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clean up doc src

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This commit is contained in:
Steve Plimpton
2016-10-06 13:00:46 -06:00
parent 02bfa898ee
commit 493873fb93
458 changed files with 16897 additions and 11014 deletions
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181
examples/python/log.python.17Mar15.linux.1 → examples/python/log.5Oct16.python.g++.1
View File

@ -1,5 +1,5 @@
LAMMPS (12 Mar 2015)
# 3d Lennard-Jones melt
LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt with Python functions added
units lj
atom_style atomic
@ -28,18 +28,28 @@ run 10
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 = 12 12 12
Memory usage per processor = 2.69271 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6139081 -5.0199732
10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638
Loop time of 0.03213 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.0323398 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.0242701 (75.5371)
Neigh time (%) = 0.006531 (20.3268)
Comm time (%) = 0.000502825 (1.56497)
Outpt time (%) = 2.09808e-05 (0.0652998)
Other time (%) = 0.00080514 (2.50588)
Performance: 133581.484 tau/day, 309.216 timesteps/s
102.0% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.024638 | 0.024638 | 0.024638 | 0.0 | 76.18
Neigh | 0.0063899 | 0.0063899 | 0.0063899 | 0.0 | 19.76
Comm | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 1.54
Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.06
Modify | 0.00050044 | 0.00050044 | 0.00050044 | 0.0 | 1.55
Other | | 0.0002944 | | | 0.91
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -103,18 +113,28 @@ run 10
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 = 1.3
ghost atom cutoff = 1.3
binsize = 0.65 -> bins = 26 26 26
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
10 1.1259767 0.016557378 0 1.7051002 1.2784679
20 0.87608998 0.39300382 0 1.7068103 6.0488236
Loop time of 0.00451207 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.0046258 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00158691 (35.1704)
Neigh time (%) = 0.00194287 (43.0594)
Comm time (%) = 0.000257015 (5.69617)
Outpt time (%) = 2.09808e-05 (0.464993)
Other time (%) = 0.000704288 (15.609)
Performance: 933893.067 tau/day, 2161.790 timesteps/s
86.4% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.001574 | 0.001574 | 0.001574 | 0.0 | 34.03
Neigh | 0.0020421 | 0.0020421 | 0.0020421 | 0.0 | 44.14
Comm | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 5.50
Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.39
Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 10.73
Other | | 0.000241 | | | 5.21
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -134,18 +154,28 @@ run 10
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 = 1.4
ghost atom cutoff = 1.4
binsize = 0.7 -> bins = 24 24 24
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
20 0.87608998 -0.33042884 0 0.9833776 8.5817494
30 1.0155079 -0.83166219 0 0.69121891 7.9905553
Loop time of 0.00607896 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.00619817 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00298262 (49.0646)
Neigh time (%) = 0.00210714 (34.6629)
Comm time (%) = 0.000262499 (4.31816)
Outpt time (%) = 2.00272e-05 (0.329451)
Other time (%) = 0.000706673 (11.6249)
Performance: 696980.162 tau/day, 1613.380 timesteps/s
96.8% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0029786 | 0.0029786 | 0.0029786 | 0.0 | 48.06
Neigh | 0.002203 | 0.002203 | 0.002203 | 0.0 | 35.54
Comm | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 4.14
Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.29
Modify | 0.00049472 | 0.00049472 | 0.00049472 | 0.0 | 7.98
Other | | 0.0002472 | | | 3.99
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -165,18 +195,28 @@ run 10
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 = 1.5
ghost atom cutoff = 1.5
binsize = 0.75 -> bins = 23 23 23
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
30 1.0155079 -2.0616558 0 -0.53877467 7.6238572
40 1.0490928 -2.1868324 0 -0.61358669 7.2084131
Loop time of 0.00735807 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.00750899 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00416398 (56.5906)
Neigh time (%) = 0.00219989 (29.8976)
Comm time (%) = 0.000262022 (3.56101)
Outpt time (%) = 1.90735e-05 (0.259218)
Other time (%) = 0.00071311 (9.69153)
Performance: 575310.153 tau/day, 1331.736 timesteps/s
93.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.004189 | 0.004189 | 0.004189 | 0.0 | 55.79
Neigh | 0.0022991 | 0.0022991 | 0.0022991 | 0.0 | 30.62
Comm | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 3.45
Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.24
Modify | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 6.61
Other | | 0.0002475 | | | 3.30
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -196,18 +236,28 @@ run 10
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 = 1.6
ghost atom cutoff = 1.6
binsize = 0.8 -> bins = 21 21 21
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
40 1.0490928 -3.0667608 0 -1.493515 6.2796311
50 1.0764484 -3.1173704 0 -1.5031014 6.0850409
Loop time of 0.0085659 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.00869107 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00486517 (56.7969)
Neigh time (%) = 0.00266886 (31.1568)
Comm time (%) = 0.000301838 (3.52371)
Outpt time (%) = 2.00272e-05 (0.233801)
Other time (%) = 0.000710011 (8.2888)
Performance: 497061.786 tau/day, 1150.606 timesteps/s
103.5% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0049038 | 0.0049038 | 0.0049038 | 0.0 | 56.42
Neigh | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 31.40
Comm | 0.00028753 | 0.00028753 | 0.00028753 | 0.0 | 3.31
Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.23
Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 5.73
Other | | 0.0002532 | | | 2.91
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -227,18 +277,28 @@ run 10
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 = 1.7
ghost atom cutoff = 1.7
binsize = 0.85 -> bins = 20 20 20
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
50 1.0764484 -3.6112241 0 -1.9969552 5.4223348
60 1.1101013 -3.6616014 0 -1.9968657 5.2348251
Loop time of 0.0091939 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.00934482 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00552583 (60.1032)
Neigh time (%) = 0.00259781 (28.2558)
Comm time (%) = 0.000323296 (3.51642)
Outpt time (%) = 2.00272e-05 (0.217831)
Other time (%) = 0.000726938 (7.90675)
Performance: 462288.386 tau/day, 1070.112 timesteps/s
96.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0055761 | 0.0055761 | 0.0055761 | 0.0 | 59.67
Neigh | 0.002676 | 0.002676 | 0.002676 | 0.0 | 28.64
Comm | 0.00032163 | 0.00032163 | 0.00032163 | 0.0 | 3.44
Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.19
Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 5.34
Other | | 0.0002542 | | | 2.72
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -258,18 +318,28 @@ run 10
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 = 1.8
ghost atom cutoff = 1.8
binsize = 0.9 -> bins = 19 19 19
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
60 1.1101013 -3.9655053 0 -2.3007696 4.7849008
70 1.1122144 -3.9657095 0 -2.297805 4.8014106
Loop time of 0.0102301 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.0103869 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00630403 (61.6225)
Neigh time (%) = 0.00282717 (27.6359)
Comm time (%) = 0.000349283 (3.41428)
Outpt time (%) = 2.00272e-05 (0.195768)
Other time (%) = 0.000729561 (7.13154)
Performance: 415906.746 tau/day, 962.747 timesteps/s
96.3% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0063703 | 0.0063703 | 0.0063703 | 0.0 | 61.33
Neigh | 0.002893 | 0.002893 | 0.002893 | 0.0 | 27.85
Comm | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 3.32
Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.17
Modify | 0.00050139 | 0.00050139 | 0.00050139 | 0.0 | 4.83
Other | | 0.0002594 | | | 2.50
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -289,18 +359,28 @@ run 10
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 = 1.9
ghost atom cutoff = 1.9
binsize = 0.95 -> bins = 18 18 18
Memory usage per processor = 2.78761 Mbytes
Step Temp E_pair E_mol TotEng Press
70 1.1122144 -4.1752688 0 -2.5073643 4.4755409
80 1.117224 -4.1831357 0 -2.5077187 4.446079
Loop time of 0.011508 on 1 procs for 10 steps with 4000 atoms
Loop time of 0.0116282 on 1 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00736189 (63.972)
Neigh time (%) = 0.00303006 (26.3301)
Comm time (%) = 0.000365019 (3.17187)
Outpt time (%) = 2.00272e-05 (0.174028)
Other time (%) = 0.000730991 (6.35203)
Performance: 371512.205 tau/day, 859.982 timesteps/s
103.2% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0074186 | 0.0074186 | 0.0074186 | 0.0 | 63.80
Neigh | 0.0030658 | 0.0030658 | 0.0030658 | 0.0 | 26.37
Comm | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 3.10
Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.15
Modify | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 4.33
Other | | 0.000263 | | | 2.26
Nlocal: 4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -313,3 +393,4 @@ Total # of neighbors = 43239
Ave neighs/atom = 10.8097
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:00

181
examples/python/log.python.17Mar15.linux.4 → examples/python/log.5Oct16.python.g++.4
View File

@ -1,5 +1,5 @@
LAMMPS (12 Mar 2015)
# 3d Lennard-Jones melt
LAMMPS (5 Oct 2016)
# 3d Lennard-Jones melt with Python functions added
units lj
atom_style atomic
@ -28,18 +28,28 @@ run 10
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 = 12 12 12
Memory usage per processor = 2.60344 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1.44 -6.7733681 0 -4.6139081 -5.0199732
10 1.1259767 -6.3010653 0 -4.6125225 -2.5704638
Loop time of 0.00962114 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00930309 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00643039 (66.836)
Neigh time (%) = 0.00174427 (18.1296)
Comm time (%) = 0.00106865 (11.1073)
Outpt time (%) = 3.48091e-05 (0.361798)
Other time (%) = 0.000343025 (3.56532)
Performance: 464361.693 tau/day, 1074.911 timesteps/s
96.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0064399 | 0.0064787 | 0.0065157 | 0.0 | 69.64
Neigh | 0.0017071 | 0.0017205 | 0.0017281 | 0.0 | 18.49
Comm | 0.00073171 | 0.00077122 | 0.00081086 | 0.1 | 8.29
Output | 1.9789e-05 | 2.3663e-05 | 2.9087e-05 | 0.1 | 0.25
Modify | 0.00012827 | 0.00012904 | 0.00013018 | 0.0 | 1.39
Other | | 0.0001799 | | | 1.93
Nlocal: 1000 ave 1013 max 989 min
Histogram: 1 0 1 0 0 1 0 0 0 1
@ -103,18 +113,28 @@ run 10
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 = 1.3
ghost atom cutoff = 1.3
binsize = 0.65 -> bins = 26 26 26
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
10 1.1259767 0.016557378 0 1.7051002 1.2784679
20 0.87608998 0.39300382 0 1.7068103 6.0488236
Loop time of 0.00155491 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00152922 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.000403821 (25.9708)
Neigh time (%) = 0.00049901 (32.0926)
Comm time (%) = 0.000386357 (24.8476)
Outpt time (%) = 2.87294e-05 (1.84766)
Other time (%) = 0.000236988 (15.2413)
Performance: 2824975.566 tau/day, 6539.295 timesteps/s
130.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00040293 | 0.0004105 | 0.00041485 | 0.0 | 26.84
Neigh | 0.00057507 | 0.00060332 | 0.00062108 | 0.1 | 39.45
Comm | 0.0002377 | 0.00025356 | 0.00026774 | 0.1 | 16.58
Output | 1.9073e-05 | 1.9789e-05 | 2.1935e-05 | 0.0 | 1.29
Modify | 0.00012994 | 0.00013161 | 0.00013328 | 0.0 | 8.61
Other | | 0.0001104 | | | 7.22
Nlocal: 1000 ave 1015 max 987 min
Histogram: 1 0 0 1 0 1 0 0 0 1
@ -134,18 +154,28 @@ run 10
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 = 1.4
ghost atom cutoff = 1.4
binsize = 0.7 -> bins = 24 24 24
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
20 0.87608998 -0.33042884 0 0.9833776 8.5817494
30 1.0155079 -0.83166219 0 0.69121891 7.9905553
Loop time of 0.00199097 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00186676 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.000789523 (39.6551)
Neigh time (%) = 0.000541985 (27.2221)
Comm time (%) = 0.000392973 (19.7377)
Outpt time (%) = 2.49147e-05 (1.25138)
Other time (%) = 0.000241578 (12.1336)
Performance: 2314172.647 tau/day, 5356.881 timesteps/s
107.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.00075388 | 0.00077951 | 0.00079727 | 0.1 | 41.76
Neigh | 0.00057292 | 0.00058091 | 0.00058484 | 0.0 | 31.12
Comm | 0.00022578 | 0.00024849 | 0.00028563 | 0.1 | 13.31
Output | 1.7881e-05 | 1.8656e-05 | 2.0981e-05 | 0.0 | 1.00
Modify | 0.00012493 | 0.00012845 | 0.00013137 | 0.0 | 6.88
Other | | 0.0001107 | | | 5.93
Nlocal: 1000 ave 1019 max 983 min
Histogram: 1 0 1 0 0 0 1 0 0 1
@ -165,18 +195,28 @@ run 10
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 = 1.5
ghost atom cutoff = 1.5
binsize = 0.75 -> bins = 23 23 23
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
30 1.0155079 -2.0616558 0 -0.53877467 7.6238572
40 1.0490928 -2.1868324 0 -0.61358669 7.2084131
Loop time of 0.00233454 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00224304 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00106812 (45.7528)
Neigh time (%) = 0.000583589 (24.9981)
Comm time (%) = 0.000406563 (17.4152)
Outpt time (%) = 2.41399e-05 (1.03403)
Other time (%) = 0.000252128 (10.7999)
Performance: 1925955.918 tau/day, 4458.231 timesteps/s
89.2% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0010781 | 0.0011036 | 0.0011303 | 0.1 | 49.20
Neigh | 0.00060606 | 0.00060952 | 0.00061703 | 0.0 | 27.17
Comm | 0.00023556 | 0.0002715 | 0.00029659 | 0.1 | 12.10
Output | 1.7881e-05 | 1.8656e-05 | 2.0981e-05 | 0.0 | 0.83
Modify | 0.00012541 | 0.00012833 | 0.00013351 | 0.0 | 5.72
Other | | 0.0001114 | | | 4.97
Nlocal: 1000 ave 1013 max 984 min
Histogram: 1 0 0 1 0 0 0 0 1 1
@ -196,18 +236,28 @@ run 10
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 = 1.6
ghost atom cutoff = 1.6
binsize = 0.8 -> bins = 21 21 21
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
40 1.0490928 -3.0667608 0 -1.493515 6.2796311
50 1.0764484 -3.1173704 0 -1.5031014 6.0850409
Loop time of 0.00265193 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00257862 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00123417 (46.5387)
Neigh time (%) = 0.000687182 (25.9125)
Comm time (%) = 0.000449538 (16.9514)
Outpt time (%) = 2.40803e-05 (0.908028)
Other time (%) = 0.000256956 (9.68938)
Performance: 1675317.210 tau/day, 3878.049 timesteps/s
77.6% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0012422 | 0.0012776 | 0.0013103 | 0.1 | 49.55
Neigh | 0.0007019 | 0.00072145 | 0.00073099 | 0.0 | 27.98
Comm | 0.00027132 | 0.00031221 | 0.00036168 | 0.2 | 12.11
Output | 1.7881e-05 | 1.9133e-05 | 2.1935e-05 | 0.0 | 0.74
Modify | 0.00012279 | 0.00012654 | 0.00012875 | 0.0 | 4.91
Other | | 0.0001217 | | | 4.72
Nlocal: 1000 ave 1013 max 974 min
Histogram: 1 0 0 0 0 0 0 1 0 2
@ -227,18 +277,28 @@ run 10
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 = 1.7
ghost atom cutoff = 1.7
binsize = 0.85 -> bins = 20 20 20
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
50 1.0764484 -3.6112241 0 -1.9969552 5.4223348
60 1.1101013 -3.6616014 0 -1.9968657 5.2348251
Loop time of 0.00285125 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00283062 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00141847 (49.7491)
Neigh time (%) = 0.000675321 (23.6851)
Comm time (%) = 0.000490129 (17.19)
Outpt time (%) = 2.77162e-05 (0.972071)
Other time (%) = 0.000239611 (8.40371)
Performance: 1526164.943 tau/day, 3532.789 timesteps/s
97.1% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0014381 | 0.0014688 | 0.0015128 | 0.1 | 51.89
Neigh | 0.00070405 | 0.000714 | 0.00071907 | 0.0 | 25.22
Comm | 0.00032473 | 0.00037426 | 0.0004046 | 0.2 | 13.22
Output | 1.8835e-05 | 1.961e-05 | 2.1935e-05 | 0.0 | 0.69
Modify | 0.00012612 | 0.00012892 | 0.00013089 | 0.0 | 4.55
Other | | 0.000125 | | | 4.42
Nlocal: 1000 ave 1016 max 981 min
Histogram: 1 0 0 0 1 0 1 0 0 1
@ -258,18 +318,28 @@ run 10
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 = 1.8
ghost atom cutoff = 1.8
binsize = 0.9 -> bins = 19 19 19
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
60 1.1101013 -3.9655053 0 -2.3007696 4.7849008
70 1.1122144 -3.9657095 0 -2.297805 4.8014106
Loop time of 0.00325108 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00313491 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00161421 (49.6517)
Neigh time (%) = 0.000730813 (22.4791)
Comm time (%) = 0.000600517 (18.4713)
Outpt time (%) = 2.87294e-05 (0.88369)
Other time (%) = 0.000276804 (8.51423)
Performance: 1378031.621 tau/day, 3189.888 timesteps/s
87.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0016167 | 0.001663 | 0.0016985 | 0.1 | 53.05
Neigh | 0.00075388 | 0.00076818 | 0.00078201 | 0.0 | 24.50
Comm | 0.00037456 | 0.00042272 | 0.00048018 | 0.2 | 13.48
Output | 1.7881e-05 | 1.9133e-05 | 2.1935e-05 | 0.0 | 0.61
Modify | 0.00012636 | 0.00012881 | 0.00013304 | 0.0 | 4.11
Other | | 0.0001331 | | | 4.25
Nlocal: 1000 ave 1022 max 982 min
Histogram: 1 0 0 1 0 1 0 0 0 1
@ -289,18 +359,28 @@ run 10
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 = 1.9
ghost atom cutoff = 1.9
binsize = 0.95 -> bins = 18 18 18
Memory usage per processor = 2.63679 Mbytes
Step Temp E_pair E_mol TotEng Press
70 1.1122144 -4.1752688 0 -2.5073643 4.4755409
80 1.117224 -4.1831357 0 -2.5077187 4.446079
Loop time of 0.00360203 on 4 procs for 10 steps with 4000 atoms
Loop time of 0.00345927 on 4 procs for 10 steps with 4000 atoms
Pair time (%) = 0.00191045 (53.0381)
Neigh time (%) = 0.000787675 (21.8676)
Comm time (%) = 0.000629485 (17.4758)
Outpt time (%) = 2.46167e-05 (0.683413)
Other time (%) = 0.000249803 (6.93507)
Performance: 1248816.671 tau/day, 2890.779 timesteps/s
79.5% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.0019331 | 0.0019561 | 0.0019834 | 0.0 | 56.55
Neigh | 0.00081587 | 0.00081897 | 0.00082588 | 0.0 | 23.67
Comm | 0.00037837 | 0.00040215 | 0.00041842 | 0.1 | 11.63
Output | 1.812e-05 | 1.9312e-05 | 2.1935e-05 | 0.0 | 0.56
Modify | 0.00012708 | 0.00013059 | 0.00013423 | 0.0 | 3.78
Other | | 0.0001321 | | | 3.82
Nlocal: 1000 ave 1013 max 987 min
Histogram: 1 0 1 0 0 0 0 1 0 1
@ -313,3 +393,4 @@ Total # of neighbors = 43239
Ave neighs/atom = 10.8097
Neighbor list builds = 1
Dangerous builds = 0
Total wall time: 0:00:00