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reran examples

This commit is contained in:
David Nicholson 2017-09-29 15:50:31 -04:00
parent 2a06b75af8
commit 4ef63feea7
7 changed files with 588 additions and 835 deletions
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34
examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.1 → examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1
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@ -1,4 +1,4 @@
LAMMPS (30 Jul 2016)
LAMMPS (22 Sep 2017)
# biaxial NPT deformation of WCA fluid
units lj
@ -38,14 +38,19 @@ thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
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 = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281 -> bins = 11 11 11
Memory usage per processor = 2.40217 Mbytes
Step 1_press[ 1_press[ 1_press[
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.742 | 2.742 | 2.742 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 7.9020345 7.303289 14.733929
100 8.3214325 8.385843 13.166247
@ -247,20 +252,20 @@ Step 1_press[ 1_press[ 1_press[
9900 5.0133498 4.7456254 9.4572653
9950 5.3318846 4.6643122 10.096292
10000 5.2227687 4.8924305 9.5894615
Loop time of 4.42114 on 1 procs for 10000 steps with 500 atoms
Loop time of 4.5628 on 1 procs for 10000 steps with 500 atoms
Performance: 977122.661 tau/day, 2261.858 timesteps/s
Performance: 946786.828 tau/day, 2191.636 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.72321 | 0.72321 | 0.72321 | 0.0 | 16.36
Neigh | 2.6161 | 2.6161 | 2.6161 | 0.0 | 59.17
Comm | 0.30217 | 0.30217 | 0.30217 | 0.0 | 6.83
Output | 0.0034378 | 0.0034378 | 0.0034378 | 0.0 | 0.08
Modify | 0.67004 | 0.67004 | 0.67004 | 0.0 | 15.16
Other | | 0.1062 | | | 2.40
Pair | 0.70711 | 0.70711 | 0.70711 | 0.0 | 15.50
Neigh | 2.7689 | 2.7689 | 2.7689 | 0.0 | 60.69
Comm | 0.30715 | 0.30715 | 0.30715 | 0.0 | 6.73
Output | 0.0036616 | 0.0036616 | 0.0036616 | 0.0 | 0.08
Modify | 0.67113 | 0.67113 | 0.67113 | 0.0 | 14.71
Other | | 0.1048 | | | 2.30
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
@ -273,4 +278,7 @@ Total # of neighbors = 3340
Ave neighs/atom = 6.68
Neighbor list builds = 4580
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:04

284
examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 Normal file
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LAMMPS (22 Sep 2017)
# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 7.9020345 7.303289 14.733929
100 8.3214325 8.385843 13.166247
150 5.7168419 5.6083988 9.7224198
200 3.8875348 4.0840705 7.9912973
250 4.2933724 4.2410519 7.7200953
300 4.5452314 4.2434949 8.6709832
350 5.446489 5.6166962 11.300536
400 6.0682558 5.7787878 12.106852
450 5.3884296 5.5066688 9.9100012
500 4.8046418 4.7115986 9.9769201
550 4.9043933 4.6240966 9.319336
600 4.6843238 4.9571246 9.5325487
650 5.1952989 5.195648 9.6187047
700 5.4163364 5.2938289 10.136655
750 5.6723178 5.0670261 11.415221
800 5.9379901 5.6402916 10.815209
850 5.0695389 5.3021432 10.742859
900 4.6498961 4.7111912 9.8453525
950 4.4811637 5.1701321 9.4217645
1000 4.750149 4.2420768 9.3510788
1050 4.5973376 5.2046787 9.8633025
1100 4.7879516 4.9051338 9.8658577
1150 5.0528775 5.5048673 10.110905
1200 4.992684 5.2482046 9.9610521
1250 4.8475843 4.8499105 9.575365
1300 5.2930179 5.0593567 10.869332
1350 5.4722311 5.0830422 10.69342
1400 4.8165864 4.9851485 10.042141
1450 4.6276548 4.5643142 9.2306057
1500 5.0197119 4.5470582 8.7204541
1550 4.878215 5.158312 10.264148
1600 5.4917782 5.3121766 10.273923
1650 5.4381825 5.1698438 9.9823968
1700 4.9206398 5.2852701 9.5806048
1750 4.9226742 4.7164231 8.932911
1800 4.9733613 4.8776709 9.6638069
1850 5.1327098 4.8503755 10.170281
1900 5.9114024 6.0045781 10.515973
1950 5.2332897 5.7899133 10.436353
2000 5.286098 5.3874673 10.124669
2050 5.0167541 5.490974 9.6476751
2100 5.3933017 5.372036 9.7187857
2150 4.8288683 4.7937794 9.2252452
2200 5.0760371 4.8515447 9.8373704
2250 5.5626387 5.5509581 10.274505
2300 5.1009883 4.9400598 10.300516
2350 5.3148808 5.4689154 9.9240269
2400 4.8720251 4.9341152 10.32893
2450 5.1964062 5.394913 9.6729737
2500 4.9715986 5.1500527 10.925999
2550 5.1240848 4.3358732 9.9783677
2600 4.7387276 4.3732544 9.4545219
2650 4.6787161 4.7001729 9.4697272
2700 5.5549736 5.4437977 10.581898
2750 5.523176 5.0416156 10.338311
2800 5.3864512 5.439205 10.079435
2850 5.5675261 5.2310133 10.524415
2900 5.2628013 5.3641439 10.160587
2950 4.7300407 4.6838026 8.9617691
3000 5.1744361 4.5005726 10.487918
3050 5.2239211 5.3030573 10.376913
3100 5.1016236 5.0700451 9.4697833
3150 5.0661402 5.142376 9.5591223
3200 5.397775 4.9229072 10.389504
3250 5.5515257 5.2365437 10.265586
3300 5.844715 5.2552463 10.065811
3350 4.888658 5.0636003 10.129015
3400 4.55264 5.0703435 8.7178922
3450 4.992088 5.2487278 10.087295
3500 5.3469913 4.785277 9.8944509
3550 5.217282 5.3011196 9.6306807
3600 5.8928519 4.9717327 10.897022
3650 6.0118006 5.9046823 11.2352
3700 5.0667885 5.2572827 10.266895
3750 4.8133435 4.8991016 9.4760522
3800 4.5125756 4.8295067 9.0226716
3850 4.4651224 4.678168 8.7474636
3900 4.9811965 4.687682 9.0547397
3950 5.2387906 5.4772104 10.416997
4000 5.3576384 5.896421 10.524538
4050 5.8265842 5.7449599 10.527804
4100 5.2276111 5.1866643 10.1139
4150 5.2739201 4.8869905 9.5700647
4200 4.7943987 4.4305245 8.8436208
4250 4.9285996 4.9591754 10.121985
4300 5.5289613 6.0688348 10.898698
4350 5.6673111 5.3636174 10.569902
4400 4.7882862 5.3060196 10.050009
4450 5.1309456 4.9776646 9.8804906
4500 5.0629205 4.7277565 8.7584435
4550 5.1009496 4.8110658 9.4666416
4600 5.5858872 5.4123191 12.263621
4650 5.5585654 5.8537188 10.258869
4700 4.8064416 5.060519 10.153314
4750 4.7181218 5.0631685 9.3624778
4800 4.871496 4.8872111 9.7435175
4850 4.8297469 4.6464864 9.6852358
4900 5.5682142 5.5530971 10.073983
4950 5.1322491 5.3402989 10.283117
5000 5.4516954 5.6198027 11.223665
5050 5.1488128 5.1092478 10.375804
5100 4.4000207 4.7355267 9.5152048
5150 4.6501804 5.0426405 9.5383808
5200 4.8589325 4.9719089 8.8114996
5250 5.0343815 4.8677968 10.967149
5300 5.6710156 5.5661349 11.436985
5350 5.2243912 5.101865 9.9427717
5400 4.3337053 4.6325695 9.6917273
5450 4.6217314 5.0129144 9.1988349
5500 5.1014594 4.7848497 10.516995
5550 5.0465061 4.9173385 9.3561229
5600 4.8643636 4.860697 10.428496
5650 5.6536439 5.4434563 10.014098
5700 4.9734376 4.7193345 9.5610177
5750 5.3414745 5.148175 11.048378
5800 5.4363776 5.0286279 10.85538
5850 5.1060233 5.1350774 9.3190058
5900 4.5611096 4.4980661 8.8914749
5950 4.4264357 4.7757911 8.4601102
6000 5.059237 5.6791366 10.779186
6050 5.3216769 5.8043231 10.290497
6100 5.0261845 5.3700963 10.430661
6150 5.8132491 5.5245642 10.675176
6200 5.2346131 5.21174 10.332249
6250 5.3756188 4.787094 9.7496811
6300 5.2054751 4.7341501 10.034542
6350 5.1908834 4.9041004 9.2702025
6400 4.2876866 4.3860725 9.3793733
6450 5.1264657 4.8049065 9.9620589
6500 5.019625 5.4901247 9.821544
6550 5.3251841 5.3680612 10.021716
6600 5.2494437 4.8680991 9.5942134
6650 5.1676116 5.6642827 9.8496995
6700 5.423067 5.4226985 10.171776
6750 4.9274053 5.3926204 9.8502911
6800 4.9887802 5.0472917 10.111779
6850 4.7201661 4.83946 9.6275293
6900 4.6270723 4.3137963 9.9911883
6950 4.7942567 4.8427671 9.6135269
7000 5.0437851 5.1894655 9.8059441
7050 5.4225853 5.6730348 10.380611
7100 5.3526725 5.366095 10.809916
7150 5.4601926 5.288364 10.565143
7200 5.1693092 5.2974578 9.849408
7250 4.636056 4.9049993 8.886325
7300 4.3959701 4.329844 9.2339636
7350 4.565932 4.5362817 9.4502211
7400 4.8815031 5.2467956 9.533884
7450 5.0423354 5.4958195 10.746164
7500 5.4986547 5.4120911 10.642538
7550 4.8194458 4.6515196 9.3519793
7600 4.3485953 4.9262925 9.2856337
7650 4.6044397 4.8926749 9.1169078
7700 4.887369 5.14193 10.058145
7750 5.5487873 5.5141636 11.432779
7800 5.4104699 5.5487467 11.192853
7850 4.854184 5.057851 9.6193733
7900 4.6510371 4.6445148 9.5905654
7950 4.9814759 4.7704719 9.4965789
8000 4.7758292 5.1937876 9.4849264
8050 4.7782452 4.5663494 9.7289633
8100 4.8225098 5.3648384 9.5979339
8150 6.0148826 5.3649476 11.154587
8200 5.827507 5.5169147 10.572628
8250 5.0297257 5.1234338 9.3020411
8300 4.6046603 4.5570973 8.8827391
8350 5.3644712 5.1981202 10.229824
8400 5.1883813 5.4376828 9.9731365
8450 5.3046097 5.7491798 11.164114
8500 5.2650074 5.1202378 10.749497
8550 4.7905964 5.2786974 10.550609
8600 4.617429 4.7393959 9.0461214
8650 4.6256633 4.5693007 9.3443004
8700 4.7009411 4.030803 8.9360375
8750 5.3789708 4.760461 9.8339628
8800 5.7463414 5.4243514 10.470581
8850 5.157278 5.5842305 11.486137
8900 5.0475937 5.1205189 10.086114
8950 4.5184928 4.7852537 9.5368998
9000 4.5055459 4.9449201 9.4658539
9050 5.0035206 4.9128749 9.0698534
9100 4.821598 4.8336838 9.3036301
9150 5.4258294 5.6834484 10.695099
9200 6.3446945 5.3907995 11.225169
9250 4.8853033 5.4945962 9.8970725
9300 4.6751599 4.9974483 9.754605
9350 4.8758504 4.905638 9.4632169
9400 4.7936798 4.9838949 10.272661
9450 5.0815525 5.4520368 9.6176533
9500 5.6312632 5.5596893 10.352406
9550 5.0373182 5.0675577 10.549761
9600 4.9424044 4.7441107 9.6055995
9650 4.4176445 4.6896883 8.9482316
9700 4.8480419 4.9664903 10.140515
9750 5.0869492 5.6569476 10.616019
9800 5.6557237 5.4549563 10.34766
9850 5.4099086 5.6741059 10.187811
9900 4.8200517 4.931253 9.0858362
9950 4.6887887 4.9860091 10.703951
10000 5.266225 5.2694816 9.5314566
Loop time of 2.5963 on 4 procs for 10000 steps with 500 atoms
Performance: 1663904.185 tau/day, 3851.630 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.28841 | 0.29049 | 0.29324 | 0.3 | 11.19
Neigh | 1.0622 | 1.078 | 1.0899 | 1.0 | 41.52
Comm | 0.55877 | 0.56907 | 0.58702 | 1.4 | 21.92
Output | 0.0028131 | 0.0034448 | 0.0052423 | 1.8 | 0.13
Modify | 0.54339 | 0.54747 | 0.54917 | 0.3 | 21.09
Other | | 0.1078 | | | 4.15
Nlocal: 125 ave 128 max 121 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 453.75 ave 460 max 450 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Neighs: 845 ave 874 max 787 min
Histogram: 1 0 0 0 0 0 0 1 1 1
Total # of neighbors = 3380
Ave neighs/atom = 6.76
Neighbor list builds = 4592
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

276
examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.4
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@ -1,276 +0,0 @@
LAMMPS (30 Jul 2016)
# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
# these commads show the different methods that may be used to impose
# a constant stress through isotropic or anisotropic coupling
fix 1 all npt/uef temp 0.722 0.722 0.5 iso 10 10 5 erate 0.5 0.5 ext z
#fix 1 all npt/uef temp 0.722 0.722 0.5 z 10 10 5 erate 0.5 0.5 ext xyz
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
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 = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281 -> bins = 11 11 11
Memory usage per processor = 2.38201 Mbytes
Step 1_press[ 1_press[ 1_press[
0 6.3937851 7.0436438 6.4461087
50 7.9020345 7.303289 14.733929
100 8.3214325 8.385843 13.166247
150 5.7168419 5.6083988 9.7224198
200 3.8875348 4.0840705 7.9912973
250 4.2933724 4.2410519 7.7200953
300 4.5452314 4.2434949 8.6709832
350 5.446489 5.6166962 11.300536
400 6.0682558 5.7787878 12.106852
450 5.3884296 5.5066688 9.9100012
500 4.8046418 4.7115986 9.9769201
550 4.9043933 4.6240966 9.319336
600 4.6843238 4.9571246 9.5325487
650 5.1952989 5.195648 9.6187047
700 5.4163364 5.2938289 10.136655
750 5.6723178 5.0670261 11.415221
800 5.9379901 5.6402916 10.815209
850 5.0695389 5.3021432 10.742859
900 4.6498961 4.7111912 9.8453525
950 4.4811637 5.170132 9.4217644
1000 4.7501491 4.2420769 9.3510789
1050 4.5973375 5.2046786 9.8633021
1100 4.7879517 4.905134 9.8658575
1150 5.0528775 5.5048673 10.110907
1200 4.9926837 5.2482072 9.961051
1250 4.8475661 4.8499052 9.5753719
1300 5.2929874 5.0593404 10.869345
1350 5.4722108 5.083063 10.693408
1400 4.816304 4.9851244 10.041255
1450 4.6280905 4.5646059 9.2298768
1500 5.01985 4.5471327 8.721625
1550 4.8741077 5.1549887 10.256565
1600 5.4916921 5.3197646 10.281538
1650 5.4772243 5.1837045 9.9982297
1700 4.9419503 5.2869766 9.5825456
1750 5.0000465 4.6358961 8.8873809
1800 5.0008968 4.9755404 10.274347
1850 5.3911106 5.0602442 10.252838
1900 5.6306791 5.5982927 11.287727
1950 5.0117663 4.9037147 9.9079668
2000 4.9080829 4.8206128 9.2645313
2050 4.7794302 4.5942332 9.22621
2100 5.1197536 4.884078 9.9557557
2150 5.5674448 4.9602998 10.825168
2200 5.9993278 5.484917 11.201052
2250 5.619781 5.2475017 10.382149
2300 4.7213112 4.5460993 10.254176
2350 4.4310098 4.6363048 8.2696199
2400 4.2798177 4.1485611 8.2037599
2450 5.0414399 5.2572888 10.126969
2500 5.2807077 5.4633007 10.424033
2550 5.4538601 5.3268172 10.06153
2600 4.9750473 5.2268468 10.433373
2650 4.8397032 5.2258654 9.8686538
2700 4.8943282 4.7637421 9.8715146
2750 4.8870682 4.7334316 9.2096451
2800 4.7611053 4.9820018 9.0797655
2850 4.826047 5.2478652 10.549013
2900 5.5999506 5.0160442 9.6169413
2950 5.6210454 5.1519961 10.23173
3000 5.2132243 5.1449194 9.9778889
3050 5.651798 5.5919186 10.772823
3100 4.8453492 4.6559497 9.175617
3150 4.359467 4.9901271 8.512659
3200 4.5724772 4.8788065 9.2580198
3250 5.3195893 5.6518901 10.562311
3300 5.4571458 5.9778537 11.804991
3350 5.1322763 5.280149 10.894715
3400 4.9393514 4.9051844 9.3048468
3450 4.6741698 4.6317669 9.4965959
3500 4.8634066 4.9618835 8.926419
3550 4.7096981 4.4196734 9.5607265
3600 5.1871839 5.3427606 9.9467134
3650 5.7619975 5.2486309 10.359674
3700 5.2563068 5.4591612 10.360825
3750 5.2492743 5.4861677 9.7648858
3800 5.0335744 5.2240642 9.6668438
3850 5.1003253 5.0865548 11.111281
3900 5.2978019 5.2126205 10.581896
3950 5.0067291 5.2645911 10.750446
4000 4.6513682 4.7407991 9.3959165
4050 4.1903728 4.4021987 8.8451881
4100 5.0089655 4.4961608 9.7363416
4150 5.1557684 5.6110293 10.804015
4200 5.2607824 5.3663361 10.663617
4250 5.0134036 5.1164765 9.3320261
4300 4.2919496 4.6118896 9.2176556
4350 4.9118467 4.9766595 9.8989104
4400 5.7694762 5.2410849 10.660891
4450 5.3793656 5.4714178 10.784611
4500 5.187077 5.0952514 9.6404449
4550 4.9522826 4.5959954 10.30975
4600 4.9512246 5.0305627 10.295169
4650 5.8017637 5.3485687 10.411051
4700 5.2499784 4.8217382 10.077816
4750 4.9961796 4.9148313 9.4660475
4800 4.8958835 4.6546838 9.1730325
4850 4.7408482 5.1862514 9.9399226
4900 4.999383 4.9513486 9.5506941
4950 5.0375134 4.63474 10.325618
5000 5.0274884 5.391675 9.592851
5050 5.3817822 5.5141892 11.43286
5100 5.533224 5.1489534 10.56325
5150 4.4884587 4.8979144 9.7439562
5200 4.7352575 4.2854079 8.8328248
5250 4.6347427 4.7579757 9.5316726
5300 4.9765192 5.1378784 9.7376039
5350 5.1899675 4.9469798 10.699202
5400 5.0178189 5.47536 9.707559
5450 4.9537295 5.1651951 9.7430567
5500 4.8448459 4.6800231 9.297621
5550 5.1703386 4.865903 10.090954
5600 5.6293349 5.4332687 10.047955
5650 5.2729245 6.180173 10.259202
5700 5.1034054 5.2082315 10.031079
5750 5.0982009 5.0158875 10.3517
5800 4.8139573 4.8454398 10.001093
5850 5.3237843 4.9860148 10.493724
5900 4.421652 4.7147453 10.30137
5950 5.3475173 4.8489279 9.7495241
6000 5.013939 4.796874 9.7433063
6050 5.1111778 5.2773346 10.245638
6100 5.1484609 5.2230939 9.9800589
6150 5.0101213 5.0702323 9.7021038
6200 4.5881964 5.2635287 9.3903355
6250 5.5340791 5.5956851 10.809705
6300 5.3121762 5.3679934 9.4683653
6350 5.072589 5.0111289 10.494452
6400 5.3134876 5.3779245 11.439347
6450 4.9930408 5.3215491 10.287925
6500 4.6925854 4.4527123 9.3141266
6550 4.5127115 4.5276223 9.2970101
6600 4.6857945 5.0039986 9.8782575
6650 5.4210348 4.6775837 10.404812
6700 5.416291 5.1705872 10.935776
6750 5.2396825 5.0306589 10.14922
6800 5.3579349 4.9442072 10.510841
6850 4.8287972 4.4930847 9.4697502
6900 4.9688784 4.5977364 10.004321
6950 4.7853293 4.5578984 9.0727469
7000 5.0589506 4.9662362 11.04237
7050 5.2657677 5.3989373 10.712811
7100 5.5373555 5.6700228 10.099215
7150 4.7085526 4.4207863 9.417028
7200 4.7480934 4.8575585 9.970864
7250 5.2732588 5.211703 9.8573725
7300 5.0152654 5.5514349 11.104278
7350 4.9255785 5.3533123 10.69476
7400 5.1041241 5.0597338 9.5918592
7450 4.7333067 4.584844 10.820426
7500 4.9157751 5.0274623 10.706391
7550 4.8231717 5.2251684 9.7721097
7600 4.5115685 4.6809903 9.1230191
7650 4.76928 5.0869557 9.2881957
7700 5.1014383 5.4733369 9.9024386
7750 5.7812792 5.6404429 10.895814
7800 5.451651 5.4137204 10.471661
7850 4.7982757 5.2043999 10.046712
7900 4.4490306 4.546108 8.3934233
7950 4.3147055 4.489834 8.8833017
8000 5.0558378 5.1022203 11.21385
8050 6.0715673 5.9289687 12.007167
8100 5.4463621 5.8686057 9.7475724
8150 4.6295786 4.5658519 8.9353979
8200 4.4109788 4.4122705 8.8574801
8250 4.9903375 5.2807872 10.024069
8300 5.2930602 5.7480682 10.33242
8350 5.6166755 5.3279586 10.761278
8400 5.2344331 5.3991078 10.261601
8450 4.9395736 4.8421048 10.544976
8500 4.8692729 4.4538669 10.38133
8550 4.7746965 4.5959252 10.413873
8600 4.4344376 4.9176179 9.0368016
8650 5.0230802 4.7795825 8.5121429
8700 4.9279145 4.8844196 10.145405
8750 5.343116 5.7462499 11.191805
8800 5.4073851 5.1952022 9.6534892
8850 5.6085471 5.1332845 10.28282
8900 4.9077946 5.1446696 9.236557
8950 4.9416647 5.2071136 10.106251
9000 5.4201564 5.3733264 11.081109
9050 5.9648951 5.5501112 12.621681
9100 4.8947991 5.2187898 10.470022
9150 4.48197 4.1036268 8.4201904
9200 4.3946543 4.3973715 8.5340163
9250 5.3021965 5.2717867 9.2560849
9300 5.1768568 5.8272523 10.232503
9350 5.7291082 5.7641611 11.622836
9400 5.5971415 6.0957826 11.948662
9450 4.6317008 4.8550521 9.7699372
9500 4.3364192 4.4197985 8.8085022
9550 4.4961662 4.5930997 9.6064493
9600 4.901858 5.3789866 10.044551
9650 5.2916208 4.9071387 9.9083075
9700 4.8995154 4.78658 9.3871144
9750 5.5045136 5.3070515 10.969147
9800 5.2729372 6.0714054 11.027892
9850 4.8794625 5.2788176 10.100819
9900 4.6173961 4.6918339 9.2090718
9950 4.7478539 4.6911854 8.6831286
10000 4.9331146 5.3771408 11.489778
Loop time of 2.62782 on 4 procs for 10000 steps with 500 atoms
Performance: 1643945.149 tau/day, 3805.429 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.29968 | 0.30667 | 0.31341 | 1.2 | 11.67
Neigh | 1.0173 | 1.0395 | 1.0668 | 2.1 | 39.56
Comm | 0.55804 | 0.59161 | 0.62132 | 3.5 | 22.51
Output | 0.0028653 | 0.0035743 | 0.0056112 | 2.0 | 0.14
Modify | 0.5692 | 0.5732 | 0.57625 | 0.4 | 21.81
Other | | 0.1132 | | | 4.31
Nlocal: 125 ave 130 max 121 min
Histogram: 1 1 0 0 0 0 1 0 0 1
Nghost: 452.25 ave 455 max 449 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Neighs: 837 ave 882 max 804 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Total # of neighbors = 3348
Ave neighs/atom = 6.696
Neighbor list builds = 4598
Dangerous builds = 0
Total wall time: 0:00:02

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LAMMPS (22 Sep 2017)
Total wall time: 0:00:02

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LAMMPS (22 Sep 2017)
# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
Neighbor list info ...
update every 1 steps, delay 0 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281, bins = 11 11 11
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair lj/cut, perpetual
attributes: half, newton on
pair build: half/bin/newton/tri
stencil: half/bin/3d/newton/tri
bin: standard
Per MPI rank memory allocation (min/avg/max) = 2.71 | 2.71 | 2.71 Mbytes
Step c_1_press[1] c_1_press[2] c_1_press[3]
0 6.3937851 7.0436438 6.4461087
50 10.369902 10.999889 6.5437384
100 12.411384 13.145871 7.8892802
150 12.88182 12.114068 7.5155182
200 10.375571 10.979773 6.5624056
250 10.158901 10.251273 5.4525068
300 10.011314 9.8371382 5.4031393
350 9.4890008 9.7992108 5.054963
400 9.1715116 9.2647886 4.9600208
450 9.8495961 9.3353483 4.986786
500 9.5903809 8.576173 4.8252116
550 8.8057509 9.7152078 4.9089022
600 8.9743682 10.031277 4.8924072
650 10.233852 9.3059527 5.1977058
700 9.2361906 9.6439971 5.0923762
750 10.449751 9.5911465 5.2548714
800 9.8366858 9.9873885 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325811 9.3910947 5.1466627
950 9.1911905 9.1518996 4.8275336
1000 9.2871726 9.8508563 5.2674079
1050 9.7052021 10.291782 5.1603606
1100 9.9425831 10.361849 5.5520586
1150 10.37757 10.265897 5.5997238
1200 9.636703 10.354446 5.4138755
1250 9.2075215 9.1705175 4.9806575
1300 9.7125393 8.7247632 4.8527793
1350 10.146277 9.8323819 4.8958397
1400 9.1957181 9.7052513 5.2335098
1450 9.4667213 8.9007965 4.7073369
1500 9.0965389 9.8398957 4.8891559
1550 10.06178 9.8138538 5.1638382
1600 10.143509 9.7138732 5.0784492
1650 9.9512338 9.8872687 5.1954485
1700 9.3001767 8.4717446 4.9066425
1750 9.1538623 9.449051 4.9792008
1800 10.647126 9.9223864 4.9100709
1850 10.58929 9.5949045 5.4586105
1900 9.1522315 10.1302 5.1997482
1950 9.101169 9.4253005 5.1420221
2000 9.6193051 9.6907925 5.1624939
2050 9.6709026 9.9097494 5.0839389
2100 10.057719 9.4467483 4.8687849
2150 9.1739276 9.1641054 5.1634915
2200 9.5136146 9.2946745 4.9764961
2250 9.3797544 9.1230688 5.0899386
2300 10.298029 9.4044845 5.2381589
2350 9.9207185 9.7553339 5.1366828
2400 9.6642531 9.8963683 4.8646464
2450 8.7643842 9.3435464 4.9072249
2500 9.5049695 9.5989949 5.0092494
2550 9.6320496 9.4008794 4.8200251
2600 9.903178 9.4782306 5.0650137
2650 9.4189501 9.2165039 5.1789521
2700 9.0208832 9.348362 4.8609921
2750 9.6783103 9.8040877 5.0079603
2800 10.031195 10.619877 5.374209
2850 9.8303748 10.254827 5.3671813
2900 9.1249173 8.5172277 5.2143577
2950 9.0730525 9.2540699 4.8573951
3000 9.9958033 9.6279178 5.1505831
3050 9.3665306 9.5285363 5.1160245
3100 9.299668 9.0685264 5.0511145
3150 9.0579805 9.4816527 5.2936574
3200 9.5941 9.7325027 5.1824229
3250 10.194794 9.4171587 5.443428
3300 9.5927373 9.4430409 4.8998086
3350 9.9600944 9.4542266 5.5225391
3400 9.7209098 10.024835 5.535451
3450 8.6519155 8.9415312 4.8385083
3500 10.096352 8.8783306 4.9350231
3550 9.3491636 9.5548236 5.2751
3600 9.6919611 9.7076185 5.1635464
3650 10.481089 9.4863551 5.3286659
3700 9.5756116 9.2201941 5.226026
3750 9.6434932 9.5295221 5.0288715
3800 9.9269327 10.205704 4.7808382
3850 9.3189899 10.218335 4.83239
3900 9.609462 9.3080222 5.0195027
3950 9.5231033 8.869665 5.1015894
4000 9.6412436 9.3303396 4.8401661
4050 9.8174742 9.4591309 5.4392126
4100 9.7799256 9.6304628 4.672532
4150 9.8013021 10.139168 5.5527338
4200 9.2342593 9.2257279 5.2050637
4250 10.018762 10.415623 5.389449
4300 9.0369099 8.3453432 4.8345057
4350 9.6482435 9.2127862 4.7007287
4400 9.1131695 8.4018843 5.1782917
4450 9.1035579 9.6671216 4.8282646
4500 8.9284156 9.8070543 4.8713415
4550 10.131312 9.8932255 4.9533532
4600 10.077058 10.137857 5.0295905
4650 10.173958 9.1894558 5.6784615
4700 9.4202409 8.6802878 5.0213632
4750 9.9258459 9.3402009 5.3392346
4800 9.8529686 9.5514806 5.1122451
4850 10.161646 9.244328 5.1681917
4900 9.3419622 9.8193483 5.2391261
4950 9.4263728 10.150522 5.043291
5000 9.3869223 9.1981116 5.1708012
5050 8.9996015 9.4572528 5.1843173
5100 8.9894979 9.5093357 4.8005208
5150 9.7942953 9.7335166 5.198425
5200 9.8904105 9.8505698 5.3255803
5250 10.222488 9.0105229 5.0736676
5300 9.1670895 10.615218 5.323205
5350 9.7642772 9.6199466 5.5903157
5400 8.8178616 9.1035263 4.9848621
5450 9.6779115 9.5531466 5.0626435
5500 9.4723384 9.8744061 4.8594102
5550 9.2659141 9.3866112 5.1213249
5600 9.9307711 10.011157 4.7073137
5650 9.1360772 10.050505 5.3293825
5700 8.9098929 9.7579153 5.3489592
5750 8.7670629 9.3719349 5.4463723
5800 9.0459529 8.7757212 4.8544378
5850 9.434501 9.7207864 4.7607373
5900 9.1211752 9.7909617 5.4247162
5950 10.12889 10.010702 5.360621
6000 9.703862 9.3482478 5.0059776
6050 9.9038104 8.8812394 5.1991618
6100 9.5438555 9.4415027 4.9217198
6150 10.192211 9.2429673 5.1715813
6200 10.306686 9.1384768 4.7312526
6250 9.4873042 9.9164005 5.0562414
6300 9.8842909 9.730243 5.1300241
6350 9.9418731 9.9679301 5.0582982
6400 9.4128222 9.292455 5.4644225
6450 8.7305012 8.0605057 4.5415131
6500 8.8577233 8.5832574 4.40194
6550 9.6163915 9.2509075 5.1138801
6600 10.128781 10.078794 5.4904826
6650 9.6019333 9.5285605 5.58386
6700 10.021737 10.073117 5.1420822
6750 10.495681 10.002678 5.0176241
6800 9.9675843 10.053135 5.3183498
6850 9.2289727 9.2937883 5.2061573
6900 9.3004627 9.8324369 4.9496725
6950 9.02096 9.3364941 4.9229962
7000 9.5391177 9.1122871 5.1137302
7050 9.5599 9.5978836 5.1530405
7100 9.4939385 9.641504 5.3032985
7150 9.7088291 9.7821494 5.0252857
7200 9.6044672 8.9831056 4.7110805
7250 9.1933876 9.044105 5.1760484
7300 8.8666209 8.8262052 5.0675085
7350 8.9601722 8.8080504 4.6713412
7400 9.7343434 9.230838 5.0227894
7450 10.465298 10.086546 5.3538547
7500 9.8348497 9.6682345 5.6155581
7550 9.2055261 9.9530385 5.2999975
7600 10.058087 10.359037 5.5097355
7650 10.049127 9.1073265 5.677653
7700 9.8658364 9.3018637 5.1476764
7750 9.1199366 9.0783067 5.0848865
7800 8.8578293 8.7974398 5.2016434
7850 9.775635 9.463061 5.3655492
7900 9.295538 9.5095055 4.8011116
7950 9.6493214 9.8679316 5.5265297
8000 9.8347059 9.766271 5.0480481
8050 10.221272 9.8343303 5.1569604
8100 9.9470574 9.6982535 5.2138091
8150 9.7416712 9.9761168 5.3335775
8200 9.6885832 9.7871945 5.084485
8250 9.4437905 9.6080847 5.1152245
8300 9.8251187 9.381407 5.2040497
8350 9.997553 10.13024 5.4380783
8400 8.964249 9.7006666 5.3283399
8450 9.0154607 8.9476167 4.9831421
8500 9.7376641 8.943646 4.8864283
8550 9.0838444 9.2479888 4.9685049
8600 9.6403296 9.8366009 5.0968951
8650 9.6635046 10.308254 5.2703839
8700 10.365594 10.611924 5.1621352
8750 9.805264 10.361514 5.1519855
8800 9.5028336 10.227006 5.2248281
8850 10.183228 9.921676 5.3720572
8900 9.3635214 9.6744843 5.2400037
8950 10.670314 9.9503151 5.1614572
9000 9.7127361 9.6573131 5.3563693
9050 8.7056986 9.0613731 5.046923
9100 8.9478272 9.0640872 4.9287586
9150 8.8313013 8.5112475 5.2262306
9200 9.364301 8.959883 5.0174211
9250 10.288615 9.1790518 5.0426516
9300 9.617956 9.7241075 5.3777373
9350 10.0358 9.5309547 5.4949469
9400 9.8158206 10.060424 5.3424158
9450 10.005718 9.1139373 4.9685999
9500 9.806939 9.6244612 5.1818962
9550 10.28972 9.3960873 5.0642479
9600 10.312876 9.4252906 5.2704439
9650 9.6829433 9.9125054 4.9184741
9700 9.6234227 10.008167 5.1544723
9750 10.025877 9.4306579 5.3817937
9800 9.3702702 9.6149983 4.8804752
9850 9.4719715 9.1649874 5.1584215
9900 8.9906714 9.1807845 4.8599792
9950 9.1661525 9.1219335 4.8148579
10000 9.1946626 9.3436899 5.0765307
Loop time of 2.3144 on 4 procs for 10000 steps with 500 atoms
Performance: 1866574.813 tau/day, 4320.775 timesteps/s
99.7% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.24989 | 0.25356 | 0.25618 | 0.5 | 10.96
Neigh | 1.0785 | 1.0971 | 1.1047 | 1.0 | 47.40
Comm | 0.56674 | 0.57565 | 0.59467 | 1.5 | 24.87
Output | 0.0038562 | 0.0045416 | 0.006454 | 1.6 | 0.20
Modify | 0.26644 | 0.2701 | 0.27307 | 0.5 | 11.67
Other | | 0.1134 | | | 4.90
Nlocal: 125 ave 135 max 121 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Nghost: 462.75 ave 468 max 457 min
Histogram: 1 1 0 0 0 0 0 0 0 2
Neighs: 861.75 ave 946 max 830 min
Histogram: 3 0 0 0 0 0 0 0 0 1
Total # of neighbors = 3447
Ave neighs/atom = 6.894
Neighbor list builds = 4556
Dangerous builds = 0
Please see the log.cite file for references relevant to this simulation
Total wall time: 0:00:02

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LAMMPS (30 Jul 2016)
# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 1 by 1 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
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 = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281 -> bins = 11 11 11
Memory usage per processor = 2.40217 Mbytes
Step 1_press[ 1_press[ 1_press[
0 6.3937851 7.0436438 6.4461087
50 10.369902 10.999889 6.5437384
100 12.411384 13.145871 7.8892802
150 12.88182 12.114068 7.5155182
200 10.375571 10.979773 6.5624056
250 10.158901 10.251273 5.4525068
300 10.011314 9.8371382 5.4031393
350 9.4890008 9.7992108 5.054963
400 9.1715116 9.2647886 4.9600208
450 9.8495961 9.3353483 4.986786
500 9.5903809 8.576173 4.8252116
550 8.8057509 9.7152078 4.9089022
600 8.9743682 10.031277 4.8924072
650 10.233852 9.3059527 5.1977058
700 9.2361906 9.6439971 5.0923763
750 10.449751 9.5911465 5.2548714
800 9.8366857 9.9873885 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325813 9.3910946 5.1466624
950 9.1911919 9.1519006 4.8275345
1000 9.2871712 9.8508501 5.2674099
1050 9.7052035 10.291793 5.160359
1100 9.9425552 10.361827 5.5520484
1150 10.377563 10.26588 5.5997436
1200 9.6368269 10.354413 5.4137873
1250 9.2071055 9.1706334 4.9800411
1300 9.7140516 8.7257777 4.8536943
1350 10.145983 9.8247797 4.8921813
1400 9.1998975 9.6935675 5.2269871
1450 9.4838136 8.9035726 4.6867121
1500 9.066389 9.811658 4.8875316
1550 10.007083 9.8946118 5.204609
1600 9.722137 9.9291588 5.326712
1650 9.7424614 9.6995966 5.3577819
1700 9.7185135 9.5922931 5.385856
1750 9.6368481 8.1414594 5.0046079
1800 9.8065782 9.6798036 4.92473
1850 9.0463737 10.024205 5.6495695
1900 9.0774484 10.527582 5.0363426
1950 9.1691461 10.049703 4.8517514
2000 9.7619602 10.049532 5.2088038
2050 9.9203348 9.8056395 5.7699852
2100 9.1455665 9.5864018 5.1410542
2150 8.8501135 9.7917307 5.141824
2200 9.1433685 9.8168548 5.1742441
2250 9.3248968 10.454532 5.5456356
2300 10.210505 9.361499 5.0935226
2350 9.5041186 9.598986 5.2451005
2400 8.968896 9.2811921 4.7799868
2450 9.8201159 10.133892 4.9981817
2500 9.4421084 9.7875766 5.4124809
2550 9.6410643 9.9148309 5.0603288
2600 9.3810676 9.5346849 5.3233836
2650 9.2340337 8.7233538 5.0361302
2700 9.405597 9.7848488 4.7537042
2750 9.9447412 9.2366502 4.9736459
2800 10.189443 9.452684 5.624362
2850 9.6680124 9.0941543 5.0101469
2900 8.4350889 9.1595018 4.7706866
2950 9.0056117 9.3498593 4.7655963
3000 9.4795416 9.7400747 5.4705868
3050 9.6605264 9.4558374 5.1240166
3100 9.681451 9.7966554 5.3174458
3150 9.7887528 9.7371194 4.9349103
3200 9.9720054 9.5592538 5.2306417
3250 10.185023 9.9436037 5.4127312
3300 9.9670676 9.6069307 5.026261
3350 9.0090411 9.5975249 4.8881019
3400 9.6535707 9.748683 4.9933873
3450 9.7774977 9.7570511 4.8512619
3500 9.7250053 10.36386 5.4057249
3550 9.567788 9.773413 5.3936671
3600 9.2094148 9.0211247 5.2328675
3650 9.3512098 9.73407 4.576624
3700 9.159074 9.2611591 5.2996448
3750 9.4772798 8.9792211 5.1007079
3800 9.3898357 9.1150609 5.2126508
3850 9.2466312 9.1460651 4.867472
3900 9.9316993 9.3061137 5.1219265
3950 9.2550913 9.780254 5.371885
4000 10.005356 9.7328972 5.2535791
4050 9.5228242 9.5134113 5.4181393
4100 9.576808 10.082425 5.1272491
4150 10.20265 9.6667058 5.529118
4200 9.9443671 10.09427 5.6163734
4250 9.4956875 9.9462818 5.0820085
4300 10.350144 10.003702 5.1621505
4350 10.119486 9.8691507 5.4913457
4400 9.4991604 10.516185 5.2512264
4450 9.0812854 9.2835603 5.1695714
4500 9.7538478 8.5298834 4.5954607
4550 9.8920394 9.3581299 5.202587
4600 9.2694921 9.3338291 5.201958
4650 10.925818 9.5062049 4.8694531
4700 11.020014 10.130224 5.582409
4750 9.5005142 9.3571561 5.456739
4800 9.6670147 9.6628702 5.0451252
4850 9.134147 9.1308788 4.7950594
4900 9.7466206 8.6171443 4.8716275
4950 9.0397505 9.1996036 5.2010502
5000 9.6898652 9.8914655 5.3959279
5050 10.06771 9.7523891 5.3690408
5100 10.000963 9.6279379 5.4077384
5150 9.8686159 10.179702 5.0686824
5200 9.8866247 9.725152 5.4350049
5250 9.2068346 10.214424 5.3187713
5300 9.713992 9.8069045 5.496359
5350 9.423852 9.364085 5.2144606
5400 9.4350241 9.5584633 5.0339001
5450 10.555124 10.784922 5.1938072
5500 9.4147344 10.33187 5.4360602
5550 9.8514653 9.6575827 5.4959779
5600 9.3138107 9.6592624 4.941387
5650 9.1224809 8.7112257 5.0435936
5700 8.8289158 10.749686 4.8916132
5750 9.7200279 10.030606 5.2033161
5800 9.8439873 9.6289015 5.5131934
5850 9.6257294 9.4128988 4.9196038
5900 9.7490214 9.5776313 5.0301815
5950 9.1430855 10.108944 5.1406243
6000 9.3358644 9.5633737 4.9787073
6050 9.4432774 8.9464304 5.1466052
6100 8.8878373 9.5048946 4.9190238
6150 9.6451898 9.2419823 5.0159841
6200 9.5042173 8.9414307 5.2634247
6250 9.0896505 9.7230651 5.3340322
6300 8.8100599 8.8781352 5.4117914
6350 9.3104601 9.0233294 5.3136432
6400 9.368101 9.6387362 4.7833216
6450 10.334343 9.8384149 5.3606204
6500 9.8824036 10.022627 6.0857086
6550 9.7034443 10.026765 5.17604
6600 9.3757845 9.899268 5.2301359
6650 10.540821 10.4343 5.5287065
6700 9.6317649 9.8923579 5.6045768
6750 9.5982772 10.07897 5.1221451
6800 10.239883 10.189967 5.3167447
6850 10.017271 9.7680902 5.229621
6900 9.6200416 10.129301 5.1998759
6950 9.0361417 8.923798 5.1652612
7000 9.3153521 9.063054 4.6860773
7050 8.6434091 9.0363436 4.7811975
7100 9.4955395 9.3830541 5.022538
7150 9.3392402 9.1847119 5.1544622
7200 9.4676321 9.8370036 4.8854442
7250 9.5115882 10.350324 4.9780525
7300 9.6025583 9.6247917 5.473794
7350 9.8919524 10.049446 4.9816931
7400 9.6814319 9.9410894 5.265078
7450 9.4130955 10.191436 5.2531256
7500 9.8114668 8.8461635 5.0562894
7550 10.321567 9.4730124 5.2043655
7600 9.5059024 9.8330367 5.0749721
7650 10.067084 10.606423 5.5598818
7700 10.896159 10.084281 5.5159718
7750 9.754306 10.162301 5.2475876
7800 9.7278145 9.801009 5.0685504
7850 9.8639905 10.323104 5.2458864
7900 9.7246799 9.1377357 5.1841319
7950 10.381792 9.6977533 5.0977386
8000 9.7265224 9.2999829 4.7925571
8050 9.5203288 9.3144956 4.7539211
8100 9.6900973 9.6614063 5.304712
8150 9.713677 9.9154149 4.8178575
8200 9.4733597 9.8948632 5.036112
8250 9.7783036 9.9554334 5.3355682
8300 9.4034783 9.9156801 5.5539279
8350 9.2984025 9.2013949 5.0753991
8400 9.9299078 9.6166801 5.115776
8450 9.526737 9.3312125 4.7800587
8500 9.581956 10.065906 4.9756092
8550 9.2767953 9.326006 5.3024978
8600 9.799968 8.4660845 5.0199109
8650 9.8985354 10.127852 4.9098064
8700 8.7952691 10.521133 5.6840528
8750 9.8299997 9.5588553 5.3085734
8800 9.0811776 9.5704532 5.1684993
8850 9.8303571 9.7618932 5.1251259
8900 9.9238794 9.9654863 5.2999683
8950 10.851304 9.9682289 5.4133763
9000 9.5523794 9.1890766 5.1469144
9050 9.7461948 8.9611236 4.9490826
9100 10.138917 9.6757567 5.0473544
9150 9.4869835 9.4786575 5.0142464
9200 10.263518 10.079135 5.1493398
9250 9.8691684 9.0908275 5.3221203
9300 9.8586707 9.4177643 5.1525265
9350 9.3375816 9.9167208 5.4846207
9400 9.5603903 9.4813199 4.6237495
9450 10.30892 9.5217736 5.6163214
9500 9.327949 9.9831649 4.8923915
9550 9.8421656 9.3202702 5.3352046
9600 8.8543704 9.4556702 4.6430041
9650 10.103399 9.2161072 4.8658062
9700 9.507811 9.9647378 5.227369
9750 9.4988096 8.9942893 5.2491418
9800 9.8007958 9.234452 5.1740203
9850 9.6029685 10.076042 5.023107
9900 9.4035691 10.13782 5.2775777
9950 9.6517135 10.355994 5.3035779
10000 9.9157616 9.7741952 5.5269431
Loop time of 4.303 on 1 procs for 10000 steps with 500 atoms
Performance: 1003950.961 tau/day, 2323.961 timesteps/s
99.7% CPU use with 1 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.69667 | 0.69667 | 0.69667 | 0.0 | 16.19
Neigh | 2.699 | 2.699 | 2.699 | 0.0 | 62.72
Comm | 0.30701 | 0.30701 | 0.30701 | 0.0 | 7.13
Output | 0.003968 | 0.003968 | 0.003968 | 0.0 | 0.09
Modify | 0.49374 | 0.49374 | 0.49374 | 0.0 | 11.47
Other | | 0.1026 | | | 2.38
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 908 ave 908 max 908 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3489 ave 3489 max 3489 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3489
Ave neighs/atom = 6.978
Neighbor list builds = 4567
Dangerous builds = 0
Total wall time: 0:00:04

273
examples/USER/uef/nvt_uniaxial/log.30Jul16.npt_uniaxial.g++.4
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@ -1,273 +0,0 @@
LAMMPS (30 Jul 2016)
# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
orthogonal box = (0 0 0) to (8.39798 8.39798 8.39798)
1 by 2 by 2 MPI processor grid
reading atoms ...
500 atoms
reading velocities ...
500 velocities
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
triclinic box = (0 0 0) to (8.39798 8.39798 8.39798) with tilt (0 0 0)
fix 1 all nvt/uef temp 0.722 0.722 0.5 erate -0.5 -0.5
fix 2 all momentum 100 linear 1 1 1
#dump 1 all atom 25 dump.lammpstrj
#dump 2 all cfg/uef 25 dump.*.cfg mass type xs ys zs
thermo_style custom step c_1_press[1] c_1_press[2] c_1_press[3]
thermo 50
run 10000
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 = 1.62256
ghost atom cutoff = 1.62256
binsize = 0.811281 -> bins = 11 11 11
Memory usage per processor = 2.38201 Mbytes
Step 1_press[ 1_press[ 1_press[
0 6.3937851 7.0436438 6.4461087
50 10.369902 10.999889 6.5437384
100 12.411384 13.145871 7.8892802
150 12.88182 12.114068 7.5155182
200 10.375571 10.979773 6.5624056
250 10.158901 10.251273 5.4525068
300 10.011314 9.8371382 5.4031393
350 9.4890008 9.7992108 5.054963
400 9.1715116 9.2647886 4.9600208
450 9.8495961 9.3353483 4.986786
500 9.5903809 8.576173 4.8252116
550 8.8057509 9.7152078 4.9089022
600 8.9743682 10.031277 4.8924072
650 10.233852 9.3059527 5.1977058
700 9.2361906 9.6439971 5.0923762
750 10.449751 9.5911465 5.2548714
800 9.8366858 9.9873885 4.9456956
850 10.266351 9.9620134 5.0602713
900 9.6325811 9.3910947 5.1466627
950 9.1911905 9.1518997 4.8275335
1000 9.2871725 9.8508561 5.2674079
1050 9.7052018 10.291782 5.1603606
1100 9.942582 10.361849 5.5520591
1150 10.37757 10.265893 5.5997259
1200 9.6367107 10.354442 5.4138733
1250 9.2075329 9.1705 4.9806587
1300 9.7125232 8.724748 4.852827
1350 10.146185 9.8320894 4.8958299
1400 9.1958247 9.7053023 5.2334931
1450 9.4656613 8.9011194 4.7069541
1500 9.0964228 9.8379154 4.8889701
1550 10.074953 9.8121208 5.1614034
1600 10.14322 9.7113028 5.0901612
1650 9.9377801 9.8831912 5.2226793
1700 9.4144883 8.5248477 4.9447402
1750 9.0729219 9.612432 5.1999941
1800 10.067363 9.8211216 5.1464764
1850 9.3044429 8.9752352 5.0515339
1900 9.4123739 9.1810527 5.3356061
1950 9.3009721 10.013851 4.9527398
2000 9.7741829 10.11286 5.3818321
2050 9.6991106 9.7815812 5.1979016
2100 9.2977435 9.4310005 5.0893893
2150 10.325992 10.388415 4.9253076
2200 10.193251 10.389764 5.4164579
2250 9.9386988 9.63934 5.1685251
2300 9.3128664 10.496199 5.423297
2350 8.692096 9.761347 5.1356802
2400 9.4532892 9.2946894 5.3127538
2450 9.026436 8.8042728 4.9305279
2500 8.9458518 9.6338731 5.1530972
2550 8.9457961 9.7730997 5.1588
2600 9.4313048 9.0489105 4.9937356
2650 9.1625701 10.03039 4.9384831
2700 10.135274 9.9106295 5.1582637
2750 9.7419819 9.7329998 5.4813308
2800 9.6793568 10.137218 4.9126985
2850 9.8286116 9.8283148 5.2372177
2900 9.2766894 9.5302835 5.1206658
2950 9.6537203 9.8713609 5.2640351
3000 9.704446 10.360629 5.2470236
3050 9.289114 10.210593 4.9955164
3100 9.5854695 9.0377602 5.0387963
3150 9.4489179 9.0145734 4.9089788
3200 8.9221328 8.8805863 4.7910012
3250 8.9268792 8.6855592 4.7798689
3300 9.5280088 9.6859376 5.1021255
3350 9.7469167 9.7039449 5.3654161
3400 10.163823 10.247303 5.3206912
3450 10.328168 9.2596091 5.3903402
3500 10.280033 10.087996 5.3980267
3550 9.5278822 10.057563 4.9949376
3600 9.3705739 9.9639827 5.1315405
3650 10.003355 9.0323131 5.288539
3700 9.5814093 9.742063 4.9937322
3750 9.1121545 9.9600773 5.2621763
3800 8.4753486 9.2930472 4.8939508
3850 9.309286 9.0227214 4.9323125
3900 9.0283302 10.048011 5.0801404
3950 10.193343 10.279252 5.4390015
4000 9.5170246 9.8575174 5.3284718
4050 9.0306235 9.4210217 4.7042159
4100 9.7801264 10.267131 4.8946632
4150 10.161985 10.327002 5.3719225
4200 10.242291 9.5148633 5.2938589
4250 9.67955 10.025696 5.517063
4300 9.0818798 9.655456 5.0976568
4350 9.3181275 8.8534154 4.9252792
4400 9.4111133 8.9481402 4.8338338
4450 10.219905 10.0317 5.3278766
4500 9.9718967 9.9808168 5.2294123
4550 9.7194794 9.7613441 5.3369724
4600 9.4826038 9.5426517 5.1951956
4650 9.5794203 8.4729044 4.9375856
4700 9.6409231 10.059765 4.9659309
4750 9.0853564 9.6062246 5.1560466
4800 9.5805015 10.26319 5.1395845
4850 8.8662041 9.4757304 5.1729905
4900 9.6230855 10.239009 5.1382048
4950 10.401327 9.5494971 5.2688637
5000 10.433047 9.9017863 5.4626886
5050 10.318188 9.2998964 5.4707543
5100 9.6958274 9.206341 5.0269859
5150 9.5477552 10.099142 5.3760873
5200 9.4904189 9.4403777 5.1638292
5250 9.8421539 8.7828543 4.8612713
5300 9.7354196 9.357113 4.9059656
5350 9.9183987 9.4337973 5.2986167
5400 10.045743 9.8399757 5.0930923
5450 9.6414177 10.169944 5.3868716
5500 10.035214 9.5316451 4.912222
5550 9.16334 9.3853532 5.2319683
5600 9.5075535 9.2548959 5.4425531
5650 9.3854437 9.0700172 4.9845383
5700 9.1868937 9.3061525 4.9155762
5750 9.4785528 9.8271693 4.9974045
5800 9.7809419 10.070618 5.3699816
5850 10.791132 10.572676 5.3816834
5900 10.091884 10.036391 5.7604455
5950 9.4492785 8.9938163 4.9812227
6000 9.2296463 10.334517 5.6374553
6050 9.9339781 9.1097471 4.6847041
6100 10.369857 9.261491 5.3354256
6150 9.9444024 9.5330721 5.2413981
6200 9.1507255 9.2108005 4.7010871
6250 9.6093995 9.2275894 4.8659261
6300 9.0300283 9.149341 4.9305141
6350 9.6718904 9.5721387 4.9560051
6400 9.615362 10.030978 4.8786582
6450 10.343763 10.184481 5.2027613
6500 9.3452563 9.7249417 5.2318842
6550 9.9489414 10.373436 4.9258407
6600 10.083741 10.87974 5.3665699
6650 9.431476 9.7944015 5.4214407
6700 9.3430129 10.032417 4.8538936
6750 10.253341 9.5667637 5.3838115
6800 8.9695591 9.888476 4.7973343
6850 9.6952765 9.3339082 4.8432603
6900 9.1038139 9.6295207 4.8572214
6950 9.5374663 9.0498856 5.2316356
7000 8.6844415 9.1416318 4.9513449
7050 9.6271147 8.8341922 5.135948
7100 9.3889214 9.6771129 5.1106028
7150 9.4697432 9.9959141 4.8762717
7200 9.9545962 9.5556848 5.2760968
7250 10.153728 10.396722 5.4066282
7300 9.5633599 9.8262997 5.5238788
7350 10.476059 9.8526241 4.9928222
7400 9.5848947 9.389115 5.1177333
7450 9.3917853 9.8395056 5.5201002
7500 9.2406374 9.4598141 4.9336365
7550 9.1325284 9.0585 5.007436
7600 9.5045307 9.5164648 4.8310378
7650 9.5165952 9.5154581 5.3199138
7700 9.1167042 9.3283907 4.9548988
7750 9.5408306 10.191558 5.1889476
7800 9.2362359 9.5066276 5.4139251
7850 9.9533215 9.3418618 5.0073354
7900 9.063471 9.2389687 5.1529568
7950 9.6887619 9.3363144 5.0264365
8000 10.244559 10.352116 5.3898068
8050 10.522656 9.7844249 5.648648
8100 10.456047 10.108097 5.234203
8150 9.0497599 10.3333 5.5526068
8200 9.1341912 9.7046196 4.7491692
8250 9.3297032 9.2513325 4.9471519
8300 9.9385635 9.8432553 4.9102209
8350 9.506086 9.3628428 5.4489526
8400 9.7575572 9.6628477 4.7835143
8450 9.4234184 9.6901535 5.2506704
8500 9.1019018 9.4713605 4.9996292
8550 8.9668254 9.2297952 4.9015639
8600 10.000082 9.852912 5.1235791
8650 9.6677771 9.8825377 5.0888713
8700 9.5220305 9.6140025 5.2621374
8750 9.769165 9.1639605 4.942283
8800 10.214712 9.0544214 5.0977658
8850 10.050644 8.9450446 4.876467
8900 9.7066878 9.8028705 5.1098917
8950 9.8322209 9.5247394 5.1258681
9000 10.116755 9.9220422 5.2801505
9050 9.671068 9.448618 5.1789641
9100 8.6872235 9.8346401 4.8940421
9150 9.8181714 9.652061 4.9136383
9200 9.5400873 9.9027439 5.3147415
9250 9.2344784 9.9272383 5.397571
9300 9.0207063 9.2498921 5.0643988
9350 10.648665 9.0509298 5.0354353
9400 9.7266263 9.5319347 5.4323366
9450 9.5044169 9.7968623 5.2079039
9500 9.0459316 9.6916313 5.1584987
9550 9.1265901 10.045493 4.9476229
9600 9.896449 9.509792 5.5305989
9650 9.2957435 9.4288068 5.1885785
9700 9.6000499 8.7187335 5.0900953
9750 9.5997652 9.4810899 4.8707106
9800 9.2198937 9.7067006 5.4461186
9850 9.8794169 10.051937 5.0361319
9900 9.9783069 9.9785092 5.2066807
9950 9.0880268 9.5659803 5.3678011
10000 9.6972182 9.9076171 5.1538951
Loop time of 2.23728 on 4 procs for 10000 steps with 500 atoms
Performance: 1930919.704 tau/day, 4469.722 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 0.26111 | 0.26444 | 0.26854 | 0.5 | 11.82
Neigh | 1.0268 | 1.037 | 1.0467 | 0.7 | 46.35
Comm | 0.5321 | 0.55022 | 0.56515 | 1.6 | 24.59
Output | 0.003746 | 0.0045477 | 0.006809 | 1.9 | 0.20
Modify | 0.26509 | 0.26827 | 0.27182 | 0.5 | 11.99
Other | | 0.1128 | | | 5.04
Nlocal: 125 ave 128 max 123 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Nghost: 468.25 ave 470 max 467 min
Histogram: 2 0 0 0 0 0 1 0 0 1
Neighs: 869.75 ave 895 max 843 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Total # of neighbors = 3479
Ave neighs/atom = 6.958
Neighbor list builds = 4555
Dangerous builds = 0
Total wall time: 0:00:02