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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1835 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2008-05-16 20:30:53 +00:00
parent 906aa9a045
commit 807ce54508
17 changed files with 152 additions and 142 deletions
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6
bench/in.chute
View File

@ -21,9 +21,11 @@ neigh_modify exclude group bottom bottom
fix 1 all gravity 1.0 chute 26.0
fix 2 bottom freeze
fix 3 active nve/gran
fix 3 active nve/sphere
thermo_style granular
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo_modify norm no
thermo 100
run 100

6
bench/in.chute.scaled
View File

@ -26,9 +26,11 @@ neigh_modify exclude group bottom bottom
fix 1 all gravity 1.0 chute 26.0
fix 2 bottom freeze
fix 3 active nve/gran
fix 3 active nve/sphere
thermo_style granular
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo_modify norm no
thermo 100
run 100

16
bench/log.22Jan08.chain.fixed.linux.1 → bench/log.21May08.chain.fixed.linux.1
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# FENE beadspring benchmark
units lj
@ -36,14 +36,14 @@ Memory usage per processor = 8.37288 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
100 0.97434451 0.439712 20.499596 22.400779 4.6558589
Loop time of 1.92511 on 1 procs for 100 steps with 32000 atoms
Loop time of 1.9301 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 0.479302 (24.8973)
Bond time (%) = 0.244982 (12.7256)
Neigh time (%) = 0.724451 (37.6316)
Comm time (%) = 0.0567744 (2.94914)
Outpt time (%) = 0.000191927 (0.00996964)
Other time (%) = 0.419413 (21.7864)
Pair time (%) = 0.479393 (24.8377)
Bond time (%) = 0.245655 (12.7275)
Neigh time (%) = 0.740825 (38.3827)
Comm time (%) = 0.0547066 (2.83439)
Outpt time (%) = 0.000176907 (0.00916566)
Other time (%) = 0.409346 (21.2085)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

16
bench/log.22Jan08.chain.fixed.linux.4 → bench/log.21May08.chain.fixed.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# FENE beadspring benchmark
units lj
@ -36,14 +36,14 @@ Memory usage per processor = 3.56846 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97029772 0.44484087 20.494523 22.394765 4.6721833
100 0.96717514 0.4422441 20.503712 22.396674 4.6686541
Loop time of 0.519059 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.517097 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.0858856 (16.5464)
Bond time (%) = 0.0584659 (11.2638)
Neigh time (%) = 0.164426 (31.6776)
Comm time (%) = 0.10412 (20.0594)
Outpt time (%) = 0.000526488 (0.101431)
Other time (%) = 0.105635 (20.3513)
Pair time (%) = 0.0861632 (16.6628)
Bond time (%) = 0.0587686 (11.3651)
Neigh time (%) = 0.166046 (32.1112)
Comm time (%) = 0.103121 (19.9423)
Outpt time (%) = 0.000503242 (0.0973205)
Other time (%) = 0.102495 (19.8213)
Nlocal: 8000 ave 8024 max 7973 min
Histogram: 1 0 0 1 0 0 0 1 0 1

16
bench/log.22Jan08.chain.scaled.linux.4 → bench/log.21May08.chain.scaled.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# FENE beadspring benchmark
variable x index 1
@ -52,14 +52,14 @@ Memory usage per processor = 10.0339 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0.97027498 0.44484087 20.494523 22.394765 4.6721833
100 0.97400897 0.44134715 20.501052 22.403401 4.6879813
Loop time of 2.50452 on 4 procs for 100 steps with 128000 atoms
Loop time of 2.53108 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 0.524648 (20.948)
Bond time (%) = 0.266218 (10.6295)
Neigh time (%) = 0.772881 (30.8594)
Comm time (%) = 0.300915 (12.0149)
Outpt time (%) = 0.000822663 (0.0328471)
Other time (%) = 0.63904 (25.5154)
Pair time (%) = 0.525394 (20.7577)
Bond time (%) = 0.26664 (10.5346)
Neigh time (%) = 0.784977 (31.0135)
Comm time (%) = 0.315919 (12.4816)
Outpt time (%) = 0.000892997 (0.0352813)
Other time (%) = 0.637255 (25.1772)
Nlocal: 32000 ave 32015 max 31986 min
Histogram: 2 0 0 0 0 0 0 0 1 1

24
bench/log.22Jan08.chute.fixed.linux.1 → bench/log.21May08.chute.fixed.linux.1
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -28,23 +28,25 @@ neigh_modify exclude group bottom bottom
fix 1 all gravity 1.0 chute 26.0
fix 2 bottom freeze
fix 3 active nve/gran
fix 3 active nve/sphere
thermo_style granular
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo_modify norm no
thermo 100
run 100
Memory usage per processor = 34.1137 Mbytes
Step Atoms KinEng RotKEgrn Volume
Memory usage per processor = 33.1524 Mbytes
Step Atoms KinEng 1 Volume
0 32000 784139.13 1601.1263 29830.88
100 32000 784289.99 1571.0137 29831.804
Loop time of 1.96253 on 1 procs for 100 steps with 32000 atoms
Loop time of 1.90843 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 1.1289 (57.5225)
Neigh time (%) = 0.0840769 (4.2841)
Comm time (%) = 0.100157 (5.10344)
Outpt time (%) = 0.000550032 (0.0280267)
Other time (%) = 0.648851 (33.062)
Pair time (%) = 1.14373 (59.9301)
Neigh time (%) = 0.085242 (4.4666)
Comm time (%) = 0.0992136 (5.19869)
Outpt time (%) = 0.000527859 (0.0276593)
Other time (%) = 0.579724 (30.377)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

24
bench/log.22Jan08.chute.fixed.linux.4 → bench/log.21May08.chute.fixed.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -28,23 +28,25 @@ neigh_modify exclude group bottom bottom
fix 1 all gravity 1.0 chute 26.0
fix 2 bottom freeze
fix 3 active nve/gran
fix 3 active nve/sphere
thermo_style granular
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo_modify norm no
thermo 100
run 100
Memory usage per processor = 14.9911 Mbytes
Step Atoms KinEng RotKEgrn Volume
Memory usage per processor = 14.5608 Mbytes
Step Atoms KinEng 1 Volume
0 32000 784139.13 1601.1263 29830.88
100 32000 784289.99 1571.0137 29831.804
Loop time of 0.380859 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.390245 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.186777 (49.0411)
Neigh time (%) = 0.0192279 (5.04857)
Comm time (%) = 0.0684672 (17.9771)
Outpt time (%) = 0.000488818 (0.128346)
Other time (%) = 0.105898 (27.8049)
Pair time (%) = 0.180177 (46.1701)
Neigh time (%) = 0.019607 (5.02428)
Comm time (%) = 0.0798817 (20.4696)
Outpt time (%) = 0.000605583 (0.15518)
Other time (%) = 0.109975 (28.1809)
Nlocal: 8000 ave 8010 max 7990 min
Histogram: 2 0 0 0 0 0 0 0 0 2

24
bench/log.22Jan08.chute.scaled.linux.4 → bench/log.21May08.chute.scaled.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -38,23 +38,25 @@ neigh_modify exclude group bottom bottom
fix 1 all gravity 1.0 chute 26.0
fix 2 bottom freeze
fix 3 active nve/gran
fix 3 active nve/sphere
thermo_style granular
compute 1 all erotate/sphere
thermo_style custom step atoms ke c_1 vol
thermo_modify norm no
thermo 100
run 100
Memory usage per processor = 36.1567 Mbytes
Step Atoms KinEng RotKEgrn Volume
Memory usage per processor = 35.1222 Mbytes
Step Atoms KinEng 1 Volume
0 128000 3136556.5 6404.5051 119323.52
100 128000 3137160 6284.0549 119327.22
Loop time of 3.47138 on 4 procs for 100 steps with 128000 atoms
Loop time of 3.33027 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 1.57714 (45.4327)
Neigh time (%) = 0.0880994 (2.53788)
Comm time (%) = 0.309906 (8.92747)
Outpt time (%) = 0.00190902 (0.054993)
Other time (%) = 1.49432 (43.0469)
Pair time (%) = 1.5792 (47.4197)
Neigh time (%) = 0.089829 (2.69735)
Comm time (%) = 0.305364 (9.16934)
Outpt time (%) = 0.00202274 (0.0607381)
Other time (%) = 1.35385 (40.6529)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0

14
bench/log.22Jan08.eam.fixed.linux.1 → bench/log.21May08.eam.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# bulk Cu lattice
variable x index 20
@ -39,13 +39,13 @@ 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 11.4861 on 1 procs for 100 steps with 32000 atoms
Loop time of 11.5348 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 10.3396 (90.0179)
Neigh time (%) = 0.873706 (7.60662)
Comm time (%) = 0.0718901 (0.625887)
Outpt time (%) = 0.0004282 (0.00372798)
Other time (%) = 0.200537 (1.74591)
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)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

14
bench/log.22Jan08.eam.fixed.linux.4 → bench/log.21May08.eam.fixed.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# bulk Cu lattice
variable x index 20
@ -39,13 +39,13 @@ 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 3.00533 on 4 procs for 100 steps with 32000 atoms
Loop time of 3.02608 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 2.54989 (84.8455)
Neigh time (%) = 0.218561 (7.27242)
Comm time (%) = 0.183583 (6.10856)
Outpt time (%) = 0.00118673 (0.0394874)
Other time (%) = 0.0521147 (1.73407)
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)
Nlocal: 8000 ave 8008 max 7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1

14
bench/log.22Jan08.eam.scaled.linux.4 → bench/log.21May08.eam.scaled.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# bulk Cu lattice
variable x index 20
@ -39,13 +39,13 @@ 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 12.4187 on 4 procs for 100 steps with 128000 atoms
Loop time of 12.4201 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 10.5898 (85.2731)
Neigh time (%) = 0.97017 (7.81219)
Comm time (%) = 0.390233 (3.14231)
Outpt time (%) = 0.00154972 (0.012479)
Other time (%) = 0.466937 (3.75996)
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)
Nlocal: 32000 ave 32092 max 31914 min
Histogram: 1 0 0 1 0 1 0 0 0 1

14
bench/log.22Jan08.lj.fixed.linux.1 → bench/log.21May08.lj.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# 3d Lennard-Jones melt
variable x index 20
@ -36,13 +36,13 @@ 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 4.29901 on 1 procs for 100 steps with 32000 atoms
Loop time of 4.30842 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 3.70609 (86.208)
Neigh time (%) = 0.364576 (8.48046)
Comm time (%) = 0.0613043 (1.42601)
Outpt time (%) = 0.000224829 (0.00522977)
Other time (%) = 0.166815 (3.8803)
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)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

14
bench/log.22Jan08.lj.fixed.linux.4 → bench/log.21May08.lj.fixed.linux.4
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@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# 3d Lennard-Jones melt
variable x index 20
@ -36,13 +36,13 @@ 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 1.13074 on 4 procs for 100 steps with 32000 atoms
Loop time of 1.13315 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.864449 (76.4498)
Neigh time (%) = 0.0882651 (7.80595)
Comm time (%) = 0.146416 (12.9487)
Outpt time (%) = 0.000469029 (0.0414798)
Other time (%) = 0.0311421 (2.75413)
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)
Nlocal: 8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1

14
bench/log.22Jan08.lj.scaled.linux.4 → bench/log.21May08.lj.scaled.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# 3d Lennard-Jones melt
variable x index 20
@ -36,13 +36,13 @@ 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 4.83011 on 4 procs for 100 steps with 128000 atoms
Loop time of 4.8504 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 3.73327 (77.2916)
Neigh time (%) = 0.352578 (7.29959)
Comm time (%) = 0.343265 (7.10678)
Outpt time (%) = 0.000744462 (0.0154129)
Other time (%) = 0.400251 (8.28659)
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)
Nlocal: 32000 ave 32060 max 31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1

26
bench/log.22Jan08.rhodo.fixed.linux.1 → bench/log.21May08.rhodo.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# Rhodopsin model
units real
@ -57,30 +57,30 @@ 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 = 37.3083 (sec) ----------------
---------------- Step 50 ----- CPU = 37.2713 (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 = 75.1703 (sec) ----------------
---------------- Step 100 ----- CPU = 75.1959 (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 75.1704 on 1 procs for 100 steps with 32000 atoms
Loop time of 75.1959 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 55.4333 (73.7434)
Bond time (%) = 2.73595 (3.63967)
Kspce time (%) = 6.22079 (8.27558)
Neigh time (%) = 8.40617 (11.1828)
Comm time (%) = 0.20465 (0.272248)
Outpt time (%) = 0.000381947 (0.000508108)
Other time (%) = 2.16921 (2.88573)
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)
FFT time (% of Kspce) = 0.4386 (7.05055)
FFT Gflps 3d 1d-only = 1.1849 1.72142
FFT time (% of Kspce) = 0.433197 (6.95468)
FFT Gflps 3d 1d-only = 1.19968 1.74734
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

26
bench/log.22Jan08.rhodo.fixed.linux.4 → bench/log.21May08.rhodo.fixed.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# Rhodopsin model
units real
@ -57,30 +57,30 @@ 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 = 9.2501 (sec) ----------------
---------------- Step 50 ----- CPU = 9.3719 (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 = 18.7659 (sec) ----------------
---------------- Step 100 ----- CPU = 19.0243 (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 18.7664 on 4 procs for 100 steps with 32000 atoms
Loop time of 19.025 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 12.4306 (66.2387)
Bond time (%) = 0.672617 (3.58415)
Kspce time (%) = 2.40555 (12.8184)
Neigh time (%) = 1.92536 (10.2596)
Comm time (%) = 0.438069 (2.33432)
Outpt time (%) = 0.00159127 (0.00847933)
Other time (%) = 0.892596 (4.75635)
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)
FFT time (% of Kspce) = 0.331501 (13.7806)
FFT Gflps 3d 1d-only = 1.56771 6.70967
FFT time (% of Kspce) = 0.410454 (16.3694)
FFT Gflps 3d 1d-only = 1.26615 6.83721
Nlocal: 8000 ave 8143 max 7933 min
Histogram: 1 2 0 0 0 0 0 0 0 1

26
bench/log.22Jan08.rhodo.scaled.linux.4 → bench/log.21May08.rhodo.scaled.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (22 Jan 2008)
LAMMPS (21 May 2008)
# Rhodopsin model
variable x index 1
@ -78,30 +78,30 @@ 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 = 38.3008 (sec) ----------------
---------------- Step 50 ----- CPU = 36.7269 (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 = 78.1279 (sec) ----------------
---------------- Step 100 ----- CPU = 75.0337 (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 78.1285 on 4 procs for 100 steps with 128000 atoms
Loop time of 75.0342 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 53.1309 (68.0045)
Bond time (%) = 2.72833 (3.49211)
Kspce time (%) = 9.81881 (12.5675)
Neigh time (%) = 8.04447 (10.2965)
Comm time (%) = 0.981682 (1.2565)
Outpt time (%) = 0.00180387 (0.00230886)
Other time (%) = 3.42247 (4.38057)
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)
FFT time (% of Kspce) = 1.67033 (17.0115)
FFT Gflps 3d 1d-only = 1.43374 5.81408
FFT time (% of Kspce) = 1.65796 (20.2779)
FFT Gflps 3d 1d-only = 1.44443 6.12502
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0