lijiext
/
lammps
mirror of https://github.com/lammps/lammps.git
1
0
Fork 1
Code Issues Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13468 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-05-15 17:23:18 +00:00
parent 6106843d57
commit b206e23b33
15 changed files with 208 additions and 157 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

22
bench/log.1Feb14.chain.fixed.linux.1 → bench/log.15May15.chain.fixed.icc.1
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# FENE beadspring benchmark
units lj
@ -36,18 +36,22 @@ thermo 100
timestep 0.012
run 100
Memory usage per processor = 11.5156 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 1 steps, check yes
master list distance cutoff = 1.52
Memory usage per processor = 11.5189 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 1.00129 on 1 procs for 100 steps with 32000 atoms
Loop time of 0.978717 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 0.201344 (20.1083)
Bond time (%) = 0.0870376 (8.69251)
Neigh time (%) = 0.45714 (45.6549)
Comm time (%) = 0.0338521 (3.38083)
Outpt time (%) = 0.000102043 (0.0101911)
Other time (%) = 0.221819 (22.1532)
Pair time (%) = 0.195673 (19.9928)
Bond time (%) = 0.0878832 (8.97943)
Neigh time (%) = 0.448004 (45.7746)
Comm time (%) = 0.0329976 (3.37152)
Outpt time (%) = 0.000105143 (0.0107429)
Other time (%) = 0.214054 (21.8709)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
bench/log.1Feb14.chain.fixed.linux.4 → bench/log.15May15.chain.fixed.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# FENE beadspring benchmark
units lj
@ -36,18 +36,22 @@ thermo 100
timestep 0.012
run 100
Memory usage per processor = 4.85536 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 1 steps, check yes
master list distance cutoff = 1.52
Memory usage per processor = 3.91518 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 0.274804 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.274371 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.0507675 (18.4741)
Bond time (%) = 0.0225385 (8.20169)
Neigh time (%) = 0.121537 (44.2269)
Comm time (%) = 0.0207262 (7.54219)
Outpt time (%) = 8.74996e-05 (0.0318408)
Other time (%) = 0.0591468 (21.5233)
Pair time (%) = 0.0504887 (18.4016)
Bond time (%) = 0.0229129 (8.35106)
Neigh time (%) = 0.119957 (43.7206)
Comm time (%) = 0.020835 (7.59373)
Outpt time (%) = 5.74589e-05 (0.0209421)
Other time (%) = 0.0601202 (21.912)
Nlocal: 8000 ave 8030 max 7974 min
Histogram: 1 0 0 1 0 1 0 0 0 1

22
bench/log.1Feb14.chain.scaled.linux.4 → bench/log.15May15.chain.scaled.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# FENE beadspring benchmark
variable x index 1
@ -52,18 +52,22 @@ thermo 100
timestep 0.012
run 100
Memory usage per processor = 13.4806 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 1 steps, check yes
master list distance cutoff = 1.52
Memory usage per processor = 12.8735 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 1.16627 on 4 procs for 100 steps with 128000 atoms
Loop time of 1.19919 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 0.224354 (19.2369)
Bond time (%) = 0.0961447 (8.24378)
Neigh time (%) = 0.510646 (43.7846)
Comm time (%) = 0.0876382 (7.5144)
Outpt time (%) = 0.000156462 (0.0134156)
Other time (%) = 0.24733 (21.207)
Pair time (%) = 0.227794 (18.9957)
Bond time (%) = 0.0981662 (8.18606)
Neigh time (%) = 0.527868 (44.0188)
Comm time (%) = 0.0980042 (8.17255)
Outpt time (%) = 0.000200272 (0.0167006)
Other time (%) = 0.247155 (20.6102)
Nlocal: 32000 ave 32015 max 31983 min
Histogram: 1 0 1 0 0 0 0 0 1 1

22
bench/log.1Feb14.chute.fixed.linux.1 → bench/log.15May15.chute.fixed.icc.1
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -6,7 +6,7 @@ units lj
atom_style sphere
boundary p p fs
newton off
communicate single vel yes
comm_modify vel yes
read_data data.chute
orthogonal box = (0 0 0) to (40 20 37.2886)
@ -40,17 +40,21 @@ thermo_modify norm no
thermo 100
run 100
Memory usage per processor = 21.4184 Mbytes
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 1.1
Memory usage per processor = 15.567 Mbytes
Step Atoms KinEng 1 Volume
0 32000 784139.13 1601.1263 29833.783
100 32000 784292.08 1571.0968 29834.707
Loop time of 0.540977 on 1 procs for 100 steps with 32000 atoms
Loop time of 0.539647 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 0.330571 (61.1064)
Neigh time (%) = 0.0416589 (7.70067)
Comm time (%) = 0.018239 (3.3715)
Outpt time (%) = 0.000189066 (0.034949)
Other time (%) = 0.150319 (27.7865)
Pair time (%) = 0.328789 (60.9267)
Neigh time (%) = 0.0401711 (7.44397)
Comm time (%) = 0.0179052 (3.31795)
Outpt time (%) = 0.00019908 (0.0368907)
Other time (%) = 0.152582 (28.2745)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

22
bench/log.1Feb14.chute.fixed.linux.4 → bench/log.15May15.chute.fixed.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -6,7 +6,7 @@ units lj
atom_style sphere
boundary p p fs
newton off
communicate single vel yes
comm_modify vel yes
read_data data.chute
orthogonal box = (0 0 0) to (40 20 37.2886)
@ -40,17 +40,21 @@ thermo_modify norm no
thermo 100
run 100
Memory usage per processor = 10.7034 Mbytes
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 1.1
Memory usage per processor = 6.81783 Mbytes
Step Atoms KinEng 1 Volume
0 32000 784139.13 1601.1263 29833.783
100 32000 784292.08 1571.0968 29834.707
Loop time of 0.133553 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.146584 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.0669281 (50.1135)
Neigh time (%) = 0.01061 (7.9444)
Comm time (%) = 0.0142241 (10.6505)
Outpt time (%) = 9.28044e-05 (0.0694888)
Other time (%) = 0.041698 (31.2221)
Pair time (%) = 0.0737562 (50.3167)
Neigh time (%) = 0.0105147 (7.17314)
Comm time (%) = 0.0147474 (10.0607)
Outpt time (%) = 0.000131965 (0.0900267)
Other time (%) = 0.0474337 (32.3594)
Nlocal: 8000 ave 8008 max 7992 min
Histogram: 2 0 0 0 0 0 0 0 0 2

24
bench/log.1Feb14.chute.scaled.linux.4 → bench/log.15May15.chute.scaled.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# LAMMPS benchmark of granular flow
# chute flow of 32000 atoms with frozen base at 26 degrees
@ -9,7 +9,7 @@ units lj
atom_style sphere
boundary p p fs
newton off
communicate single vel yes
comm_modify vel yes
read_data data.chute
orthogonal box = (0 0 0) to (40 20 37.2886)
@ -22,7 +22,7 @@ read_data data.chute
replicate $x $y 1
replicate 2 $y 1
replicate 2 2 1
orthogonal box = (0 0 0) to (80 40 37.2923)
orthogonal box = (0 0 0) to (80 40 37.2922)
2 by 2 by 1 MPI processor grid
128000 atoms
@ -50,17 +50,21 @@ thermo_modify norm no
thermo 100
run 100
Memory usage per processor = 22.3334 Mbytes
Neighbor list info ...
2 neighbor list requests
update every 1 steps, delay 0 steps, check yes
master list distance cutoff = 1.1
Memory usage per processor = 15.7007 Mbytes
Step Atoms KinEng 1 Volume
0 128000 3136556.5 6404.5051 119335.13
100 128000 3137168.3 6284.3873 119338.83
Loop time of 0.862817 on 4 procs for 100 steps with 128000 atoms
Loop time of 0.899154 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 0.518524 (60.0966)
Neigh time (%) = 0.0441293 (5.11455)
Comm time (%) = 0.057479 (6.66178)
Outpt time (%) = 0.000286222 (0.0331729)
Other time (%) = 0.242399 (28.0939)
Pair time (%) = 0.523338 (58.2033)
Neigh time (%) = 0.0433982 (4.82656)
Comm time (%) = 0.0642623 (7.14697)
Outpt time (%) = 0.000541449 (0.0602175)
Other time (%) = 0.267615 (29.7629)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0

20
bench/log.1Feb14.eam.fixed.linux.1 → bench/log.15May15.eam.fixed.icc.1
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# bulk Cu lattice
variable x index 1
@ -41,18 +41,22 @@ timestep 0.005
thermo 50
run 100
Memory usage per processor = 15.3727 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 5.95
Memory usage per processor = 10.2238 Mbytes
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 5.93175 on 1 procs for 100 steps with 32000 atoms
Loop time of 5.89995 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 5.20741 (87.7887)
Neigh time (%) = 0.618579 (10.4283)
Comm time (%) = 0.0310862 (0.524064)
Outpt time (%) = 0.000214815 (0.00362144)
Other time (%) = 0.0744634 (1.25533)
Pair time (%) = 5.21525 (88.3948)
Neigh time (%) = 0.579447 (9.82122)
Comm time (%) = 0.0302751 (0.513142)
Outpt time (%) = 0.000234127 (0.00396829)
Other time (%) = 0.0747423 (1.26683)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

20
bench/log.1Feb14.eam.fixed.linux.4 → bench/log.15May15.eam.fixed.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# bulk Cu lattice
variable x index 1
@ -41,18 +41,22 @@ timestep 0.005
thermo 50
run 100
Memory usage per processor = 4.92441 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 5.95
Memory usage per processor = 5.09629 Mbytes
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 1.57335 on 4 procs for 100 steps with 32000 atoms
Loop time of 1.57597 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 1.35199 (85.9304)
Neigh time (%) = 0.160176 (10.1806)
Comm time (%) = 0.0413526 (2.62832)
Outpt time (%) = 0.000119448 (0.00759193)
Other time (%) = 0.0197157 (1.2531)
Pair time (%) = 1.36786 (86.7953)
Neigh time (%) = 0.152391 (9.6697)
Comm time (%) = 0.0353726 (2.2445)
Outpt time (%) = 0.000111699 (0.00708766)
Other time (%) = 0.0202255 (1.28337)
Nlocal: 8000 ave 8008 max 7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1

20
bench/log.1Feb14.eam.scaled.linux.4 → bench/log.15May15.eam.scaled.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# bulk Cu lattice
variable x index 1
@ -41,18 +41,22 @@ timestep 0.005
thermo 50
run 100
Memory usage per processor = 15.2891 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 5.95
Memory usage per processor = 10.1402 Mbytes
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 6.55459 on 4 procs for 100 steps with 128000 atoms
Loop time of 6.4972 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 5.63064 (85.9037)
Neigh time (%) = 0.698691 (10.6596)
Comm time (%) = 0.123277 (1.88077)
Outpt time (%) = 0.000314116 (0.00479231)
Other time (%) = 0.101672 (1.55115)
Pair time (%) = 5.61297 (86.3906)
Neigh time (%) = 0.655333 (10.0864)
Comm time (%) = 0.130434 (2.00755)
Outpt time (%) = 0.000279069 (0.00429522)
Other time (%) = 0.0981811 (1.51113)
Nlocal: 32000 ave 32092 max 31914 min
Histogram: 1 0 0 1 0 1 0 0 0 1

20
bench/log.1Feb14.lj.fixed.linux.1 → bench/log.15May15.lj.fixed.icc.1
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# 3d Lennard-Jones melt
variable x index 1
@ -39,17 +39,21 @@ neigh_modify delay 0 every 20 check no
fix 1 all nve
run 100
Memory usage per processor = 13.2266 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check no
master list distance cutoff = 2.8
Memory usage per processor = 8.21387 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 2.26599 on 1 procs for 100 steps with 32000 atoms
Loop time of 2.25588 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 1.92891 (85.1244)
Neigh time (%) = 0.252641 (11.1493)
Comm time (%) = 0.0243704 (1.07549)
Outpt time (%) = 0.000110865 (0.00489256)
Other time (%) = 0.059957 (2.64596)
Pair time (%) = 1.93512 (85.7815)
Neigh time (%) = 0.236483 (10.483)
Comm time (%) = 0.0239627 (1.06224)
Outpt time (%) = 0.000118017 (0.00523155)
Other time (%) = 0.0601869 (2.66801)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

20
bench/log.1Feb14.lj.fixed.linux.4 → bench/log.15May15.lj.fixed.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# 3d Lennard-Jones melt
variable x index 1
@ -39,17 +39,21 @@ neigh_modify delay 0 every 20 check no
fix 1 all nve
run 100
Memory usage per processor = 4.31282 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check no
master list distance cutoff = 2.8
Memory usage per processor = 4.09506 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 0.628341 on 4 procs for 100 steps with 32000 atoms
Loop time of 0.623887 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 0.505093 (80.3851)
Neigh time (%) = 0.0659957 (10.5032)
Comm time (%) = 0.0406293 (6.46611)
Outpt time (%) = 8.43406e-05 (0.0134227)
Other time (%) = 0.016539 (2.63216)
Pair time (%) = 0.50691 (81.2504)
Neigh time (%) = 0.0619052 (9.92251)
Comm time (%) = 0.0389298 (6.23989)
Outpt time (%) = 5.85914e-05 (0.00939135)
Other time (%) = 0.0160829 (2.57785)
Nlocal: 8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1

20
bench/log.1Feb14.lj.scaled.linux.4 → bench/log.15May15.lj.scaled.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# 3d Lennard-Jones melt
variable x index 1
@ -39,17 +39,21 @@ neigh_modify delay 0 every 20 check no
fix 1 all nve
run 100
Memory usage per processor = 13.1495 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 20 steps, delay 0 steps, check no
master list distance cutoff = 2.8
Memory usage per processor = 8.13678 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 2.54147 on 4 procs for 100 steps with 128000 atoms
Loop time of 2.53011 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 2.08305 (81.9623)
Neigh time (%) = 0.258072 (10.1545)
Comm time (%) = 0.116279 (4.57528)
Outpt time (%) = 0.000139415 (0.00548562)
Other time (%) = 0.0839326 (3.30252)
Pair time (%) = 2.09024 (82.6146)
Neigh time (%) = 0.24414 (9.64939)
Comm time (%) = 0.111739 (4.41638)
Outpt time (%) = 0.000135601 (0.00535947)
Other time (%) = 0.0838551 (3.31428)
Nlocal: 32000 ave 32060 max 31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1

35
bench/log.1Feb14.rhodo.fixed.linux.1 → bench/log.15May15.rhodo.fixed.icc.1
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# Rhodopsin model
units real
@ -63,37 +63,38 @@ PPPM initialization ...
estimated relative force accuracy = 0.000107051
using double precision FFTs
3d grid and FFT values/proc = 41070 25600
Memory usage per processor = 139.238 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 12
Memory usage per processor = 91.7487 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397
PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035
Volume = 307995.0335
---------------- Step 50 ----- CPU = 17.8100 (sec) ----------------
---------------- Step 50 ----- CPU = 17.3751 (sec) ----------------
TotEng = -25330.0828 KinEng = 21501.0029 Temp = 299.8230
PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975
E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754
E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701
Volume = 308031.5639
---------------- Step 100 ----- CPU = 36.2348 (sec) ----------------
TotEng = -25290.7592 KinEng = 21592.0117 Temp = 301.0920
---------------- Step 100 ----- CPU = 35.3771 (sec) ----------------
TotEng = -25290.7593 KinEng = 21592.0117 Temp = 301.0920
PotEng = -46882.7709 E_bond = 2567.9807 E_angle = 10781.9408
E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783
E_coul = 206659.2327 E_long = -270404.9733 Press = 6.9960
E_coul = 206659.2326 E_long = -270404.9733 Press = 6.9960
Volume = 308133.9888
Loop time of 36.2348 on 1 procs for 100 steps with 32000 atoms
Loop time of 35.3771 on 1 procs for 100 steps with 32000 atoms
Pair time (%) = 26.0418 (71.8696)
Bond time (%) = 1.26644 (3.4951)
Kspce time (%) = 3.24933 (8.96742)
Neigh time (%) = 4.47968 (12.3629)
Comm time (%) = 0.0700378 (0.193289)
Outpt time (%) = 0.000230074 (0.000634953)
Other time (%) = 1.12729 (3.11108)
FFT time (% of Kspce) = 0.276809 (8.51896)
FFT Gflps 3d (1d only) = 1.87746 3.23903
Pair time (%) = 25.4765 (72.0139)
Bond time (%) = 1.27905 (3.61547)
Kspce time (%) = 3.22381 (9.11269)
Neigh time (%) = 4.26655 (12.0602)
Comm time (%) = 0.0692198 (0.195663)
Outpt time (%) = 0.000253916 (0.00071774)
Other time (%) = 1.06179 (3.00134)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

37
bench/log.1Feb14.rhodo.fixed.linux.4 → bench/log.15May15.rhodo.fixed.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# Rhodopsin model
units real
@ -63,37 +63,38 @@ PPPM initialization ...
estimated relative force accuracy = 0.000107051
using double precision FFTs
3d grid and FFT values/proc = 13230 6400
Memory usage per processor = 54.595 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 12
Memory usage per processor = 36.629 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -25356.2064 KinEng = 21444.8313 Temp = 299.0397
PotEng = -46801.0377 E_bond = 2537.9940 E_angle = 10921.3742
E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
E_coul = 207025.8927 E_long = -270403.7333 Press = -142.6035
Volume = 307995.0335
---------------- Step 50 ----- CPU = 4.7061 (sec) ----------------
TotEng = -25330.0829 KinEng = 21501.0029 Temp = 299.8230
---------------- Step 50 ----- CPU = 4.6438 (sec) ----------------
TotEng = -25330.0828 KinEng = 21501.0029 Temp = 299.8230
PotEng = -46831.0857 E_bond = 2471.7004 E_angle = 10836.4975
E_dihed = 5239.6299 E_impro = 227.1218 E_vdwl = -1993.2754
E_coul = 206797.6331 E_long = -270410.3930 Press = 237.6701
Volume = 308031.5639
---------------- Step 100 ----- CPU = 9.5889 (sec) ----------------
TotEng = -25290.7592 KinEng = 21592.0117 Temp = 301.0920
PotEng = -46882.7709 E_bond = 2567.9807 E_angle = 10781.9408
---------------- Step 100 ----- CPU = 9.4301 (sec) ----------------
TotEng = -25290.7591 KinEng = 21592.0117 Temp = 301.0920
PotEng = -46882.7708 E_bond = 2567.9807 E_angle = 10781.9408
E_dihed = 5198.7432 E_impro = 216.7834 E_vdwl = -1902.4783
E_coul = 206659.2327 E_long = -270404.9733 Press = 6.9960
Volume = 308133.9888
Loop time of 9.58898 on 4 procs for 100 steps with 32000 atoms
Loop time of 9.43015 on 4 procs for 100 steps with 32000 atoms
Pair time (%) = 6.62576 (69.0976)
Bond time (%) = 0.317414 (3.31019)
Kspce time (%) = 1.04771 (10.9262)
Neigh time (%) = 1.15891 (12.0859)
Comm time (%) = 0.0844751 (0.88096)
Outpt time (%) = 0.00015074 (0.00157201)
Other time (%) = 0.354558 (3.69756)
FFT time (% of Kspce) = 0.0967343 (9.23289)
FFT Gflps 3d (1d only) = 5.37243 12.7459
Pair time (%) = 6.53815 (69.3324)
Bond time (%) = 0.323679 (3.43239)
Kspce time (%) = 1.02664 (10.8868)
Neigh time (%) = 1.11839 (11.8597)
Comm time (%) = 0.0812459 (0.861554)
Outpt time (%) = 0.000150442 (0.00159533)
Other time (%) = 0.341896 (3.62557)
Nlocal: 8000 ave 8143 max 7933 min
Histogram: 1 2 0 0 0 0 0 0 0 1

39
bench/log.1Feb14.rhodo.scaled.linux.4 → bench/log.15May15.rhodo.scaled.icc.4
View File

@ -1,4 +1,4 @@
LAMMPS (1 Feb 2014)
LAMMPS (30 Apr 2015)
# Rhodopsin model
variable x index 1
@ -84,37 +84,38 @@ PPPM initialization ...
estimated relative force accuracy = 0.00010835
using double precision FFTs
3d grid and FFT values/proc = 41615 25920
Memory usage per processor = 146.358 Mbytes
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
master list distance cutoff = 12
Memory usage per processor = 95.5339 Mbytes
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -101425.4887 KinEng = 85779.3251 Temp = 299.0304
PotEng = -187204.8138 E_bond = 10151.9760 E_angle = 43685.4968
E_dihed = 20847.1460 E_impro = 854.0463 E_vdwl = -9231.4537
E_coul = 827053.5824 E_long = -1080565.6077 Press = -142.3092
Volume = 1231980.1340
---------------- Step 50 ----- CPU = 18.9852 (sec) ----------------
TotEng = -101320.2676 KinEng = 86003.4837 Temp = 299.8118
---------------- Step 50 ----- CPU = 18.5923 (sec) ----------------
TotEng = -101320.2677 KinEng = 86003.4837 Temp = 299.8118
PotEng = -187323.7514 E_bond = 9887.1072 E_angle = 43346.7922
E_dihed = 20958.7032 E_impro = 908.4715 E_vdwl = -7973.4457
E_coul = 826141.3831 E_long = -1080592.7629 Press = 238.0161
Volume = 1232126.1855
---------------- Step 100 ----- CPU = 38.9161 (sec) ----------------
TotEng = -101158.1853 KinEng = 86355.6148 Temp = 301.0393
PotEng = -187513.8001 E_bond = 10272.0693 E_angle = 43128.6453
---------------- Step 100 ----- CPU = 38.1551 (sec) ----------------
TotEng = -101158.1849 KinEng = 86355.6149 Temp = 301.0393
PotEng = -187513.7998 E_bond = 10272.0693 E_angle = 43128.6454
E_dihed = 20793.9759 E_impro = 867.0826 E_vdwl = -7586.7186
E_coul = 825583.7120 E_long = -1080572.5667 Press = 15.2151
E_coul = 825583.7122 E_long = -1080572.5667 Press = 15.2151
Volume = 1232535.8423
Loop time of 38.9162 on 4 procs for 100 steps with 128000 atoms
Loop time of 38.1551 on 4 procs for 100 steps with 128000 atoms
Pair time (%) = 27.1908 (69.8701)
Bond time (%) = 1.30758 (3.35999)
Kspce time (%) = 3.99359 (10.262)
Neigh time (%) = 4.65272 (11.9557)
Comm time (%) = 0.216829 (0.557168)
Outpt time (%) = 0.000280738 (0.000721391)
Other time (%) = 1.55441 (3.99426)
FFT time (% of Kspce) = 0.448314 (11.2258)
FFT Gflps 3d (1d only) = 5.34183 11.5795
Pair time (%) = 26.4472 (69.3149)
Bond time (%) = 1.31402 (3.44388)
Kspce time (%) = 4.23553 (11.1008)
Neigh time (%) = 4.45503 (11.6761)
Comm time (%) = 0.208946 (0.547622)
Outpt time (%) = 0.000290096 (0.000760307)
Other time (%) = 1.49411 (3.91587)
Nlocal: 32000 ave 32000 max 32000 min
Histogram: 4 0 0 0 0 0 0 0 0 0