2688)
|
||||
Comm time (%) = 0.45106 (2.39068)
|
||||
Outpt time (%) = 0.00137442 (0.00728463)
|
||||
Other time (%) = 0.871471 (4.61891)
|
||||
|
||||
FFT time (% of Kspce) = 0.410454 (16.3694)
|
||||
FFT Gflps 3d 1d-only = 1.26615 6.83721
|
||||
FFT time (% of Kspce) = 0.367566 (15.2939)
|
||||
FFT Gflps 3d (1d only) = 1.41389 6.65193
|
||||
|
||||
Nlocal: 8000 ave 8143 max 7933 min
|
||||
Histogram: 1 2 0 0 0 0 0 0 0 1
|
||||
@ -1,4 +1,4 @@
|
||||
LAMMPS (21 May 2008)
|
||||
LAMMPS (9 Jan 2009)
|
||||
# Rhodopsin model
|
||||
|
||||
variable x index 1
|
||||
@ -69,6 +69,7 @@ run 100
|
||||
PPPM initialization ...
|
||||
G vector = 0.248586
|
||||
grid = 48 60 36
|
||||
stencil order = 5
|
||||
RMS precision = 7.66425e-05
|
||||
brick FFT buffer size/proc = 41615 25920 12915
|
||||
Memory usage per processor = 130.497 Mbytes
|
||||
@ -78,30 +79,30 @@ PotEng = -187204.8179 E_bond = 10151.9760 E_angle = 43685.4968
|
||||
E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4538
|
||||
E_coul = 827025.3455 E_long = -1080537.3748 Press = -142.3110
|
||||
Volume = 1231980.1340
|
||||
---------------- Step 50 ----- CPU = 36.7269 (sec) ----------------
|
||||
---------------- Step 50 ----- CPU = 36.8473 (sec) ----------------
|
||||
TotEng = -101320.2392 KinEng = 86003.4766 Temp = 299.8118
|
||||
PotEng = -187323.7158 E_bond = 9887.1093 E_angle = 43346.7930
|
||||
E_dihed = 20958.7048 E_impro = 908.4715 E_vdwl = -7973.4918
|
||||
E_coul = 826113.2245 E_long = -1080564.5270 Press = 237.9865
|
||||
Volume = 1232126.6400
|
||||
---------------- Step 100 ----- CPU = 75.0337 (sec) ----------------
|
||||
---------------- Step 100 ----- CPU = 75.3270 (sec) ----------------
|
||||
TotEng = -101158.0378 KinEng = 86355.6419 Temp = 301.0394
|
||||
PotEng = -187513.6797 E_bond = 10272.0762 E_angle = 43128.6553
|
||||
E_dihed = 20793.9769 E_impro = 867.0831 E_vdwl = -7586.7842
|
||||
E_coul = 825555.6424 E_long = -1080544.3294 Press = 15.1826
|
||||
Volume = 1232536.8037
|
||||
Loop time of 75.0342 on 4 procs for 100 steps with 128000 atoms
|
||||
Loop time of 75.3276 on 4 procs for 100 steps with 128000 atoms
|
||||
|
||||
Pair time (%) = 51.7185 (68.9266)
|
||||
Bond time (%) = 2.75642 (3.67355)
|
||||
Kspce time (%) = 8.1762 (10.8966)
|
||||
Neigh time (%) = 7.97927 (10.6342)
|
||||
Comm time (%) = 0.971261 (1.29442)
|
||||
Outpt time (%) = 0.00181103 (0.0024136)
|
||||
Other time (%) = 3.43075 (4.57224)
|
||||
Pair time (%) = 52.0978 (69.1617)
|
||||
Bond time (%) = 2.7286 (3.62232)
|
||||
Kspce time (%) = 8.03362 (10.6649)
|
||||
Neigh time (%) = 8.05846 (10.6979)
|
||||
Comm time (%) = 0.959758 (1.27411)
|
||||
Outpt time (%) = 0.00157326 (0.00208856)
|
||||
Other time (%) = 3.44773 (4.57698)
|
||||
|
||||
FFT time (% of Kspce) = 1.65796 (20.2779)
|
||||
FFT Gflps 3d 1d-only = 1.44443 6.12502
|
||||
FFT time (% of Kspce) = 1.5589 (19.4047)
|
||||
FFT Gflps 3d (1d only) = 1.53622 6.10821
|
||||
|
||||
Nlocal: 32000 ave 32000 max 32000 min
|
||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||
Reference in New Issue
Block a user