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update log files for min, msst, nb3b, nemd, and obstacle examples

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This commit is contained in:
Axel Kohlmeyer
2018-11-29 14:13:11 -05:00
parent 074a9663cb
commit cef4164460
14 changed files with 698 additions and 600 deletions
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153
examples/min/log.5Oct16.min.box.g++.1 → examples/min/log.27Nov18.min.box.g++.1
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@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
@ -14,6 +15,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 800 atoms
Time spent = 0.000453234 secs
mass 1 1.0
velocity all create 5.0 87287 loop geom
@ -40,13 +42,18 @@ thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47843 Mbytes
binsize = 1.4, bins = 22 22 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.056 | 3.056 | 3.056 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
@ -59,20 +66,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
Loop time of 0.202646 on 1 procs for 1000 steps with 800 atoms
Loop time of 0.210142 on 1 procs for 1000 steps with 800 atoms
Performance: 2131796.155 tau/day, 4934.713 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 2055749.118 tau/day, 4758.679 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12926 | 0.12926 | 0.12926 | 0.0 | 63.79
Neigh | 0.051169 | 0.051169 | 0.051169 | 0.0 | 25.25
Comm | 0.0044918 | 0.0044918 | 0.0044918 | 0.0 | 2.22
Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.05
Modify | 0.011879 | 0.011879 | 0.011879 | 0.0 | 5.86
Other | | 0.005755 | | | 2.84
Pair | 0.12951 | 0.12951 | 0.12951 | 0.0 | 61.63
Neigh | 0.053642 | 0.053642 | 0.053642 | 0.0 | 25.53
Comm | 0.0062521 | 0.0062521 | 0.0062521 | 0.0 | 2.98
Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.06
Modify | 0.0142 | 0.0142 | 0.0142 | 0.0 | 6.76
Other | | 0.006405 | | | 3.05
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -98,7 +105,7 @@ thermo 50
# atoms only
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0 -0.79078181 0 -0.79078181 12.79527
1050 0 -2.8361415 0 -2.8361415 -1.1950285
@ -111,9 +118,9 @@ Step Temp E_pair E_mol TotEng Press
1400 0 -2.9131297 0 -2.9131297 -1.0962069
1450 0 -2.9167506 0 -2.9167506 -1.0259809
1475 0 -2.9169436 0 -2.9169436 -1.0125744
Loop time of 0.232023 on 1 procs for 475 steps with 800 atoms
Loop time of 0.234897 on 1 procs for 475 steps with 800 atoms
100.0% CPU use with 1 MPI tasks x no OpenMP threads
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@ -127,12 +134,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.18865 | 0.18865 | 0.18865 | 0.0 | 81.30
Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 9.00
Comm | 0.0028429 | 0.0028429 | 0.0028429 | 0.0 | 1.23
Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.03
Modify | 0.0020018 | 0.0020018 | 0.0020018 | 0.0 | 0.86
Other | | 0.01758 | | | 7.58
Pair | 0.18533 | 0.18533 | 0.18533 | 0.0 | 78.90
Neigh | 0.02206 | 0.02206 | 0.02206 | 0.0 | 9.39
Comm | 0.0041955 | 0.0041955 | 0.0041955 | 0.0 | 1.79
Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.05
Modify | 0.002362 | 0.002362 | 0.002362 | 0.0 | 1.01
Other | | 0.02084 | | | 8.87
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -156,7 +163,7 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
# anisotropic volume relaxation to hydrostatic target
minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1475 0 -2.9169436 -1.0208231 -1.0043256 0.042048233 0 -2.9169436
1500 0 -2.9112018 1.4420862 1.4721681 0.065929095 -0.087730988 -2.9989327
@ -164,9 +171,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1600 0 -2.924265 1.4545702 1.5281333 0.053590255 -0.12032598 -3.044591
1650 0 -2.9289538 1.4528452 1.5692678 0.038096542 -0.12516914 -3.054123
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 -0.12731783 -3.060769
Loop time of 0.109303 on 1 procs for 224 steps with 800 atoms
Loop time of 0.112146 on 1 procs for 224 steps with 800 atoms
99.7% CPU use with 1 MPI tasks x no OpenMP threads
97.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -180,12 +187,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.086675 | 0.086675 | 0.086675 | 0.0 | 79.30
Neigh | 0.0040114 | 0.0040114 | 0.0040114 | 0.0 | 3.67
Comm | 0.0010419 | 0.0010419 | 0.0010419 | 0.0 | 0.95
Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.09
Modify | 0.00085473 | 0.00085473 | 0.00085473 | 0.0 | 0.78
Other | | 0.01662 | | | 15.21
Pair | 0.084376 | 0.084376 | 0.084376 | 0.0 | 75.24
Neigh | 0.0042746 | 0.0042746 | 0.0042746 | 0.0 | 3.81
Comm | 0.0015385 | 0.0015385 | 0.0015385 | 0.0 | 1.37
Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.11
Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 1.00
Other | | 0.02071 | | | 18.47
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -202,13 +209,13 @@ Dangerous builds = 0
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1699 0 -2.9334511 1.4447667 1.5587557 0.044510608 0 -2.9334511
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 9.09619e-05 -2.9335086
Loop time of 0.000785828 on 1 procs for 1 steps with 800 atoms
Loop time of 0.000793934 on 1 procs for 1 steps with 800 atoms
127.3% CPU use with 1 MPI tasks x no OpenMP threads
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -222,12 +229,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 81.31
Pair | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 77.90
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.76
Comm | 1.0014e-05 | 1.0014e-05 | 1.0014e-05 | 0.0 | 1.26
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 6.1989e-06 | 6.1989e-06 | 6.1989e-06 | 0.0 | 0.79
Other | | 0.0001347 | | | 17.14
Modify | 7.6294e-06 | 7.6294e-06 | 7.6294e-06 | 0.0 | 0.96
Other | | 0.0001578 | | | 19.88
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -246,7 +253,7 @@ Dangerous builds = 0
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1700 0 -2.9335996 1.4982915 1.4969508 0.044657372 -3.5527137e-17 -2.9335996
1750 0 -2.9306696 0.95043712 1.984164 0.04474671 -0.014282691 -2.9449523
@ -254,9 +261,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1850 0 -2.935585 0.98224846 1.9920507 0.047038767 -0.021070874 -2.9566559
1900 0 -2.9380757 0.96811097 1.9677247 0.068809483 -0.024274947 -2.9623506
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 -0.025108208 -2.9642387
Loop time of 0.0971339 on 1 procs for 213 steps with 800 atoms
Loop time of 0.0997889 on 1 procs for 213 steps with 800 atoms
100.9% CPU use with 1 MPI tasks x no OpenMP threads
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -270,12 +277,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.076124 | 0.076124 | 0.076124 | 0.0 | 78.37
Neigh | 0.0027554 | 0.0027554 | 0.0027554 | 0.0 | 2.84
Comm | 0.00085568 | 0.00085568 | 0.00085568 | 0.0 | 0.88
Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.13
Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.80
Other | | 0.0165 | | | 16.98
Pair | 0.074305 | 0.074305 | 0.074305 | 0.0 | 74.46
Neigh | 0.0028846 | 0.0028846 | 0.0028846 | 0.0 | 2.89
Comm | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 1.30
Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.16
Modify | 0.00090647 | 0.00090647 | 0.00090647 | 0.0 | 0.91
Other | | 0.02024 | | | 20.28
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -290,7 +297,7 @@ Neighbor list builds = 11
Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1913 0 -2.9391305 0.98238419 1.9782761 0.074400364 7.1054274e-17 -2.9391305
1950 0 -2.9397224 0.98880561 2.0105792 0.10042798 -0.0026601558 -2.9423825
@ -382,9 +389,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6250 0 -3.0378032 0.99964291 1.9971778 0.033045048 -0.037140636 -3.0749439
6300 0 -3.0377782 0.9965492 1.9980669 0.032201395 -0.037170252 -3.0749485
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 -0.037163869 -3.0749493
Loop time of 2.27089 on 1 procs for 4401 steps with 800 atoms
Loop time of 2.33993 on 1 procs for 4401 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -398,12 +405,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 1.8251 | 1.8251 | 1.8251 | 0.0 | 80.37
Neigh | 0.027037 | 0.027037 | 0.027037 | 0.0 | 1.19
Comm | 0.019059 | 0.019059 | 0.019059 | 0.0 | 0.84
Output | 0.0027676 | 0.0027676 | 0.0027676 | 0.0 | 0.12
Modify | 0.018233 | 0.018233 | 0.018233 | 0.0 | 0.80
Other | | 0.3786 | | | 16.67
Pair | 1.7909 | 1.7909 | 1.7909 | 0.0 | 76.54
Neigh | 0.028373 | 0.028373 | 0.028373 | 0.0 | 1.21
Comm | 0.029514 | 0.029514 | 0.029514 | 0.0 | 1.26
Output | 0.0037448 | 0.0037448 | 0.0037448 | 0.0 | 0.16
Modify | 0.021746 | 0.021746 | 0.021746 | 0.0 | 0.93
Other | | 0.4657 | | | 19.90
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -418,7 +425,7 @@ Neighbor list builds = 109
Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6314 0 -3.0377854 0.99649081 1.9975871 0.032243768 3.5527137e-17 -3.0377854
6350 0 -3.0377426 0.9995618 1.9997582 0.032364722 -4.5395813e-05 -3.037788
@ -454,9 +461,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7850 0 -3.0378352 1.0000397 2.0000524 0.033753896 -7.5318252e-05 -3.0379105
7900 0 -3.0378354 1.0000486 2.0000488 0.033742064 -7.5113089e-05 -3.0379105
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 -7.491864e-05 -3.0379105
Loop time of 0.831561 on 1 procs for 1590 steps with 800 atoms
Loop time of 0.85351 on 1 procs for 1590 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -470,12 +477,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.67727 | 0.67727 | 0.67727 | 0.0 | 81.45
Neigh | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.06
Comm | 0.0065284 | 0.0065284 | 0.0065284 | 0.0 | 0.79
Output | 0.0010114 | 0.0010114 | 0.0010114 | 0.0 | 0.12
Modify | 0.0067346 | 0.0067346 | 0.0067346 | 0.0 | 0.81
Other | | 0.1395 | | | 16.78
Pair | 0.66264 | 0.66264 | 0.66264 | 0.0 | 77.64
Neigh | 0.00052071 | 0.00052071 | 0.00052071 | 0.0 | 0.06
Comm | 0.010136 | 0.010136 | 0.010136 | 0.0 | 1.19
Output | 0.0012524 | 0.0012524 | 0.0012524 | 0.0 | 0.15
Modify | 0.0080862 | 0.0080862 | 0.0080862 | 0.0 | 0.95
Other | | 0.1709 | | | 20.02
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -494,7 +501,7 @@ Dangerous builds = 0
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7904 0 -3.0378356 1.0000321 2.0000425 0.033740786 0 -3.0378356
7950 0 -3.0378364 1.000001 2.0000015 0.03373689 8.3404927e-07 -3.0378356
@ -515,9 +522,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
8700 0 -3.0378364 1 1.9999997 0.033725586 4.9116894e-09 -3.0378364
8750 0 -3.0378364 0.99999991 2 0.033725386 7.3634181e-10 -3.0378364
8753 0 -3.0378364 1 2 0.033725385 -1.0901182e-09 -3.0378364
Loop time of 0.445577 on 1 procs for 849 steps with 800 atoms
Loop time of 0.457836 on 1 procs for 849 steps with 800 atoms
99.9% CPU use with 1 MPI tasks x no OpenMP threads
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -531,12 +538,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 81.52
Pair | 0.3559 | 0.3559 | 0.3559 | 0.0 | 77.74
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.0034921 | 0.0034921 | 0.0034921 | 0.0 | 0.78
Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.12
Modify | 0.0036132 | 0.0036132 | 0.0036132 | 0.0 | 0.81
Other | | 0.07469 | | | 16.76
Comm | 0.0054362 | 0.0054362 | 0.0054362 | 0.0 | 1.19
Output | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.15
Modify | 0.004298 | 0.004298 | 0.004298 | 0.0 | 0.94
Other | | 0.09149 | | | 19.98
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

151
examples/min/log.5Oct16.min.box.g++.4 → examples/min/log.27Nov18.min.box.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization,
# followed by box relaxation to a target stress state
#
@ -14,6 +15,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 800 atoms
Time spent = 0.000339985 secs
mass 1 1.0
velocity all create 5.0 87287 loop geom
@ -40,13 +42,18 @@ thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47676 Mbytes
binsize = 1.4, bins = 22 22 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.049 | 3.049 | 3.049 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
@ -59,20 +66,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.066087 on 4 procs for 1000 steps with 800 atoms
Loop time of 0.0739716 on 4 procs for 1000 steps with 800 atoms
Performance: 6536837.061 tau/day, 15131.567 timesteps/s
98.3% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 5840081.570 tau/day, 13518.707 timesteps/s
96.9% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032169 | 0.032534 | 0.032995 | 0.2 | 49.23
Neigh | 0.013092 | 0.013286 | 0.01348 | 0.1 | 20.10
Comm | 0.011925 | 0.012799 | 0.013343 | 0.5 | 19.37
Output | 0.00017333 | 0.00018448 | 0.00021172 | 0.1 | 0.28
Modify | 0.0029421 | 0.0029953 | 0.0030239 | 0.1 | 4.53
Other | | 0.004288 | | | 6.49
Pair | 0.031443 | 0.032581 | 0.034717 | 0.7 | 44.04
Neigh | 0.01403 | 0.014414 | 0.01483 | 0.2 | 19.49
Comm | 0.013565 | 0.015975 | 0.01834 | 1.4 | 21.60
Output | 0.00017476 | 0.00018531 | 0.00020695 | 0.0 | 0.25
Modify | 0.0037742 | 0.0043355 | 0.0058382 | 1.3 | 5.86
Other | | 0.006481 | | | 8.76
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
@ -98,7 +105,7 @@ thermo 50
# atoms only
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 0 -0.77076863 0 -0.77076863 12.920868
1050 0 -2.8318266 0 -2.8318266 -1.1892931
@ -107,9 +114,9 @@ Step Temp E_pair E_mol TotEng Press
1200 0 -2.8831122 0 -2.8831122 -1.1004001
1250 0 -2.8877971 0 -2.8877971 -1.0596414
1300 0 -2.8887969 0 -2.8887969 -1.0448381
Loop time of 0.0501025 on 4 procs for 300 steps with 800 atoms
Loop time of 0.0533715 on 4 procs for 300 steps with 800 atoms
99.8% CPU use with 4 MPI tasks x no OpenMP threads
96.3% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@ -123,12 +130,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.030059 | 0.030357 | 0.030755 | 0.2 | 60.59
Neigh | 0.0037379 | 0.0037849 | 0.0038264 | 0.1 | 7.55
Comm | 0.0061991 | 0.0067289 | 0.0071735 | 0.5 | 13.43
Output | 7.3195e-05 | 7.7724e-05 | 8.9407e-05 | 0.1 | 0.16
Modify | 0.00036192 | 0.00037038 | 0.00037956 | 0.0 | 0.74
Other | | 0.008784 | | | 17.53
Pair | 0.029885 | 0.031269 | 0.033625 | 0.8 | 58.59
Neigh | 0.0038524 | 0.0040049 | 0.0040805 | 0.1 | 7.50
Comm | 0.0062668 | 0.0087315 | 0.010314 | 1.7 | 16.36
Output | 7.9632e-05 | 8.3268e-05 | 9.346e-05 | 0.0 | 0.16
Modify | 0.00043797 | 0.00044793 | 0.00045705 | 0.0 | 0.84
Other | | 0.008835 | | | 16.55
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2
@ -152,15 +159,15 @@ thermo_style custom step temp pe pxx pyy pxy f_3 v_emin
# anisotropic volume relaxation to hydrostatic target
minimize 0.0 10.0e0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1300 0 -2.8887969 -0.93904343 -1.1506328 -0.0037265764 0 -2.8887969
1350 0 -2.889313 1.555657 1.4414453 -0.025585726 -0.10933729 -2.9986503
1400 0 -2.8958621 1.5320803 1.476774 0.0041557664 -0.1208966 -3.0167587
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 -0.12088872 -3.0171446
Loop time of 0.0163901 on 4 procs for 103 steps with 800 atoms
Loop time of 0.0172202 on 4 procs for 103 steps with 800 atoms
97.6% CPU use with 4 MPI tasks x no OpenMP threads
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -174,12 +181,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0086238 | 0.0087494 | 0.0088425 | 0.1 | 53.38
Neigh | 0.00099087 | 0.0010223 | 0.0010412 | 0.1 | 6.24
Comm | 0.0017323 | 0.0018613 | 0.002028 | 0.3 | 11.36
Output | 7.3195e-05 | 7.4625e-05 | 7.8917e-05 | 0.0 | 0.46
Modify | 9.7513e-05 | 0.00010496 | 0.00011063 | 0.1 | 0.64
Other | | 0.004578 | | | 27.93
Pair | 0.0085471 | 0.0087811 | 0.0090215 | 0.2 | 50.99
Neigh | 0.0010307 | 0.0011456 | 0.0013525 | 0.4 | 6.65
Comm | 0.0017407 | 0.0020964 | 0.0024772 | 0.6 | 12.17
Output | 7.5102e-05 | 7.695e-05 | 8.1301e-05 | 0.0 | 0.45
Modify | 0.00012064 | 0.0001241 | 0.00012684 | 0.0 | 0.72
Other | | 0.004996 | | | 29.01
Nlocal: 200 ave 202 max 198 min
Histogram: 1 0 0 0 0 2 0 0 0 1
@ -196,13 +203,13 @@ Dangerous builds = 0
fix 3 all box/relax aniso 1.5 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1403 0 -2.8962558 1.5290172 1.4743135 0.00471395 0 -2.8962558
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 9.6365079e-05 -2.8962714
Loop time of 0.000319898 on 4 procs for 1 steps with 800 atoms
Loop time of 0.000330448 on 4 procs for 1 steps with 800 atoms
0.0% CPU use with 4 MPI tasks x no OpenMP threads
96.8% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -216,12 +223,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00016475 | 0.0001657 | 0.00016618 | 0.0 | 51.80
Pair | 0.00016141 | 0.00016457 | 0.00016809 | 0.0 | 49.80
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 2.9802e-05 | 3.1531e-05 | 3.4094e-05 | 0.0 | 9.86
Comm | 2.861e-05 | 3.3557e-05 | 3.7193e-05 | 0.0 | 10.16
Output | 0 | 0 | 0 | 0.0 | 0.00
Modify | 2.1458e-06 | 2.563e-06 | 3.3379e-06 | 0.0 | 0.80
Other | | 0.0001201 | | | 37.54
Modify | 2.1458e-06 | 2.3842e-06 | 2.6226e-06 | 0.0 | 0.72
Other | | 0.0001299 | | | 39.32
Nlocal: 200 ave 202 max 197 min
Histogram: 1 0 0 0 0 0 1 0 1 1
@ -240,16 +247,16 @@ Dangerous builds = 0
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3
minimize 0.0 10.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1404 0 -2.8963678 1.49615 1.499767 0.0037848845 -7.1054274e-17 -2.8963678
1450 0 -2.8925305 0.94584654 2.0945709 -0.029336194 -0.016086454 -2.9086169
1500 0 -2.8975934 1.0123866 2.009477 -0.036498498 -0.01841842 -2.9160118
1550 0 -2.903576 1.0046986 1.9380791 -0.037683327 -0.020970768 -2.9245468
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 -0.024234721 -2.9303646
Loop time of 0.0294311 on 4 procs for 188 steps with 800 atoms
Loop time of 0.0321782 on 4 procs for 188 steps with 800 atoms
101.1% CPU use with 4 MPI tasks x no OpenMP threads
97.1% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -263,12 +270,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.016194 | 0.016255 | 0.0163 | 0.0 | 55.23
Neigh | 0.00050688 | 0.0005179 | 0.00053 | 0.0 | 1.76
Comm | 0.0030935 | 0.0031458 | 0.0031939 | 0.1 | 10.69
Output | 0.00011897 | 0.00012201 | 0.00013018 | 0.0 | 0.41
Modify | 0.00016952 | 0.0001781 | 0.00018668 | 0.0 | 0.61
Other | | 0.009212 | | | 31.30
Pair | 0.015791 | 0.016377 | 0.01695 | 0.3 | 50.90
Neigh | 0.00053954 | 0.00056165 | 0.00057793 | 0.0 | 1.75
Comm | 0.0027378 | 0.0033152 | 0.0039263 | 0.8 | 10.30
Output | 0.00014901 | 0.00015163 | 0.00015783 | 0.0 | 0.47
Modify | 0.00021982 | 0.00022542 | 0.0002315 | 0.0 | 0.70
Other | | 0.01155 | | | 35.88
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
@ -283,7 +290,7 @@ Neighbor list builds = 8
Dangerous builds = 0
minimize 0.0 1.0 10000 100000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
1592 0 -2.9061298 0.98518925 1.9835783 -0.048932212 3.5527137e-17 -2.9061298
1600 0 -2.9046586 1.0529014 2.0593731 -0.050860896 -0.0020973121 -2.9067559
@ -378,9 +385,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6050 0 -3.0313105 0.9590106 1.959899 0.10814531 -0.084790331 -3.1161008
6100 0 -3.0313244 0.9580272 1.9605104 0.10879691 -0.08493735 -3.1162617
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -0.084945274 -3.1162837
Loop time of 0.833589 on 4 procs for 4538 steps with 800 atoms
Loop time of 0.937381 on 4 procs for 4538 steps with 800 atoms
99.7% CPU use with 4 MPI tasks x no OpenMP threads
95.6% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -394,12 +401,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.45739 | 0.47006 | 0.47928 | 1.2 | 56.39
Neigh | 0.006587 | 0.0068482 | 0.0069439 | 0.2 | 0.82
Comm | 0.089155 | 0.097262 | 0.11111 | 2.7 | 11.67
Output | 0.0035946 | 0.0036807 | 0.0039296 | 0.2 | 0.44
Modify | 0.0051167 | 0.0053424 | 0.005434 | 0.2 | 0.64
Other | | 0.2504 | | | 30.04
Pair | 0.45297 | 0.47262 | 0.48939 | 2.1 | 50.42
Neigh | 0.0071242 | 0.0072536 | 0.0073645 | 0.1 | 0.77
Comm | 0.12672 | 0.1453 | 0.17041 | 4.8 | 15.50
Output | 0.0040541 | 0.0063651 | 0.013254 | 5.0 | 0.68
Modify | 0.0063808 | 0.0065207 | 0.0066283 | 0.1 | 0.70
Other | | 0.2993 | | | 31.93
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
@ -414,7 +421,7 @@ Neighbor list builds = 104
Dangerous builds = 0
minimize 0.0 1.0e-2 10000 100000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
6130 0 -3.0313384 0.95532497 1.9595324 0.10924759 -3.5527137e-17 -3.0313384
6150 0 -3.0304428 0.9947235 1.9969091 0.10935746 -0.00091797415 -3.0313608
@ -448,9 +455,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7550 0 -3.0303533 1.0000018 1.9999949 0.10769873 -0.0010415749 -3.0313949
7600 0 -3.0303529 1.0000017 2.0000034 0.10770161 -0.0010419517 -3.0313949
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 -0.0010421819 -3.0313949
Loop time of 0.279601 on 4 procs for 1477 steps with 800 atoms
Loop time of 0.311816 on 4 procs for 1477 steps with 800 atoms
99.9% CPU use with 4 MPI tasks x no OpenMP threads
96.2% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -464,12 +471,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.15759 | 0.16061 | 0.16246 | 0.5 | 57.44
Pair | 0.16143 | 0.16413 | 0.16779 | 0.6 | 52.64
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.026405 | 0.029149 | 0.033293 | 1.5 | 10.43
Output | 0.0011969 | 0.0012203 | 0.0012867 | 0.1 | 0.44
Modify | 0.0017877 | 0.0018381 | 0.0019131 | 0.1 | 0.66
Other | | 0.08679 | | | 31.04
Comm | 0.03717 | 0.042433 | 0.05037 | 2.5 | 13.61
Output | 0.0012872 | 0.0017485 | 0.0031171 | 1.9 | 0.56
Modify | 0.0022309 | 0.0022756 | 0.002321 | 0.1 | 0.73
Other | | 0.1012 | | | 32.46
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1
@ -488,7 +495,7 @@ Dangerous builds = 0
fix 3 all box/relax x 1.0 y 2.0 vmax 1.0e-3 nreset 100
minimize 0.0 1.0e-4 10000 100000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
7607 0 -3.0303527 1.0000104 2.0000131 0.10770259 3.5527137e-17 -3.0303527
7650 0 -3.030353 0.9999904 2.0000076 0.10770145 2.9878713e-07 -3.0303527
@ -504,9 +511,9 @@ Step Temp PotEng Pxx Pyy Pxy f_3 v_emin
8150 0 -3.0303532 1.0000003 2.0000002 0.10770398 -1.4421314e-09 -3.0303532
8200 0 -3.0303532 1.0000001 2.0000001 0.10770407 7.0744514e-10 -3.0303532
8201 0 -3.0303532 0.99999993 2 0.10770406 3.9670625e-09 -3.0303532
Loop time of 0.118568 on 4 procs for 594 steps with 800 atoms
Loop time of 0.129036 on 4 procs for 594 steps with 800 atoms
99.7% CPU use with 4 MPI tasks x no OpenMP threads
95.5% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = force tolerance
@ -520,12 +527,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.063769 | 0.065702 | 0.068746 | 0.7 | 55.41
Pair | 0.06542 | 0.066275 | 0.068163 | 0.4 | 51.36
Neigh | 0 | 0 | 0 | 0.0 | 0.00
Comm | 0.011877 | 0.015052 | 0.017311 | 1.6 | 12.69
Output | 0.0004735 | 0.00048357 | 0.00051045 | 0.1 | 0.41
Modify | 0.00073504 | 0.00075912 | 0.00081396 | 0.1 | 0.64
Other | | 0.03657 | | | 30.84
Comm | 0.015691 | 0.016819 | 0.018781 | 0.9 | 13.03
Output | 0.00052595 | 0.00067312 | 0.0011091 | 0.0 | 0.52
Modify | 0.00091577 | 0.0009293 | 0.0009408 | 0.0 | 0.72
Other | | 0.04434 | | | 34.36
Nlocal: 200 ave 203 max 197 min
Histogram: 1 0 0 1 0 0 1 0 0 1

51
examples/min/log.5Oct16.min.g++.1 → examples/min/log.27Nov18.min.g++.1
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 800 atoms
Time spent = 0.000434637 secs
mass 1 1.0
velocity all create 5.0 87287 loop geom
@ -39,13 +41,18 @@ thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47843 Mbytes
binsize = 1.4, bins = 22 22 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.056 | 3.056 | 3.056 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
@ -58,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016275 -0.76569171 0 2.5318087 15.639335
900 3.4639203 -0.92788002 0 2.5317104 14.765912
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
Loop time of 0.201747 on 1 procs for 1000 steps with 800 atoms
Loop time of 0.206744 on 1 procs for 1000 steps with 800 atoms
Performance: 2141296.412 tau/day, 4956.705 timesteps/s
99.6% CPU use with 1 MPI tasks x no OpenMP threads
Performance: 2089538.727 tau/day, 4836.895 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.12879 | 0.12879 | 0.12879 | 0.0 | 63.84
Neigh | 0.051049 | 0.051049 | 0.051049 | 0.0 | 25.30
Comm | 0.0043695 | 0.0043695 | 0.0043695 | 0.0 | 2.17
Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.04
Modify | 0.011838 | 0.011838 | 0.011838 | 0.0 | 5.87
Other | | 0.005622 | | | 2.79
Pair | 0.12643 | 0.12643 | 0.12643 | 0.0 | 61.15
Neigh | 0.053694 | 0.053694 | 0.053694 | 0.0 | 25.97
Comm | 0.0061328 | 0.0061328 | 0.0061328 | 0.0 | 2.97
Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.06
Modify | 0.014107 | 0.014107 | 0.014107 | 0.0 | 6.82
Other | | 0.006263 | | | 3.03
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -91,7 +98,7 @@ neigh_modify delay 0 every 1 check yes
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60343 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.182 | 4.182 | 4.182 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3256788 -0.79078181 0 2.5307399 15.599298
1050 3.3256788 -2.8361415 0 0.48538014 1.6090001
@ -104,9 +111,9 @@ Step Temp E_pair E_mol TotEng Press
1400 3.3256788 -2.9131297 0 0.40839199 1.7078217
1450 3.3256788 -2.9167506 0 0.40477104 1.7780477
1475 3.3256788 -2.9169436 0 0.4045781 1.7914542
Loop time of 0.231352 on 1 procs for 475 steps with 800 atoms
Loop time of 0.233542 on 1 procs for 475 steps with 800 atoms
99.8% CPU use with 1 MPI tasks x no OpenMP threads
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@ -120,12 +127,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.18807 | 0.18807 | 0.18807 | 0.0 | 81.29
Neigh | 0.02088 | 0.02088 | 0.02088 | 0.0 | 9.03
Comm | 0.0028048 | 0.0028048 | 0.0028048 | 0.0 | 1.21
Output | 6.9618e-05 | 6.9618e-05 | 6.9618e-05 | 0.0 | 0.03
Modify | 0.0020773 | 0.0020773 | 0.0020773 | 0.0 | 0.90
Other | | 0.01745 | | | 7.54
Pair | 0.18404 | 0.18404 | 0.18404 | 0.0 | 78.80
Neigh | 0.02204 | 0.02204 | 0.02204 | 0.0 | 9.44
Comm | 0.0040922 | 0.0040922 | 0.0040922 | 0.0 | 1.75
Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.04
Modify | 0.0023651 | 0.0023651 | 0.0023651 | 0.0 | 1.01
Other | | 0.0209 | | | 8.95
Nlocal: 800 ave 800 max 800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

51
examples/min/log.5Oct16.min.g++.4 → examples/min/log.27Nov18.min.g++.4
View File

@ -1,4 +1,5 @@
LAMMPS (5 Oct 2016)
LAMMPS (27 Nov 2018)
using 1 OpenMP thread(s) per MPI task
# 2d Lennard-Jones melt and subsequent energy minimization
units lj
@ -13,6 +14,7 @@ Created orthogonal box = (0 0 -0.153919) to (30.7838 30.7838 0.153919)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 800 atoms
Time spent = 0.000340223 secs
mass 1 1.0
velocity all create 5.0 87287 loop geom
@ -39,13 +41,18 @@ thermo 100
run 1000
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 2.8
ghost atom cutoff = 2.8
binsize = 1.4 -> bins = 22 22 1
Memory usage per processor = 2.47676 Mbytes
binsize = 1.4, bins = 22 22 1
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/2d/newton
bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.049 | 3.049 | 3.049 Mbytes
Step Temp E_pair E_mol TotEng Press
0 5 -2.461717 0 2.532033 5.0190509
100 3.2788864 -0.74311698 0 2.5316708 15.912832
@ -58,20 +65,20 @@ Step Temp E_pair E_mol TotEng Press
800 3.3016408 -0.76570603 0 2.5318077 15.639259
900 3.4621697 -0.92610292 0 2.5317391 14.773473
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
Loop time of 0.162444 on 4 procs for 1000 steps with 800 atoms
Loop time of 0.0730537 on 4 procs for 1000 steps with 800 atoms
Performance: 2659379.051 tau/day, 6155.970 timesteps/s
78.3% CPU use with 4 MPI tasks x no OpenMP threads
Performance: 5913456.756 tau/day, 13688.557 timesteps/s
95.7% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.032602 | 0.033969 | 0.034999 | 0.5 | 20.91
Neigh | 0.013433 | 0.013719 | 0.013862 | 0.1 | 8.45
Comm | 0.08291 | 0.088224 | 0.099287 | 2.2 | 54.31
Output | 0.00084209 | 0.00093055 | 0.00097394 | 0.2 | 0.57
Modify | 0.0030942 | 0.0033001 | 0.0035179 | 0.3 | 2.03
Other | | 0.0223 | | | 13.73
Pair | 0.031481 | 0.031893 | 0.032234 | 0.2 | 43.66
Neigh | 0.014234 | 0.014466 | 0.014672 | 0.1 | 19.80
Comm | 0.017078 | 0.01775 | 0.018055 | 0.3 | 24.30
Output | 0.00017548 | 0.00027454 | 0.00056386 | 0.0 | 0.38
Modify | 0.0038447 | 0.0038754 | 0.0038893 | 0.0 | 5.30
Other | | 0.004795 | | | 6.56
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 0 0 2 1
@ -91,7 +98,7 @@ neigh_modify delay 0 every 1 check yes
thermo 50
minimize 1.0e-6 0.001 1000 10000
Memory usage per processor = 3.60176 Mbytes
Per MPI rank memory allocation (min/avg/max) = 4.174 | 4.174 | 4.174 Mbytes
Step Temp E_pair E_mol TotEng Press
1000 3.3058424 -0.77076863 0 2.5309414 15.708171
1050 3.3058424 -2.8318266 0 0.46988351 1.5980106
@ -100,9 +107,9 @@ Step Temp E_pair E_mol TotEng Press
1200 3.3058424 -2.8831122 0 0.41859789 1.6869035
1250 3.3058424 -2.8877971 0 0.413913 1.7276622
1300 3.3058424 -2.8887969 0 0.41291311 1.7424655
Loop time of 0.048058 on 4 procs for 300 steps with 800 atoms
Loop time of 0.055995 on 4 procs for 300 steps with 800 atoms
98.8% CPU use with 4 MPI tasks x no OpenMP threads
96.0% CPU use with 4 MPI tasks x 1 OpenMP threads
Minimization stats:
Stopping criterion = energy tolerance
@ -116,12 +123,12 @@ Minimization stats:
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.03076 | 0.031581 | 0.032226 | 0.3 | 65.71
Neigh | 0.0037913 | 0.0038914 | 0.0039353 | 0.1 | 8.10
Comm | 0.004194 | 0.0049016 | 0.0058777 | 1.0 | 10.20
Output | 6.3181e-05 | 6.6817e-05 | 7.7009e-05 | 0.1 | 0.14
Modify | 0.00035 | 0.00036556 | 0.0003829 | 0.1 | 0.76
Other | | 0.007252 | | | 15.09
Pair | 0.029709 | 0.030492 | 0.031057 | 0.3 | 54.45
Neigh | 0.0040245 | 0.0042111 | 0.0046084 | 0.4 | 7.52
Comm | 0.010827 | 0.011703 | 0.012587 | 0.6 | 20.90
Output | 9.8228e-05 | 0.00024104 | 0.00066733 | 0.0 | 0.43
Modify | 0.0004456 | 0.00045222 | 0.00045633 | 0.0 | 0.81
Other | | 0.008895 | | | 15.89
Nlocal: 200 ave 202 max 196 min
Histogram: 1 0 0 0 0 0 1 0 0 2