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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4714 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-09-06 19:36:39 +00:00
parent 0d3cb6da6b
commit 61e95d3ab6
15 changed files with 163 additions and 163 deletions
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16
bench/log.15Jan10.chain.fixed.linux.1 → bench/log.10Sep10.chain.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# 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 0.9729966 0.4361122 20.507698 22.40326 4.6548819
Loop time of 1.90831 on 1 procs for 100 steps with 32000 atoms
Loop time of 1.88908 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 0.441165 (23.118)
Bond time (%) = 0.289828 (15.1876)
Neigh time (%) = 0.70849 (37.1265)
Comm time (%) = 0.057091 (2.9917)
Outpt time (%) = 0.000185966 (0.00974507)
Other time (%) = 0.411554 (21.5664)
Pair time (%) = 0.444468 (23.5283)
Bond time (%) = 0.293589 (15.5413)
Neigh time (%) = 0.685171 (36.27)
Comm time (%) = 0.0576162 (3.04996)
Outpt time (%) = 0.000181913 (0.00962972)
Other time (%) = 0.408057 (21.6008)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

16
bench/log.15Jan10.chain.fixed.linux.4 → bench/log.10Sep10.chain.fixed.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# 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 0.97145835 0.43803883 20.502691 22.397872 4.626988
Loop time of 0.503127 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.437537 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.0849311 (16.8807)
Bond time (%) = 0.0588253 (11.6919)
Neigh time (%) = 0.164552 (32.7059)
Comm time (%) = 0.0952742 (18.9364)
Outpt time (%) = 0.000495017 (0.098388)
Other time (%) = 0.0990493 (19.6867)
Pair time (%) = 0.0835259 (19.09)
Bond time (%) = 0.0587637 (13.4306)
Neigh time (%) = 0.158699 (36.2711)
Comm time (%) = 0.0484382 (11.0707)
Outpt time (%) = 0.000112474 (0.0257062)
Other time (%) = 0.0879969 (20.1119)
Nlocal: 8000 ave 8030 max 7974 min
Histogram: 1 0 0 1 0 1 0 0 0 1

16
bench/log.15Jan10.chain.scaled.linux.4 → bench/log.10Sep10.chain.scaled.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# 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 0.97682955 0.44239968 20.500229 22.407862 4.6527025
Loop time of 2.54416 on 4 procs for 100 steps with 128000 atoms
Loop time of 2.44443 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 0.515168 (20.2491)
Bond time (%) = 0.346376 (13.6146)
Neigh time (%) = 0.768115 (30.1914)
Comm time (%) = 0.288478 (11.3388)
Outpt time (%) = 0.000588775 (0.0231422)
Other time (%) = 0.62543 (24.583)
Pair time (%) = 0.512437 (20.9635)
Bond time (%) = 0.34535 (14.128)
Neigh time (%) = 0.750835 (30.7162)
Comm time (%) = 0.225137 (9.2102)
Outpt time (%) = 0.000238776 (0.00976818)
Other time (%) = 0.61043 (24.9723)
Nlocal: 32000 ave 32015 max 31983 min
Histogram: 1 0 1 0 0 0 0 0 1 1

14
bench/log.15Jan10.chute.fixed.linux.1 → bench/log.10Sep10.chute.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -42,13 +42,13 @@ 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 1.64068 on 1 procs for 100 steps with 32000 atoms
Loop time of 1.60559 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 0.911779 (55.5732)
Neigh time (%) = 0.0715709 (4.36227)
Comm time (%) = 0.0714557 (4.35525)
Outpt time (%) = 0.00057888 (0.0352829)
Other time (%) = 0.585296 (35.674)
Pair time (%) = 0.895255 (55.7587)
Neigh time (%) = 0.0694721 (4.32689)
Comm time (%) = 0.0682392 (4.25011)
Outpt time (%) = 0.000529051 (0.0329506)
Other time (%) = 0.572093 (35.6314)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

14
bench/log.15Jan10.chute.fixed.linux.4 → bench/log.10Sep10.chute.fixed.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -42,13 +42,13 @@ 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 0.325478 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.277719 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.14207 (43.6497)
Neigh time (%) = 0.0174815 (5.37102)
Comm time (%) = 0.0710311 (21.8236)
Outpt time (%) = 0.000512004 (0.157308)
Other time (%) = 0.0943834 (28.9984)
Pair time (%) = 0.137333 (49.4503)
Neigh time (%) = 0.0172272 (6.20312)
Comm time (%) = 0.0410517 (14.7818)
Outpt time (%) = 0.000243425 (0.0876517)
Other time (%) = 0.0818638 (29.4772)
Nlocal: 8000 ave 8010 max 7990 min
Histogram: 2 0 0 0 0 0 0 0 0 2

14
bench/log.15Jan10.chute.scaled.linux.4 → bench/log.10Sep10.chute.scaled.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -52,13 +52,13 @@ 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 2.84721 on 4 procs for 100 steps with 128000 atoms
Loop time of 2.81255 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 1.14766 (40.3083)
Neigh time (%) = 0.0711539 (2.49907)
Comm time (%) = 0.270077 (9.48566)
Outpt time (%) = 0.00183529 (0.0644591)
Other time (%) = 1.35648 (47.6425)
Pair time (%) = 1.14575 (40.7373)
Neigh time (%) = 0.070235 (2.4972)
Comm time (%) = 0.247361 (8.79492)
Outpt time (%) = 0.00147456 (0.0524279)
Other time (%) = 1.34772 (47.9182)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0

14
bench/log.15Jan10.eam.fixed.linux.1 → bench/log.10Sep10.eam.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# bulk Cu lattice
variable x index 1
@ -46,13 +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 11.3292 on 1 procs for 100 steps with 32000 atoms
Loop time of 11.4134 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 10.1802 (89.8578)
Neigh time (%) = 0.86976 (7.67717)
Comm time (%) = 0.0717678 (0.633477)
Outpt time (%) = 0.00044179 (0.00389957)
Other time (%) = 0.207053 (1.82761)
Pair time (%) = 10.2719 (89.9988)
Neigh time (%) = 0.870639 (7.62822)
Comm time (%) = 0.071027 (0.622312)
Outpt time (%) = 0.000430107 (0.00376844)
Other time (%) = 0.19938 (1.74689)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

14
bench/log.15Jan10.eam.fixed.linux.4 → bench/log.10Sep10.eam.fixed.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# bulk Cu lattice
variable x index 1
@ -46,13 +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 2.93381 on 4 procs for 100 steps with 32000 atoms
Loop time of 2.83686 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 2.51382 (85.6844)
Neigh time (%) = 0.215437 (7.34327)
Comm time (%) = 0.150149 (5.1179)
Outpt time (%) = 0.000872076 (0.029725)
Other time (%) = 0.053533 (1.82469)
Pair time (%) = 2.47209 (87.1416)
Neigh time (%) = 0.216486 (7.63117)
Comm time (%) = 0.102601 (3.61672)
Outpt time (%) = 0.000239313 (0.00843582)
Other time (%) = 0.0454471 (1.60202)
Nlocal: 8000 ave 8008 max 7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1

14
bench/log.15Jan10.eam.scaled.linux.4 → bench/log.10Sep10.eam.scaled.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# bulk Cu lattice
variable x index 1
@ -46,13 +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 12.2389 on 4 procs for 100 steps with 128000 atoms
Loop time of 12.1219 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 10.4368 (85.2756)
Neigh time (%) = 0.957641 (7.82459)
Comm time (%) = 0.379168 (3.09807)
Outpt time (%) = 0.00148249 (0.0121129)
Other time (%) = 0.463806 (3.78962)
Pair time (%) = 10.388 (85.696)
Neigh time (%) = 0.970104 (8.00291)
Comm time (%) = 0.309309 (2.55166)
Outpt time (%) = 0.00056392 (0.00465208)
Other time (%) = 0.453939 (3.74479)
Nlocal: 32000 ave 32092 max 31914 min
Histogram: 1 0 0 1 0 1 0 0 0 1

14
bench/log.15Jan10.lj.fixed.linux.1 → bench/log.10Sep10.lj.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# 3d Lennard-Jones melt
variable x index 1
@ -43,13 +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 4.23086 on 1 procs for 100 steps with 32000 atoms
Loop time of 4.23911 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 3.6458 (86.1715)
Neigh time (%) = 0.356836 (8.43412)
Comm time (%) = 0.0593712 (1.40329)
Outpt time (%) = 0.000228167 (0.00539291)
Other time (%) = 0.16863 (3.98571)
Pair time (%) = 3.65005 (86.1043)
Neigh time (%) = 0.358313 (8.45255)
Comm time (%) = 0.0616844 (1.45513)
Outpt time (%) = 0.000219822 (0.00518557)
Other time (%) = 0.168838 (3.98286)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

14
bench/log.15Jan10.lj.fixed.linux.4 → bench/log.10Sep10.lj.fixed.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# 3d Lennard-Jones melt
variable x index 1
@ -43,13 +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 1.12234 on 4 procs for 100 steps with 32000 atoms
Loop time of 1.08693 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.862278 (76.8285)
Neigh time (%) = 0.0890406 (7.93347)
Comm time (%) = 0.138258 (12.3187)
Outpt time (%) = 0.000519693 (0.0463043)
Other time (%) = 0.0322458 (2.87308)
Pair time (%) = 0.862853 (79.3841)
Neigh time (%) = 0.0901618 (8.29506)
Comm time (%) = 0.104805 (9.64223)
Outpt time (%) = 0.00012809 (0.0117846)
Other time (%) = 0.0289862 (2.66678)
Nlocal: 8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1

14
bench/log.15Jan10.lj.scaled.linux.4 → bench/log.10Sep10.lj.scaled.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# 3d Lennard-Jones melt
variable x index 1
@ -43,13 +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 4.80026 on 4 procs for 100 steps with 128000 atoms
Loop time of 4.71979 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 3.70192 (77.1193)
Neigh time (%) = 0.349664 (7.28428)
Comm time (%) = 0.353153 (7.35695)
Outpt time (%) = 0.000678301 (0.0141305)
Other time (%) = 0.394836 (8.2253)
Pair time (%) = 3.69683 (78.3262)
Neigh time (%) = 0.352295 (7.46421)
Comm time (%) = 0.27812 (5.89264)
Outpt time (%) = 0.000311732 (0.00660479)
Other time (%) = 0.392233 (8.31039)
Nlocal: 32000 ave 32060 max 31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1

50
bench/log.15Jan10.rhodo.fixed.linux.1 → bench/log.10Sep10.rhodo.fixed.linux.1
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# Rhodopsin model
units real
@ -36,7 +36,7 @@ fix 1 all shake 0.0001 5 0 m 1.0 a 232
3633 = # of size 3 clusters
747 = # of size 4 clusters
4233 = # of frozen angles
fix 2 all npt 300.0 300.0 100.0 aniso NULL NULL NULL NULL 0.0 0.0 1000.0
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
special_bonds charmm
@ -58,30 +58,30 @@ PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030
Volume = 307995.0335
---------------- Step 50 ----- CPU = 32.0339 (sec) ----------------
TotEng = -25330.0568 KinEng = 21501.0002 Temp = 299.8229
PotEng = -46831.0570 E_bond = 2471.7010 E_angle = 10836.4976
E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2862
E_coul = 206793.4381 E_long = -270406.1593 Press = 237.6631
Volume = 308031.6773
---------------- Step 100 ----- CPU = 64.9190 (sec) ----------------
TotEng = -25290.7397 KinEng = 21592.0095 Temp = 301.0920
PotEng = -46882.7492 E_bond = 2567.9819 E_angle = 10781.9426
E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4966
E_coul = 206655.0358 E_long = -270400.7390 Press = 6.9488
Volume = 308134.2294
Loop time of 64.9191 on 1 procs for 100 steps with 32000 atoms
---------------- Step 50 ----- CPU = 31.7800 (sec) ----------------
TotEng = -25330.0783 KinEng = 21501.0023 Temp = 299.8230
PotEng = -46831.0806 E_bond = 2471.7004 E_angle = 10836.4977
E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2753
E_coul = 206793.4044 E_long = -270406.1594 Press = 237.6744
Volume = 308031.5641
---------------- Step 100 ----- CPU = 64.5301 (sec) ----------------
TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920
PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408
E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804
E_coul = 206654.9995 E_long = -270400.7389 Press = 6.9875
Volume = 308133.9900
Loop time of 64.5302 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 46.2857 (71.2975)
Bond time (%) = 2.89318 (4.45659)
Kspce time (%) = 6.096 (9.39015)
Neigh time (%) = 7.11072 (10.9532)
Comm time (%) = 0.187559 (0.288912)
Outpt time (%) = 0.000407934 (0.000628373)
Other time (%) = 2.34552 (3.61298)
Pair time (%) = 46.3691 (71.8564)
Bond time (%) = 2.88541 (4.4714)
Kspce time (%) = 6.09222 (9.44088)
Neigh time (%) = 6.59142 (10.2145)
Comm time (%) = 0.18323 (0.283944)
Outpt time (%) = 0.000371933 (0.000576371)
Other time (%) = 2.40847 (3.73231)
FFT time (% of Kspce) = 0.435581 (7.14536)
FFT Gflps 3d (1d only) = 1.19311 1.73673
FFT time (% of Kspce) = 0.434537 (7.13265)
FFT Gflps 3d (1d only) = 1.19598 1.70446
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -90,7 +90,7 @@ Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.20281e+07 ave 1.20281e+07 max 1.20281e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 12028098
Total # of neighbors = 12028107
Ave neighs/atom = 375.878
Ave special neighs/atom = 7.43187
Neighbor list builds = 11

52
bench/log.15Jan10.rhodo.fixed.linux.4 → bench/log.10Sep10.rhodo.fixed.linux.4
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@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# Rhodopsin model
units real
@ -36,7 +36,7 @@ fix 1 all shake 0.0001 5 0 m 1.0 a 232
3633 = # of size 3 clusters
747 = # of size 4 clusters
4233 = # of frozen angles
fix 2 all npt 300.0 300.0 100.0 aniso NULL NULL NULL NULL 0.0 0.0 1000.0
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
special_bonds charmm
@ -58,39 +58,39 @@ PotEng = -46801.0368 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207021.6603 E_long = -270399.5000 Press = -142.6030
Volume = 307995.0335
---------------- Step 50 ----- CPU = 8.4471 (sec) ----------------
TotEng = -25330.0567 KinEng = 21501.0002 Temp = 299.8229
PotEng = -46831.0569 E_bond = 2471.7010 E_angle = 10836.4976
E_dihed = 5239.6302 E_impro = 227.1217 E_vdwl = -1993.2862
E_coul = 206793.4381 E_long = -270406.1593 Press = 237.6631
Volume = 308031.6773
---------------- Step 100 ----- CPU = 17.2158 (sec) ----------------
TotEng = -25290.7397 KinEng = 21592.0095 Temp = 301.0920
PotEng = -46882.7492 E_bond = 2567.9819 E_angle = 10781.9426
E_dihed = 5198.7430 E_impro = 216.7831 E_vdwl = -1902.4966
E_coul = 206655.0358 E_long = -270400.7390 Press = 6.9488
Volume = 308134.2294
Loop time of 17.2163 on 4 procs for 100 steps with 32000 atoms
---------------- Step 50 ----- CPU = 8.2303 (sec) ----------------
TotEng = -25330.0783 KinEng = 21501.0023 Temp = 299.8230
PotEng = -46831.0806 E_bond = 2471.7004 E_angle = 10836.4977
E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2753
E_coul = 206793.4044 E_long = -270406.1594 Press = 237.6744
Volume = 308031.5641
---------------- Step 100 ----- CPU = 16.7709 (sec) ----------------
TotEng = -25290.7642 KinEng = 21592.0080 Temp = 301.0920
PotEng = -46882.7722 E_bond = 2567.9806 E_angle = 10781.9408
E_dihed = 5198.7431 E_impro = 216.7832 E_vdwl = -1902.4804
E_coul = 206654.9995 E_long = -270400.7389 Press = 6.9875
Volume = 308133.9900
Loop time of 16.771 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 11.2337 (65.2502)
Bond time (%) = 0.689357 (4.0041)
Kspce time (%) = 2.22834 (12.9432)
Neigh time (%) = 1.72487 (10.0188)
Comm time (%) = 0.439415 (2.55233)
Outpt time (%) = 0.00139344 (0.00809373)
Other time (%) = 0.899235 (5.22318)
Pair time (%) = 11.2592 (67.1347)
Bond time (%) = 0.685832 (4.08939)
Kspce time (%) = 2.03664 (12.1438)
Neigh time (%) = 1.60447 (9.56693)
Comm time (%) = 0.334371 (1.99374)
Outpt time (%) = 0.00025332 (0.00151046)
Other time (%) = 0.850284 (5.06997)
FFT time (% of Kspce) = 0.290461 (13.0348)
FFT Gflps 3d (1d only) = 1.78922 6.55107
FFT time (% of Kspce) = 0.194679 (9.55886)
FFT Gflps 3d (1d only) = 2.6695 6.75898
Nlocal: 8000 ave 8143 max 7933 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Nghost: 22733.5 ave 22769 max 22693 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs: 3.00702e+06 ave 3.0975e+06 max 2.96493e+06 min
Neighs: 3.00703e+06 ave 3.0975e+06 max 2.96493e+06 min
Histogram: 1 2 0 0 0 0 0 0 0 1
Total # of neighbors = 12028098
Total # of neighbors = 12028107
Ave neighs/atom = 375.878
Ave special neighs/atom = 7.43187
Neighbor list builds = 11

50
bench/log.15Jan10.rhodo.scaled.linux.4 → bench/log.10Sep10.rhodo.scaled.linux.4
View File

@ -1,4 +1,4 @@
LAMMPS (15 Jan 2010)
LAMMPS (10 Sep 2010)
# Rhodopsin model
variable x index 1
@ -57,7 +57,7 @@ fix 1 all shake 0.0001 5 0 m 1.0 a 232
14532 = # of size 3 clusters
2988 = # of size 4 clusters
16932 = # of frozen angles
fix 2 all npt 300.0 300.0 100.0 aniso NULL NULL NULL NULL 0.0 0.0 1000.0
fix 2 all npt temp 300.0 300.0 100.0 z 0.0 0.0 1000.0 mtk no pchain 0 tchain 1
special_bonds charmm
@ -79,30 +79,30 @@ PotEng = -187204.8077 E_bond = 10151.9760 E_angle = 43685.4968
E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537
E_coul = 827025.3556 E_long = -1080537.3748 Press = -142.3084
Volume = 1231980.1340
---------------- Step 50 ----- CPU = 33.7697 (sec) ----------------
TotEng = -101320.2398 KinEng = 86003.4785 Temp = 299.8118
PotEng = -187323.7183 E_bond = 9887.1094 E_angle = 43346.7937
E_dihed = 20958.7044 E_impro = 908.4714 E_vdwl = -7973.4916
E_coul = 826113.2215 E_long = -1080564.5271 Press = 237.9863
Volume = 1232126.6405
---------------- Step 100 ----- CPU = 68.8905 (sec) ----------------
TotEng = -101158.0547 KinEng = 86355.6350 Temp = 301.0394
PotEng = -187513.6897 E_bond = 10272.0754 E_angle = 43128.6542
E_dihed = 20793.9772 E_impro = 867.0829 E_vdwl = -7586.7862
E_coul = 825555.6359 E_long = -1080544.3291 Press = 15.1782
Volume = 1232536.8059
Loop time of 68.8909 on 4 procs for 100 steps with 128000 atoms
---------------- Step 50 ----- CPU = 32.9583 (sec) ----------------
TotEng = -101320.2611 KinEng = 86003.4849 Temp = 299.8118
PotEng = -187323.7460 E_bond = 9887.1072 E_angle = 43346.7920
E_dihed = 20958.7034 E_impro = 908.4715 E_vdwl = -7973.4456
E_coul = 826113.1533 E_long = -1080564.5278 Press = 238.0165
Volume = 1232126.1854
---------------- Step 100 ----- CPU = 67.2708 (sec) ----------------
TotEng = -101158.1519 KinEng = 86355.6231 Temp = 301.0394
PotEng = -187513.7749 E_bond = 10272.0700 E_angle = 43128.6453
E_dihed = 20793.9768 E_impro = 867.0826 E_vdwl = -7586.7196
E_coul = 825555.5006 E_long = -1080544.3306 Press = 15.2192
Volume = 1232535.8453
Loop time of 67.2712 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 46.1299 (66.9607)
Bond time (%) = 2.90114 (4.21121)
Kspce time (%) = 8.32531 (12.0848)
Neigh time (%) = 7.06748 (10.2589)
Comm time (%) = 0.899294 (1.30539)
Outpt time (%) = 0.00150454 (0.00218395)
Other time (%) = 3.56634 (5.1768)
Pair time (%) = 45.8103 (68.0979)
Bond time (%) = 2.8855 (4.28936)
Kspce time (%) = 7.55695 (11.2335)
Neigh time (%) = 6.5594 (9.75068)
Comm time (%) = 0.880104 (1.30829)
Outpt time (%) = 0.000582039 (0.000865213)
Other time (%) = 3.57839 (5.31935)
FFT time (% of Kspce) = 1.47549 (17.7229)
FFT Gflps 3d (1d only) = 1.62306 6.12053
FFT time (% of Kspce) = 1.19838 (15.858)
FFT Gflps 3d (1d only) = 1.99837 6.14282
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0
@ -111,7 +111,7 @@ Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 1.20281e+07 ave 1.20572e+07 max 1.1999e+07 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Total # of neighbors = 48112460
Total # of neighbors = 48112468
Ave neighs/atom = 375.879
Ave special neighs/atom = 7.43187
Neighbor list builds = 11