ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

initial commit. doc is in the works

Browse Source
This commit is contained in:
David Nicholson
2017-09-28 16:34:18 -04:00
parent f2c1172741
commit 855b6000ef
28 changed files with 6261 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
examples/USER/uef/README Normal file
View File

@ -0,0 +1,19 @@
This directory contains two short example scripts for the USER-UEF
package.
nvt_uniaxial:
A simulation of a WCA fluid under constant volume uniaxial strain
with stretching in the z direction, compression in the x and y
directions.The xx, yy and zz components of the pressure tensor are
written to the log file. The simulation conditions are the same
used in the paper by Thomas Hunt [http://arxiv.org/abs/1310.3905]
and should yield an zz pressure near 5 and xx/yy pressures near 10.
npt_biaxial:
A simulation of a WCA fluid under stress-controlled biaxial strain
with stretching in the x and y directions, compression in the z
direction. The zz stress is controlled using the ext keyword in fix
npt/uef. The xx yy and zz components of the pressure tensor are
written to the log file. The simulations conditions should yield
xx/yy pressures near 5 and zz pressure near 10

1022
examples/USER/uef/npt_biaxial/data.wca Normal file
View File

File diff suppressed because it is too large Load Diff

31
examples/USER/uef/npt_biaxial/in.npt_biaxial Normal file
View File

@ -0,0 +1,31 @@
# biaxial NPT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
# 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

276
examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.1 Normal file
View File

@ -0,0 +1,276 @@
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 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)
# 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 = 2.40217 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 4.6498962 4.7111912 9.8453523
950 4.4811641 5.170132 9.421765
1000 4.7501483 4.2420772 9.3510803
1050 4.5973379 5.2046799 9.8632975
1100 4.7879562 4.9051316 9.8658626
1150 5.0528771 5.5048545 10.110913
1200 4.9926563 5.2482081 9.9610863
1250 4.8476232 4.8498859 9.5752989
1300 5.2932038 5.0594534 10.869545
1350 5.4720421 5.0830442 10.69386
1400 4.8175566 4.9863651 10.041898
1450 4.6307145 4.5615459 9.231299
1500 5.0296259 4.5433558 8.7180513
1550 4.8708444 5.1601014 10.256791
1600 5.5098593 5.316773 10.224386
1650 5.5055907 5.0516814 10.272037
1700 4.6965552 5.2436628 9.8272905
1750 5.0212307 4.740601 8.9738802
1800 4.7756351 5.199734 9.9929449
1850 4.7107092 5.177203 10.580427
1900 5.0935608 4.5286844 9.3036832
1950 4.8035855 4.894359 9.4423987
2000 4.5643937 4.7480477 9.4384251
2050 4.9314701 4.990414 10.151815
2100 5.9828824 5.8188026 12.262691
2150 5.5337303 5.4598468 10.136112
2200 4.892172 4.8699674 9.1629905
2250 4.5680591 4.5740533 9.5633545
2300 5.0023535 4.3948659 8.9645774
2350 5.2533056 4.9803884 10.255653
2400 5.3330196 5.3888322 10.021617
2450 5.2095527 4.8765336 10.135381
2500 5.221153 5.2974568 10.2493
2550 5.385331 5.0801192 10.490479
2600 5.3274988 5.0253548 10.147587
2650 4.718677 5.2710337 9.7549521
2700 4.5811521 4.6083971 8.1923164
2750 4.4743752 4.3319737 8.8690805
2800 5.0215013 5.2262961 9.8627954
2850 6.1005107 5.5994942 11.170661
2900 5.9673524 5.362124 10.401699
2950 5.5400849 5.7523993 10.292536
3000 4.9202636 5.1210431 10.125839
3050 4.5286487 5.3586164 9.8634322
3100 4.5719961 5.1615414 9.8027972
3150 5.4091919 4.8581943 9.96938
3200 5.522125 5.3564838 9.7638407
3250 4.9019062 5.2514758 9.2993079
3300 5.2375918 5.1439012 9.4313575
3350 4.750235 4.8692016 10.54193
3400 5.5793211 5.4184157 11.021389
3450 4.9022614 5.3166498 9.4629659
3500 4.6348617 4.4650979 9.0665548
3550 4.7922405 4.8961269 10.255446
3600 4.8914457 5.1158894 9.4736084
3650 5.062771 4.6725475 10.263484
3700 5.4842823 5.7793971 10.342915
3750 5.3136012 5.063065 10.398307
3800 4.9372149 4.9270414 9.5304748
3850 5.2144752 5.1716455 9.7575725
3900 5.0892665 5.1697057 9.918052
3950 5.1124507 5.354702 9.791366
4000 5.1255084 5.1143653 10.913101
4050 5.1891698 4.9913681 9.6871728
4100 4.7663368 4.2435014 8.3815668
4150 4.8060033 4.3415868 9.6553386
4200 4.8548303 4.8006768 9.5995801
4250 5.0976366 5.2683175 10.386444
4300 5.8921937 5.5134696 10.788143
4350 5.8323871 5.5255869 11.199128
4400 5.2464655 5.0005905 10.311055
4450 4.9264849 5.2499854 10.26702
4500 4.4431895 4.536981 8.7489096
4550 4.5180914 4.2080277 8.6525529
4600 5.1782188 5.1224059 10.683341
4650 5.4156233 4.8714464 10.473939
4700 5.3107669 5.224614 10.569391
4750 4.9538022 5.2509475 10.288918
4800 4.6976945 4.8107142 9.8299772
4850 5.1227936 5.0737571 10.440452
4900 4.7580514 4.6375995 9.1971008
4950 5.0647601 4.6470735 9.583131
5000 5.196231 5.7531491 10.409807
5050 5.6691323 5.7163652 12.335701
5100 5.3603738 5.4887106 10.961712
5150 4.455028 4.6494465 9.8096968
5200 4.7596912 4.4804896 9.3762885
5250 5.3144927 5.0113772 9.553101
5300 5.3445266 4.8262035 9.1220802
5350 5.1540657 5.5982676 10.765178
5400 5.1773418 5.2684381 10.452351
5450 4.8946859 5.3283747 9.8015564
5500 5.2009608 4.7183522 9.4558009
5550 5.4158589 5.5005458 10.539505
5600 4.7196831 5.4181991 9.6439249
5650 4.8333571 4.8601728 8.9350189
5700 5.4395698 4.9730096 10.669681
5750 5.2947443 5.6973259 10.020539
5800 5.4391993 5.5255143 10.264969
5850 4.9921388 5.2643827 10.217028
5900 5.0048643 4.7952641 8.9718929
5950 5.1843818 4.5987295 9.6858944
6000 5.0343993 4.946933 9.7436708
6050 4.6202714 5.3502658 10.752915
6100 5.6914422 5.3621964 10.281827
6150 5.1928763 5.9652686 10.923881
6200 5.0030409 5.2013891 10.056308
6250 4.9699876 5.2363753 9.9964211
6300 4.9129606 4.4558458 9.0419952
6350 4.6623958 4.4078264 8.528649
6400 4.9811441 5.1183207 10.261751
6450 5.3644017 5.5153937 10.401295
6500 5.6674981 5.7427566 11.928777
6550 5.1622364 5.3212928 10.067198
6600 4.5954278 5.1645397 10.16724
6650 4.9192712 5.0413326 9.95656
6700 4.6179845 4.5656214 9.3798952
6750 4.7287495 4.5071148 8.7890116
6800 4.8600442 4.8083512 10.245595
6850 5.0515531 5.1609272 10.553855
6900 5.1159742 5.1359869 10.594699
6950 4.8908884 5.0592418 9.5698704
7000 4.7654136 4.7530776 8.9439321
7050 4.779293 4.7534957 9.7244349
7100 5.2265831 5.6869073 10.32717
7150 5.4019177 5.15174 10.457567
7200 4.9817102 5.0596098 10.337574
7250 5.1836654 5.6065238 10.723108
7300 4.2916569 4.457143 8.5419099
7350 4.3906104 4.5439294 9.0805415
7400 4.998572 5.3386063 10.491418
7450 5.1109022 5.0506801 10.636116
7500 5.0248381 5.019932 10.217023
7550 5.0109265 5.1438717 9.9032426
7600 4.6628614 4.6204146 8.9459669
7650 4.8930717 5.0650009 10.049331
7700 4.9373454 5.6265835 10.210644
7750 5.5001067 5.3133253 10.667995
7800 5.0816102 5.0125753 10.591986
7850 4.9638046 5.1969015 9.9728333
7900 4.8438207 4.9217213 8.9978809
7950 4.7318805 4.6248537 8.6806596
8000 5.2808543 5.2892613 10.932535
8050 5.9609722 5.87087 10.47602
8100 5.2190231 5.6693244 11.244536
8150 5.3481127 5.2849903 10.222845
8200 4.7833053 4.7404657 9.2034474
8250 4.5461994 4.510467 10.294452
8300 4.6025175 4.8332817 8.7967546
8350 5.0389897 5.6642908 10.243402
8400 4.8414338 4.8925143 9.3653631
8450 5.5087429 4.7830361 10.831666
8500 5.2678146 5.1697789 9.9105782
8550 5.1211843 4.9097801 9.4165956
8600 5.8239149 5.0821022 10.803261
8650 5.3620154 5.5831747 11.16202
8700 5.1625813 4.8791404 10.537681
8750 4.5622461 5.0157549 10.013227
8800 4.4051517 5.0224553 9.6364273
8850 4.1711629 4.635617 8.5470244
8900 4.7049907 5.2458435 10.100728
8950 4.8568883 5.2360772 9.2306469
9000 5.0091899 5.2203574 10.718541
9050 5.1037824 4.9022451 10.24271
9100 5.0789015 4.9331454 9.173614
9150 5.3865455 5.3427553 11.40199
9200 5.5089482 5.9423232 10.976063
9250 5.1353552 5.0650262 10.040607
9300 4.6761948 4.9155175 9.6413722
9350 4.4780834 4.3934708 8.7049819
9400 4.2561799 4.7906324 9.046134
9450 5.6162819 5.2881846 9.9040868
9500 5.7554547 5.6111262 10.23849
9550 5.4230462 5.5656045 10.908006
9600 5.5045685 4.9818892 9.8929535
9650 5.0541481 5.0183351 9.5226021
9700 4.9712829 5.2395398 9.9996693
9750 5.0960017 5.4419775 10.914719
9800 5.0790688 5.6378474 10.00789
9850 4.9661747 5.114502 9.4585052
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
Performance: 977122.661 tau/day, 2261.858 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
Nlocal: 500 ave 500 max 500 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 905 ave 905 max 905 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 3340 ave 3340 max 3340 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Total # of neighbors = 3340
Ave neighs/atom = 6.68
Neighbor list builds = 4580
Dangerous builds = 0
Total wall time: 0:00:04

276
examples/USER/uef/npt_biaxial/log.30Jul16.npt_biaxial.g++.4 Normal file
View File

@ -0,0 +1,276 @@
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

1022
examples/USER/uef/nvt_uniaxial/data.wca Normal file
View File

File diff suppressed because it is too large Load Diff

28
examples/USER/uef/nvt_uniaxial/in.nvt_uniaxial Normal file
View File

@ -0,0 +1,28 @@
# uniaxial NVT deformation of WCA fluid
units lj
atom_style atomic
pair_style lj/cut 1.122562
read_data data.wca
pair_coeff 1 1 1.0 1.0
pair_modify shift yes
neighbor 0.5 bin
neigh_modify delay 0
change_box all triclinic
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

273
examples/USER/uef/nvt_uniaxial/log.30Jul16.npt_uniaxial.g++.1 Normal file
View File

@ -0,0 +1,273 @@
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 Normal file
View File

@ -0,0 +1,273 @@
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