From 998a5121433727765f7a42f2ddaf0fd573e43d5e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Fri, 7 Dec 2018 10:19:34 -0500 Subject: [PATCH] update log files for USER-UEF --- .../npt_biaxial/log.22Sep17.npt_biaxial.g++.1 | 284 ----------------- .../npt_biaxial/log.22Sep17.npt_biaxial.g++.4 | 284 ----------------- .../npt_biaxial/log.27Nov18.npt_biaxial.g++.1 | 285 ++++++++++++++++++ .../npt_biaxial/log.27Nov18.npt_biaxial.g++.4 | 285 ++++++++++++++++++ .../log.22Sep17.npt_uniaxial.g++.1 | 281 ----------------- .../log.22Sep17.npt_uniaxial.g++.4 | 281 ----------------- .../log.27Nov18.nvt_uniaxial.g++.1 | 282 +++++++++++++++++ .../log.27Nov18.nvt_uniaxial.g++.4 | 282 +++++++++++++++++ 8 files changed, 1134 insertions(+), 1130 deletions(-) delete mode 100644 examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 delete mode 100644 examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 create mode 100644 examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 create mode 100644 examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 delete mode 100644 examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 delete mode 100644 examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 create mode 100644 examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 create mode 100644 examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 deleted file mode 100644 index e6d3b30cdb..0000000000 --- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.1 +++ /dev/null @@ -1,284 +0,0 @@ -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 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 ... - 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) = 2.742 | 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 - 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 4.78247 on 1 procs for 10000 steps with 500 atoms - -Performance: 903298.340 tau/day, 2090.968 timesteps/s -99.2% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.73894 | 0.73894 | 0.73894 | 0.0 | 15.45 -Neigh | 2.9092 | 2.9092 | 2.9092 | 0.0 | 60.83 -Comm | 0.32306 | 0.32306 | 0.32306 | 0.0 | 6.76 -Output | 0.003392 | 0.003392 | 0.003392 | 0.0 | 0.07 -Modify | 0.6959 | 0.6959 | 0.6959 | 0.0 | 14.55 -Other | | 0.112 | | | 2.34 - -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 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:04 diff --git a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 deleted file mode 100644 index 9be4413a96..0000000000 --- a/examples/USER/uef/npt_biaxial/log.22Sep17.npt_biaxial.g++.4 +++ /dev/null @@ -1,284 +0,0 @@ -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 9.8453524 - 950 4.4811637 5.1701321 9.4217645 - 1000 4.750149 4.2420768 9.3510788 - 1050 4.5973376 5.2046787 9.8633025 - 1100 4.7879517 4.9051339 9.8658578 - 1150 5.0528775 5.5048671 10.110905 - 1200 4.9926841 5.2482049 9.9610519 - 1250 4.8475836 4.8499116 9.5753651 - 1300 5.2930219 5.0593566 10.869335 - 1350 5.4722342 5.0830411 10.693439 - 1400 4.8165803 4.9851498 10.04213 - 1450 4.6276458 4.5642988 9.2306141 - 1500 5.0196773 4.5470773 8.7204145 - 1550 4.878246 5.1583406 10.263895 - 1600 5.4921049 5.3126759 10.274755 - 1650 5.4363266 5.1708866 9.9880665 - 1700 4.9186005 5.2841155 9.5911223 - 1750 4.9105668 4.7112031 8.9221295 - 1800 4.9833291 4.886821 9.6573393 - 1850 5.0729703 4.8331712 10.094971 - 1900 5.7220173 5.9330299 10.580261 - 1950 5.3176022 5.7140521 11.11604 - 2000 5.3247727 5.5172893 10.622834 - 2050 5.2055235 4.8768078 9.9819356 - 2100 4.4604981 4.1427844 7.8106592 - 2150 4.4406592 4.8264893 9.6662695 - 2200 5.2350836 5.1039145 10.36006 - 2250 5.3777857 5.3274609 11.357157 - 2300 5.4888334 5.9555482 10.76346 - 2350 4.6122564 4.7356468 9.0833059 - 2400 4.6670237 4.4895588 9.0619648 - 2450 4.2201177 4.2558397 9.4898835 - 2500 5.452448 5.4336384 10.50224 - 2550 5.012581 5.316158 10.324517 - 2600 5.0880279 5.1264772 10.085103 - 2650 4.8885834 5.2368982 9.6002032 - 2700 5.1549266 5.3419678 11.335447 - 2750 5.497105 5.3643445 9.9990393 - 2800 4.8826744 4.9875712 10.125435 - 2850 4.8617121 5.1282348 9.5629401 - 2900 4.7883446 4.6187804 9.0562496 - 2950 4.7656266 5.1293592 10.693811 - 3000 5.2676745 5.110172 9.3512146 - 3050 4.5749222 4.8413907 10.311305 - 3100 5.0794819 5.265009 9.1598496 - 3150 5.2078869 5.1879882 10.412548 - 3200 5.0187616 4.6226213 9.7266174 - 3250 5.1541897 4.5157063 9.8355764 - 3300 5.0721396 5.3545282 10.174356 - 3350 5.3984495 5.3222207 10.008886 - 3400 5.1263226 5.1189192 10.361534 - 3450 5.1251845 4.8312752 9.6546597 - 3500 5.1133696 5.2646289 10.320765 - 3550 4.9884235 5.3861707 9.1944042 - 3600 5.196909 5.203186 10.085965 - 3650 5.4717592 5.2205442 10.251283 - 3700 5.4429771 5.3027898 11.385714 - 3750 5.5688484 5.5980199 10.558193 - 3800 4.5239453 4.7021545 8.952588 - 3850 4.6438079 4.6409958 9.3890154 - 3900 5.1108473 4.8787691 10.665694 - 3950 5.6398426 5.4386578 10.668189 - 4000 5.063697 4.9663173 10.513266 - 4050 4.8770847 4.4603573 9.8101845 - 4100 4.3950768 4.3579384 8.3402845 - 4150 4.3355402 5.0429352 10.323111 - 4200 4.7688478 5.051487 9.0632339 - 4250 4.9879366 5.3367146 10.409554 - 4300 5.4578199 5.4889206 10.418789 - 4350 5.6598068 5.4538572 10.842349 - 4400 5.3705312 5.3796871 10.430547 - 4450 4.663804 5.058851 9.2705923 - 4500 4.3439039 4.3523422 8.1747925 - 4550 4.5414802 4.3750772 9.2702452 - 4600 4.9216199 5.2897069 10.747727 - 4650 5.5154852 5.9628437 10.5168 - 4700 5.45199 5.382787 10.654544 - 4750 4.7525419 5.4701385 9.3189378 - 4800 5.3696365 4.6134207 9.4455676 - 4850 5.2444123 5.035993 9.4148435 - 4900 5.6006507 4.8536828 10.283579 - 4950 5.155711 4.978634 10.58973 - 5000 5.0854607 4.9853307 9.2414296 - 5050 5.1098462 4.7349164 9.8739001 - 5100 5.1989395 5.0217416 9.8780949 - 5150 5.612116 5.2165007 10.338464 - 5200 5.0571356 5.3109846 10.685262 - 5250 5.4832657 5.0371665 8.9420853 - 5300 4.5312549 4.9629392 8.2478064 - 5350 5.1617038 5.0533699 10.452218 - 5400 5.7873394 5.6776926 11.926526 - 5450 5.7002516 5.243239 10.940265 - 5500 4.7896799 4.898544 10.163856 - 5550 4.9155627 4.9567495 9.4445476 - 5600 4.2447343 4.5045912 8.7732992 - 5650 5.070197 4.7343938 9.9908239 - 5700 4.9609446 5.0901934 10.812786 - 5750 5.4001631 5.5552888 10.085896 - 5800 5.4209837 4.7153245 9.6865245 - 5850 4.9801041 5.180338 9.8930439 - 5900 5.3423595 5.2341361 10.294159 - 5950 5.683047 5.6830131 10.24313 - 6000 5.0618789 5.4533644 10.713412 - 6050 5.4034888 4.6341621 10.031976 - 6100 5.1934299 4.7525347 9.1287151 - 6150 5.0092398 4.806931 10.024305 - 6200 5.3046516 5.3083532 9.6396223 - 6250 5.2824046 4.7957557 10.305279 - 6300 5.3007029 5.0071874 11.175322 - 6350 5.1128883 4.990408 9.3439118 - 6400 5.0543602 4.9971378 9.8259954 - 6450 4.8843692 4.9116343 10.08132 - 6500 4.5966453 4.8042861 9.160272 - 6550 4.8510961 4.7096646 9.8009968 - 6600 5.658307 5.2330511 10.739519 - 6650 5.2374409 5.3241249 10.291779 - 6700 4.9006975 5.0036186 9.9872029 - 6750 5.2209104 5.1826025 9.5671875 - 6800 4.5238727 4.3070529 8.6072303 - 6850 4.2617247 4.7551571 9.7302077 - 6900 5.6499354 4.8714257 10.723511 - 6950 5.6881769 5.1800721 10.18134 - 7000 5.588834 5.0104896 10.304105 - 7050 4.9404045 4.8589121 9.7096741 - 7100 5.2208179 4.9339808 9.7737491 - 7150 5.4507842 5.046485 10.734783 - 7200 4.9737171 5.5760486 9.1627431 - 7250 4.5967409 4.750471 9.315832 - 7300 5.5147308 5.3202861 10.542679 - 7350 5.7730418 5.5363574 10.384376 - 7400 4.9879586 5.2837443 9.4485798 - 7450 5.1862431 4.8357842 10.017598 - 7500 5.4528245 5.1864957 10.941774 - 7550 5.4202434 5.1089468 10.128264 - 7600 4.8063537 4.8723653 9.0364984 - 7650 4.3144701 4.6148377 9.4939315 - 7700 4.9033831 5.5327473 9.9054613 - 7750 5.0693093 5.0768222 10.473081 - 7800 5.0591805 5.6009473 10.006225 - 7850 5.15269 5.468248 10.404619 - 7900 5.1971759 5.0615117 9.9614488 - 7950 4.9771238 4.886213 9.4730722 - 8000 4.7731123 5.1111433 9.9550597 - 8050 5.1655183 5.4432364 9.6649669 - 8100 5.4597006 5.4026039 11.631184 - 8150 5.3229643 5.4394219 9.9830611 - 8200 4.5420712 4.9359646 9.0121988 - 8250 4.5455108 4.3883996 10.304568 - 8300 5.219721 5.1571958 10.305462 - 8350 4.7291561 4.7391636 9.0768372 - 8400 5.3262934 5.8221591 11.065466 - 8450 4.7583026 5.2282086 10.291955 - 8500 4.9174536 4.5701979 10.140444 - 8550 4.459922 4.8293188 9.4438719 - 8600 4.7962584 4.5811071 9.5158666 - 8650 4.6097275 4.431952 9.4350505 - 8700 5.166554 5.2000584 11.162202 - 8750 5.2353596 5.1668944 10.829751 - 8800 5.3150111 4.9983333 9.8402224 - 8850 4.9571197 4.9196589 9.4880549 - 8900 4.902223 4.7539187 10.002425 - 8950 4.9531983 5.0517321 9.7838444 - 9000 5.4003802 4.9900303 10.550808 - 9050 4.9254643 5.0678701 10.24321 - 9100 4.9902263 4.9056928 9.0326566 - 9150 5.1003677 5.1555374 10.049056 - 9200 5.2358131 5.5834504 10.354698 - 9250 5.5781649 5.1188429 10.361369 - 9300 5.2100192 5.0737267 10.074694 - 9350 5.1462976 4.8010759 9.0279769 - 9400 5.0177693 5.4890092 10.03612 - 9450 5.2507957 5.541141 10.639854 - 9500 5.836784 4.9498236 10.288015 - 9550 5.4698183 5.8761209 10.979924 - 9600 5.0534023 5.0043428 10.436057 - 9650 4.3619773 4.5413125 9.047513 - 9700 4.3777508 4.7902251 8.9501908 - 9750 4.6851974 4.3152085 8.825764 - 9800 5.7312665 4.850913 10.247637 - 9850 6.2290614 5.5480801 10.934907 - 9900 6.0316892 6.1098926 11.562223 - 9950 5.6370814 5.3933342 11.148805 - 10000 4.6429923 5.0853156 9.4267693 -Loop time of 3.06414 on 4 procs for 10000 steps with 500 atoms - -Performance: 1409858.531 tau/day, 3263.561 timesteps/s -99.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.27954 | 0.30916 | 0.3866 | 8.1 | 10.09 -Neigh | 1.0657 | 1.129 | 1.2853 | 8.5 | 36.85 -Comm | 0.56334 | 0.80526 | 0.89816 | 15.6 | 26.28 -Output | 0.0032749 | 0.0041527 | 0.006541 | 2.1 | 0.14 -Modify | 0.6522 | 0.67016 | 0.69843 | 2.1 | 21.87 -Other | | 0.1464 | | | 4.78 - -Nlocal: 125 ave 130 max 122 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Nghost: 459.75 ave 470 max 448 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 837 ave 867 max 811 min -Histogram: 2 0 0 0 0 0 0 0 1 1 - -Total # of neighbors = 3348 -Ave neighs/atom = 6.696 -Neighbor list builds = 4589 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 new file mode 100644 index 0000000000..640a28f9b5 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.1 @@ -0,0 +1,285 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 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 ... + 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) = 2.742 | 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 7.9021894 7.3034499 14.734246 + 100 8.3198606 8.3842654 13.16397 + 150 5.7076656 5.5982431 9.7076087 + 200 3.8796305 4.0770762 7.9770769 + 250 4.2919032 4.238322 7.7197548 + 300 4.5471904 4.2439152 8.6784073 + 350 5.4499339 5.6138035 11.342244 + 400 6.0971324 5.7822211 12.109875 + 450 5.3647873 5.5491216 10.23872 + 500 4.7330582 4.9093422 9.5012486 + 550 4.7299281 4.8129828 8.9138674 + 600 5.0292698 5.1135021 10.070768 + 650 5.1900397 5.5845625 11.350623 + 700 5.1727128 5.2582562 10.567787 + 750 4.9027287 5.191078 10.36931 + 800 4.388688 4.9604327 10.059407 + 850 4.5645376 5.0369956 9.0534539 + 900 4.5706965 4.6288161 9.4845585 + 950 4.7846561 4.9221506 9.3307162 + 1000 5.2833925 5.0190193 9.8590467 + 1050 5.1489396 5.2489756 10.687019 + 1100 5.7646259 5.602148 11.94447 + 1150 4.9866799 5.6939822 10.344135 + 1200 4.5833981 4.5773728 9.4777252 + 1250 4.7783135 4.9004848 9.2356004 + 1300 4.2398409 4.615078 8.7232141 + 1350 5.0506617 5.1063295 8.9250218 + 1400 5.7596032 5.6925832 11.16017 + 1450 5.7463278 5.8799898 11.91113 + 1500 5.4673173 5.8848951 11.6597 + 1550 5.0514131 5.1189654 10.546707 + 1600 4.9176147 4.1974593 8.7559871 + 1650 4.7931674 4.0362562 9.2200844 + 1700 4.7777009 4.60455 9.3914386 + 1750 4.9917958 4.7710286 10.165995 + 1800 5.2878704 5.5858079 11.379962 + 1850 5.4762341 5.3559539 10.721841 + 1900 4.6136909 4.5841745 9.7970945 + 1950 4.6842216 4.6974096 9.4870028 + 2000 5.184473 4.9322483 9.8842281 + 2050 4.5704007 4.8389652 9.6076323 + 2100 4.731755 5.1286396 9.6765813 + 2150 4.9627984 5.2100464 10.411354 + 2200 5.5505018 5.2407864 10.814884 + 2250 5.1845435 5.3669868 10.41897 + 2300 4.7670519 5.0308883 9.2387629 + 2350 4.9576226 4.8044307 10.012093 + 2400 4.8229281 5.4438547 10.382479 + 2450 5.248646 5.0912182 9.6595448 + 2500 4.5705024 5.2219593 9.7339159 + 2550 4.8641037 4.8403069 10.837472 + 2600 4.992522 4.9890222 10.285939 + 2650 5.0975741 4.8716384 9.1436874 + 2700 5.0915762 4.8597862 10.084163 + 2750 5.2367693 5.3621151 9.0409101 + 2800 5.622419 5.0745161 10.864692 + 2850 5.4124822 5.1270063 10.529586 + 2900 4.9512714 4.9771705 10.399134 + 2950 4.9086056 5.0481759 10.175282 + 3000 4.7222615 4.9375912 9.9580179 + 3050 4.5538609 4.3906993 8.8014332 + 3100 4.5597935 4.8460914 9.0447372 + 3150 4.5797444 4.9881963 8.9865982 + 3200 5.344343 5.9378413 10.300797 + 3250 5.7394225 5.729666 10.393771 + 3300 5.7241388 5.6422002 11.420378 + 3350 5.7371735 5.5517544 10.421863 + 3400 4.7912531 5.1087978 10.044837 + 3450 4.7552647 5.1176239 9.4485297 + 3500 4.6004309 4.3453595 8.9125932 + 3550 4.9184353 5.1436174 9.7470471 + 3600 5.1448379 5.4587206 10.165912 + 3650 5.6421488 4.7860491 10.10303 + 3700 5.3222064 4.9006491 9.5460889 + 3750 5.092313 5.2169901 9.9356306 + 3800 4.9801751 5.5561465 10.128499 + 3850 5.3094304 5.3782291 10.264236 + 3900 5.3126758 5.188821 11.351077 + 3950 4.8915881 5.1644345 10.288019 + 4000 4.5416371 4.6946129 9.3622014 + 4050 4.5022234 4.4690638 10.012634 + 4100 4.4299746 4.7336989 9.3569727 + 4150 4.7581629 4.8536378 9.0409304 + 4200 4.9710073 5.1630615 10.407298 + 4250 5.6374144 5.4881368 10.247062 + 4300 5.1408355 5.2940493 10.43495 + 4350 5.3459236 6.1022236 11.70019 + 4400 4.969296 5.3035229 9.0524362 + 4450 4.6229598 4.8806514 8.8791459 + 4500 4.9518994 4.9395758 9.7992747 + 4550 4.7885188 5.4827408 10.569473 + 4600 5.1209124 5.1413191 9.96529 + 4650 4.642043 4.6618949 10.76236 + 4700 5.1144846 5.499524 9.8381957 + 4750 4.8799532 5.3405099 10.623812 + 4800 4.6075583 4.9659041 9.7525443 + 4850 4.5846434 4.5795043 8.9731754 + 4900 4.9225237 4.7748458 9.9316644 + 4950 4.9244884 5.2020183 10.120389 + 5000 5.6517752 5.2456778 10.778682 + 5050 5.690954 5.93441 11.019793 + 5100 5.414263 4.9849471 10.286106 + 5150 4.6403857 4.6021283 8.6873358 + 5200 4.4356878 4.8433705 9.0391816 + 5250 4.9737985 4.587079 9.9192911 + 5300 5.8002123 5.311289 10.44249 + 5350 5.307608 5.2150013 10.758409 + 5400 5.5956239 5.7062478 10.239561 + 5450 4.9762354 4.8541637 9.5752211 + 5500 4.4187604 4.8494725 9.4936376 + 5550 4.8266999 4.8436252 9.8148366 + 5600 5.0972098 5.3722443 9.5084475 + 5650 5.6753757 5.5321731 11.580265 + 5700 5.4238765 5.7052353 10.573799 + 5750 4.971213 4.7631056 10.309824 + 5800 4.5834127 4.6186465 8.6771163 + 5850 4.5848316 4.6314011 9.304245 + 5900 4.9686648 4.9363314 9.20327 + 5950 5.5225484 5.4699081 9.8202357 + 6000 5.1154967 5.4159103 11.365369 + 6050 6.2280757 5.9528656 10.896266 + 6100 4.9952626 4.8579703 9.9255705 + 6150 4.9072665 4.9180355 9.3070012 + 6200 4.9980254 4.6451563 9.6882833 + 6250 4.9274701 4.843916 9.248074 + 6300 4.7151735 4.8269527 10.215966 + 6350 5.3385638 4.9034159 10.242033 + 6400 5.1869704 5.1267673 9.3800463 + 6450 5.1033726 4.7937297 9.8448947 + 6500 5.5449526 5.2691074 10.689638 + 6550 5.2074561 5.060495 9.6009695 + 6600 5.0396844 5.1516197 9.8904407 + 6650 5.1593731 5.4506319 10.462558 + 6700 4.5221329 4.5495865 8.9180743 + 6750 4.5110386 4.5741907 9.3171993 + 6800 4.7533826 4.876553 9.7084497 + 6850 5.0605867 4.973688 9.662081 + 6900 5.2087631 5.1959274 10.13267 + 6950 5.6362175 5.6963964 11.29584 + 7000 5.576673 5.9467144 11.050861 + 7050 5.0264206 5.2946524 9.6572419 + 7100 4.3402188 4.5108706 10.089382 + 7150 4.3936062 4.7647229 10.059301 + 7200 4.4855959 4.8454956 8.7993639 + 7250 4.6376839 4.510911 9.34682 + 7300 5.1789012 5.5962982 9.8488588 + 7350 5.1642017 5.7861968 11.256613 + 7400 5.579834 5.4968053 10.458099 + 7450 5.149371 5.1220487 10.334194 + 7500 4.8048448 5.3089412 9.5345436 + 7550 4.2194278 4.6923534 8.8959444 + 7600 4.6725406 5.0908615 10.476709 + 7650 5.4411341 6.0356547 9.8581093 + 7700 5.4495963 4.9208089 10.165184 + 7750 5.0399074 5.1009352 9.9838045 + 7800 5.5620123 5.44628 11.417925 + 7850 4.9256715 4.8516742 9.6209317 + 7900 4.5979669 4.4223413 9.3118322 + 7950 4.7917041 4.1972832 9.5471092 + 8000 5.1301858 4.9674852 10.424156 + 8050 5.748976 5.406546 10.373017 + 8100 5.3810447 5.4890332 10.586819 + 8150 4.9586471 5.4037102 9.9944559 + 8200 4.8044905 4.9263889 9.8245965 + 8250 5.1890626 4.8840094 9.7558687 + 8300 5.1432598 4.9320019 9.5772204 + 8350 5.4751159 5.4465332 10.829543 + 8400 5.2404265 5.8728396 10.05644 + 8450 4.4832074 4.4327489 8.9569293 + 8500 4.7544224 4.8037462 9.8855364 + 8550 5.4523169 5.2905182 9.1832957 + 8600 5.263837 5.5303415 10.025825 + 8650 5.9855618 5.8626459 10.979494 + 8700 5.5999724 6.0400058 10.170144 + 8750 4.9578968 5.5337422 10.757767 + 8800 4.9516411 5.0981136 10.107278 + 8850 5.3097468 4.8852969 9.7556365 + 8900 4.9022802 4.5332799 9.9128314 + 8950 4.5798287 4.9654454 9.3983545 + 9000 4.6863328 4.6733925 9.2061315 + 9050 5.3305895 5.1208488 10.303653 + 9100 5.2508029 4.9931355 10.111519 + 9150 5.8456247 5.4272407 11.050285 + 9200 5.5908453 4.9848894 10.085967 + 9250 5.1045049 5.2151002 9.4749781 + 9300 5.0960954 5.135387 10.252554 + 9350 5.2143619 5.011559 10.041876 + 9400 5.0022922 4.999297 9.9435905 + 9450 4.5307558 4.8357118 9.2329515 + 9500 5.2777602 4.9195148 9.6776364 + 9550 5.4997839 5.5573251 10.338272 + 9600 5.4457202 5.0366677 10.150373 + 9650 4.8065991 4.8888395 9.4042123 + 9700 4.6046806 4.9965077 10.156526 + 9750 5.3833033 5.329118 10.51264 + 9800 5.1963178 4.9792777 10.438061 + 9850 5.3142717 5.2298222 10.296422 + 9900 4.918227 5.1840342 9.0013389 + 9950 4.5248956 4.7735581 8.9338178 + 10000 5.3267032 4.9182263 10.19245 +Loop time of 3.73058 on 1 procs for 10000 steps with 500 atoms + +Performance: 1157997.888 tau/day, 2680.551 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.52144 | 0.52144 | 0.52144 | 0.0 | 13.98 +Neigh | 2.2369 | 2.2369 | 2.2369 | 0.0 | 59.96 +Comm | 0.24337 | 0.24337 | 0.24337 | 0.0 | 6.52 +Output | 0.0015652 | 0.0015652 | 0.0015652 | 0.0 | 0.04 +Modify | 0.64512 | 0.64512 | 0.64512 | 0.0 | 17.29 +Other | | 0.0822 | | | 2.20 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 912 ave 912 max 912 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3370 ave 3370 max 3370 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3370 +Ave neighs/atom = 6.74 +Neighbor list builds = 4581 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 new file mode 100644 index 0000000000..65919b8955 --- /dev/null +++ b/examples/USER/uef/npt_biaxial/log.27Nov18.npt_biaxial.g++.4 @@ -0,0 +1,285 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 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 7.9021894 7.3034499 14.734246 + 100 8.3198606 8.3842654 13.16397 + 150 5.7076656 5.5982431 9.7076087 + 200 3.8796305 4.0770762 7.9770769 + 250 4.2919032 4.238322 7.7197548 + 300 4.5471904 4.2439152 8.6784073 + 350 5.4499339 5.6138035 11.342244 + 400 6.0971324 5.7822211 12.109875 + 450 5.3647873 5.5491216 10.23872 + 500 4.7330582 4.9093422 9.5012486 + 550 4.7299281 4.8129828 8.9138674 + 600 5.0292698 5.1135021 10.070768 + 650 5.1900397 5.5845625 11.350623 + 700 5.1727128 5.2582562 10.567787 + 750 4.9027287 5.191078 10.36931 + 800 4.388688 4.9604327 10.059407 + 850 4.5645375 5.0369956 9.053454 + 900 4.5706968 4.6288162 9.4845589 + 950 4.7846558 4.9221509 9.3307157 + 1000 5.2833916 5.0190189 9.8590443 + 1050 5.1489424 5.2489801 10.687018 + 1100 5.7646249 5.6021408 11.944487 + 1150 4.9866349 5.6939763 10.344098 + 1200 4.5834696 4.5773711 9.4777656 + 1250 4.7782628 4.9003931 9.2354794 + 1300 4.2398086 4.6156458 8.7235594 + 1350 5.0516664 5.106151 8.925344 + 1400 5.7599281 5.693153 11.161569 + 1450 5.74929 5.8792255 11.905985 + 1500 5.4770201 5.8663899 11.634664 + 1550 5.0842872 5.0979505 10.526591 + 1600 4.8431505 4.2339226 8.7429902 + 1650 4.733907 4.1990477 9.0573593 + 1700 5.2670297 4.8937733 9.5161206 + 1750 5.0933882 5.0840957 10.003455 + 1800 5.0762036 5.3282866 10.370587 + 1850 5.5253602 5.8193463 11.162205 + 1900 4.9830867 5.1984155 9.9505494 + 1950 5.0833879 5.0020521 9.4919371 + 2000 5.1066344 5.1579719 9.8668875 + 2050 5.3988406 5.5046098 10.419135 + 2100 5.2433191 5.1605828 10.335759 + 2150 4.9353676 4.3373911 9.6748317 + 2200 4.5278686 4.7876115 10.186293 + 2250 5.3058781 5.1020131 10.807037 + 2300 5.3049465 5.4198068 9.4589098 + 2350 4.9691623 4.6449463 9.6883654 + 2400 5.0591959 4.6871509 10.501085 + 2450 5.6485626 5.7934938 10.40336 + 2500 4.8529542 4.8645589 9.7522638 + 2550 4.6185478 4.6833643 9.9536174 + 2600 5.3007332 5.5198106 9.9052474 + 2650 5.0990987 5.1565356 10.46545 + 2700 4.7312547 4.9440008 9.8533728 + 2750 5.1788563 5.2765759 10.151495 + 2800 4.9110276 4.7663836 9.1840513 + 2850 5.2237628 5.1726783 11.249313 + 2900 5.2809505 5.5441058 10.201093 + 2950 5.3076988 5.6051526 10.514995 + 3000 5.1184905 5.5419286 10.601518 + 3050 4.6911631 5.3808828 10.457661 + 3100 4.8607911 4.9603546 9.4301575 + 3150 4.5154241 4.2391572 8.793511 + 3200 4.9225855 4.8553117 10.097738 + 3250 5.2806657 5.0883118 10.019105 + 3300 5.6211399 5.4189754 10.031345 + 3350 5.3272587 5.3012125 10.511112 + 3400 5.1537795 5.2751757 10.586364 + 3450 4.9755489 4.7379757 9.5319067 + 3500 4.639772 4.2724622 8.6134078 + 3550 4.429646 4.4744424 9.6934076 + 3600 4.7884194 5.0029165 10.298349 + 3650 5.187187 5.3525308 10.776252 + 3700 5.4484919 5.252409 10.249911 + 3750 5.4023844 5.4702812 10.510152 + 3800 5.5390275 5.5558904 11.637892 + 3850 5.0607613 4.7094507 10.655553 + 3900 4.7039017 4.6735214 9.2616315 + 3950 4.4841881 4.177444 8.2781294 + 4000 4.4476096 4.644048 9.2288327 + 4050 5.3377013 5.4161214 10.327745 + 4100 5.5088439 5.472021 10.160241 + 4150 5.2563495 5.7227923 10.944344 + 4200 5.7697457 5.9285173 11.01361 + 4250 5.5588517 5.6191129 10.10097 + 4300 4.7979693 5.160914 8.9640624 + 4350 4.5787515 4.921702 9.3202685 + 4400 4.7553573 4.6660054 9.1421637 + 4450 5.1209721 5.6522 10.972614 + 4500 5.4707365 5.73796 11.766141 + 4550 5.3811545 5.1951701 10.080047 + 4600 4.6186413 4.6707428 10.171706 + 4650 4.5253667 4.2958906 8.357902 + 4700 4.7727574 5.0615193 9.9593597 + 4750 5.1177598 4.818905 10.331896 + 4800 5.7793785 5.4309352 10.528804 + 4850 5.2737538 5.3926071 10.911118 + 4900 4.9248662 5.1161409 9.9553052 + 4950 4.5438154 4.5542986 9.7231827 + 5000 4.5792931 5.037416 9.4471877 + 5050 5.4657934 4.6463368 10.525459 + 5100 5.1929248 5.3150781 10.600995 + 5150 5.2424553 5.6037815 11.400125 + 5200 5.3554776 5.1462851 10.312698 + 5250 4.5621722 4.6536715 8.9629186 + 5300 4.3302701 4.0032142 8.2178001 + 5350 4.4089902 4.4070826 9.98944 + 5400 5.4923486 5.243049 9.8450519 + 5450 5.9651716 5.7058525 10.868126 + 5500 5.7119235 5.8769703 11.394999 + 5550 5.2139995 5.1454474 11.033523 + 5600 4.7379338 4.942432 9.4940872 + 5650 4.5231066 4.4487457 8.7695323 + 5700 4.708033 4.6389279 9.6186407 + 5750 4.9251705 5.2008226 9.7552276 + 5800 5.1820518 5.1298277 9.9062279 + 5850 5.1682714 5.5417945 10.510452 + 5900 5.3240541 5.447607 10.196406 + 5950 5.0230117 5.2275764 10.023658 + 6000 4.7808616 4.9572765 9.3874738 + 6050 5.3665339 5.0259733 10.08598 + 6100 4.3792707 4.498684 9.2981408 + 6150 5.5644405 5.0701965 9.6641099 + 6200 5.5089344 5.2024156 10.681185 + 6250 5.2016449 5.1923702 10.58283 + 6300 5.0820055 4.9044561 9.2080884 + 6350 5.2807998 5.3178136 10.960667 + 6400 5.2356859 5.3937694 10.444279 + 6450 4.9141004 5.0424402 9.8583318 + 6500 4.730159 4.3778519 8.3347658 + 6550 4.4680692 4.1557934 8.2081388 + 6600 5.1035106 5.5797859 10.011564 + 6650 6.0395438 5.9206816 11.127476 + 6700 5.8615491 6.3110504 11.394217 + 6750 5.6633011 5.4526334 11.052886 + 6800 5.0080995 5.057409 10.062444 + 6850 4.7698449 4.6981695 9.4610313 + 6900 4.7354667 4.37141 9.9744222 + 6950 4.7911975 5.0203879 9.7662892 + 7000 5.2428984 5.5119167 10.442666 + 7050 4.682975 4.9969905 9.7644109 + 7100 5.01603 5.0199261 10.21075 + 7150 5.1231276 4.9029064 9.6731597 + 7200 5.0505154 4.7700974 9.368416 + 7250 4.5832902 4.862384 9.3573655 + 7300 4.9754198 4.8922117 10.281497 + 7350 5.3775547 5.0882575 9.6564673 + 7400 4.7805076 5.1817965 10.671837 + 7450 4.9477584 4.8112232 10.521294 + 7500 5.0159196 4.5830513 10.315726 + 7550 4.5457712 4.3742672 8.2750411 + 7600 4.5562458 4.7579489 9.4828599 + 7650 5.0911757 5.4088122 10.241168 + 7700 5.8998331 5.158098 10.533196 + 7750 5.2573341 5.6316362 11.582955 + 7800 5.5208399 5.5724767 10.552019 + 7850 4.2579682 4.4297565 9.0720476 + 7900 4.4805314 4.2668697 8.5308736 + 7950 5.0361726 4.7345663 9.053936 + 8000 4.9653741 5.0377825 9.7367426 + 8050 5.6899681 5.2423091 10.791377 + 8100 5.7463021 5.7578506 10.412899 + 8150 5.2759991 5.4104042 10.070985 + 8200 5.458295 5.8367826 11.164512 + 8250 5.0428079 5.1837655 9.9204724 + 8300 4.6809536 4.5537928 9.4697904 + 8350 4.8813528 4.8364418 10.099128 + 8400 4.7682666 5.2049648 9.5798138 + 8450 5.0663986 4.5988946 9.4560847 + 8500 4.9165971 4.860584 9.5549796 + 8550 5.3481259 5.3835901 10.844579 + 8600 5.5975372 5.5878997 10.943816 + 8650 4.3283508 4.7046268 8.8049918 + 8700 5.089621 4.7172523 9.9647935 + 8750 5.1012591 4.5471991 9.9327107 + 8800 5.268596 5.2408733 10.867265 + 8850 5.4760815 4.9428094 10.748623 + 8900 4.6100656 5.146025 10.553286 + 8950 4.4411237 5.0226732 9.6226103 + 9000 4.3935196 4.591527 8.462486 + 9050 4.5657639 4.7316578 10.336313 + 9100 4.8547926 4.7683761 10.473456 + 9150 5.2718858 5.1274542 9.4487204 + 9200 5.6536596 5.0085121 10.538513 + 9250 4.8978022 5.5399287 11.227994 + 9300 5.1949276 5.2477679 9.4501652 + 9350 4.614631 4.5123768 8.9589058 + 9400 4.9004056 5.2279931 9.6976631 + 9450 5.2069446 5.0233778 9.9944637 + 9500 5.9550777 5.5494597 11.15982 + 9550 5.0613169 5.0592065 9.7027551 + 9600 5.1136537 4.826222 10.615866 + 9650 4.7063369 5.1309647 9.3445464 + 9700 5.03856 4.8819472 9.6814972 + 9750 4.5600617 4.8391307 10.209608 + 9800 4.9439503 4.9625294 10.613186 + 9850 5.4817844 5.1051439 10.055569 + 9900 5.0079108 4.8100264 9.0562123 + 9950 4.8676477 4.6891998 9.3252737 + 10000 4.9643649 5.9339432 10.816137 +Loop time of 1.53648 on 4 procs for 10000 steps with 500 atoms + +Performance: 2811615.788 tau/day, 6508.370 timesteps/s +94.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.13145 | 0.13475 | 0.13936 | 0.9 | 8.77 +Neigh | 0.56509 | 0.57539 | 0.58617 | 1.2 | 37.45 +Comm | 0.34317 | 0.35857 | 0.37377 | 2.4 | 23.34 +Output | 0.0018919 | 0.0046901 | 0.012948 | 7.0 | 0.31 +Modify | 0.38306 | 0.39165 | 0.39657 | 0.8 | 25.49 +Other | | 0.07143 | | | 4.65 + +Nlocal: 125 ave 128 max 122 min +Histogram: 1 0 0 1 0 0 1 0 0 1 +Nghost: 457.5 ave 468 max 453 min +Histogram: 2 0 1 0 0 0 0 0 0 1 +Neighs: 850.75 ave 868 max 824 min +Histogram: 1 0 0 0 0 1 0 0 0 2 + +Total # of neighbors = 3403 +Ave neighs/atom = 6.806 +Neighbor list builds = 4589 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 deleted file mode 100644 index 2c13448192..0000000000 --- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.1 +++ /dev/null @@ -1,281 +0,0 @@ -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 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 ... - 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) = 2.742 | 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 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 3.47119 on 1 procs for 10000 steps with 500 atoms - -Performance: 1244529.812 tau/day, 2880.856 timesteps/s -99.5% CPU use with 1 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.53077 | 0.53077 | 0.53077 | 0.0 | 15.29 -Neigh | 2.219 | 2.219 | 2.219 | 0.0 | 63.93 -Comm | 0.21866 | 0.21866 | 0.21866 | 0.0 | 6.30 -Output | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.08 -Modify | 0.41956 | 0.41956 | 0.41956 | 0.0 | 12.09 -Other | | 0.08042 | | | 2.32 - -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 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 deleted file mode 100644 index 276eb2f443..0000000000 --- a/examples/USER/uef/nvt_uniaxial/log.22Sep17.npt_uniaxial.g++.4 +++ /dev/null @@ -1,281 +0,0 @@ -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 9.1911906 9.1518996 4.8275336 - 1000 9.2871726 9.8508561 5.2674079 - 1050 9.7052019 10.291782 5.1603609 - 1100 9.9425827 10.361848 5.5520588 - 1150 10.37757 10.265891 5.5997246 - 1200 9.6367069 10.354451 5.4138749 - 1250 9.2075006 9.1705136 4.9806417 - 1300 9.7126123 8.7247301 4.8528533 - 1350 10.146034 9.8319205 4.8958266 - 1400 9.19638 9.7052094 5.2332913 - 1450 9.4667073 8.9014702 4.7073387 - 1500 9.0949401 9.8381729 4.8904182 - 1550 10.068959 9.8096692 5.1613658 - 1600 10.131443 9.7086921 5.0913546 - 1650 9.9557572 9.9183989 5.2635245 - 1700 9.3820418 8.6135867 4.9395498 - 1750 8.9486365 9.3433293 5.2674469 - 1800 10.352322 10.354432 5.3335153 - 1850 8.9629784 9.6172224 5.0824828 - 1900 8.5429652 9.749815 5.1577895 - 1950 8.9828002 8.9631646 5.0948426 - 2000 9.4171989 9.7122117 5.1386251 - 2050 9.767299 9.6146113 4.8965319 - 2100 10.049399 10.02243 5.3856622 - 2150 9.2639644 10.09669 5.3020322 - 2200 9.1916162 10.841127 5.0271109 - 2250 9.9859708 8.519568 5.24568 - 2300 9.9462279 9.5850706 5.0632906 - 2350 9.8043011 9.7605126 5.3148323 - 2400 9.089818 9.6474522 5.0012486 - 2450 9.655874 9.3255636 4.8291262 - 2500 9.0259445 9.3074827 5.1593031 - 2550 9.1610478 9.7356492 5.0741161 - 2600 9.3153881 9.3936949 5.4830363 - 2650 9.6212696 9.598252 4.7172875 - 2700 9.318906 9.665656 5.1917527 - 2750 9.6613838 9.7106796 5.1843146 - 2800 10.231844 9.9407641 4.6940455 - 2850 10.008093 9.2781076 5.2624957 - 2900 10.464168 9.808666 5.1457978 - 2950 9.7080601 9.6972304 5.406456 - 3000 9.6851209 10.050737 5.1198394 - 3050 8.9093581 9.213428 5.233108 - 3100 8.8098921 9.6607476 4.9625331 - 3150 8.6608386 9.7503441 5.0737533 - 3200 9.7004403 9.6748778 5.0734462 - 3250 10.077054 10.318711 5.3233841 - 3300 10.63887 9.4901739 5.516542 - 3350 10.232909 9.3407073 5.4989967 - 3400 9.8854134 9.9542625 5.1982468 - 3450 9.9388203 9.3394716 4.8135833 - 3500 9.2514026 9.5857527 5.4605449 - 3550 8.3940282 9.0549836 4.6951548 - 3600 8.7696659 9.6262816 4.6302087 - 3650 9.0695173 8.8520895 5.0814723 - 3700 9.4700744 9.2777557 4.6825004 - 3750 9.0221844 9.3407486 5.3984156 - 3800 9.1478369 9.1420043 5.3024474 - 3850 9.2652818 9.700053 5.3355364 - 3900 10.248456 9.2480211 5.2375956 - 3950 9.8259922 9.6130415 5.5978761 - 4000 9.404877 9.7931698 5.3767927 - 4050 10.131713 9.7047295 5.2964594 - 4100 9.8128638 9.4253237 5.5308166 - 4150 10.25183 9.1333595 5.1957555 - 4200 10.449736 9.295762 4.7863033 - 4250 9.7304858 9.4482515 5.356439 - 4300 9.2773777 9.4110855 4.9879246 - 4350 8.9325082 9.3429549 5.0410132 - 4400 9.2603855 9.7905381 4.7436126 - 4450 8.7600443 9.9160722 5.196316 - 4500 9.0824514 10.036035 4.873051 - 4550 9.3884333 9.6644343 5.1154951 - 4600 9.8181676 9.6385118 5.3639835 - 4650 9.1574799 9.5386974 4.7487094 - 4700 10.275911 9.5383553 5.1084297 - 4750 9.2476854 9.3353591 5.4773008 - 4800 9.3422407 9.1931821 4.9210291 - 4850 9.9033126 9.6443642 5.1334553 - 4900 9.8469467 9.6836455 5.5101146 - 4950 10.211229 9.760253 5.0151668 - 5000 9.3256273 10.109873 5.4129479 - 5050 9.9704879 9.8504809 5.2191163 - 5100 9.4820718 9.711504 4.9633504 - 5150 9.2952171 9.6955742 5.3214246 - 5200 9.8400791 9.4763906 4.9149518 - 5250 10.080112 9.5634741 5.1701348 - 5300 9.4221014 9.8149742 5.3605931 - 5350 8.8228402 10.121343 5.3192212 - 5400 9.7318719 10.508763 5.0044083 - 5450 8.7429847 9.6583774 5.033313 - 5500 9.9243256 10.239521 5.2956506 - 5550 9.6088558 9.8555986 5.359257 - 5600 10.904352 10.72033 5.7874034 - 5650 9.4774477 9.7246962 5.596949 - 5700 9.8527139 9.2188245 4.6518586 - 5750 9.7932375 9.2763721 4.6663307 - 5800 9.5630073 9.1704583 5.4784197 - 5850 10.159996 9.5206168 5.0012706 - 5900 9.1667978 9.6891715 5.1959301 - 5950 9.2194131 9.2170699 5.1653264 - 6000 9.5917124 9.2038051 5.1004966 - 6050 9.4141124 9.9166471 5.0535712 - 6100 10.231166 9.7746591 5.2399634 - 6150 9.6054192 9.34446 5.0711646 - 6200 9.9279645 8.9546561 5.4698039 - 6250 9.1581437 8.95439 4.9336111 - 6300 8.9257232 9.0665473 5.188718 - 6350 9.7685695 9.0822789 4.8454457 - 6400 9.5140226 9.5073414 5.3420644 - 6450 9.5379198 9.3316002 5.1940338 - 6500 10.216584 9.8982859 5.2790157 - 6550 10.221286 10.913585 5.4521496 - 6600 10.925166 10.088055 5.2079758 - 6650 10.012501 9.3870455 5.1740433 - 6700 10.176139 9.4869588 5.3783369 - 6750 9.2819415 8.1431975 4.8256476 - 6800 9.790723 9.7932943 5.3602927 - 6850 9.1327199 9.8354267 5.1356642 - 6900 9.240909 9.3854618 5.1767268 - 6950 10.652806 9.4355671 5.1314851 - 7000 9.1676917 10.055501 5.2824651 - 7050 9.6486488 9.1063089 4.9596976 - 7100 9.3733678 9.5875095 5.0882285 - 7150 9.282243 9.354934 4.6752644 - 7200 8.7370777 10.1445 5.0217245 - 7250 9.563419 9.929442 5.1720916 - 7300 9.9128346 9.2426863 5.3595023 - 7350 9.9319949 9.9479477 5.4844629 - 7400 9.4671739 9.2380048 5.3274217 - 7450 9.7531193 9.4075641 4.9426738 - 7500 10.331422 9.4704554 5.3036636 - 7550 8.7724434 9.663179 4.9492563 - 7600 10.222748 9.1674852 4.8135992 - 7650 9.5288583 8.5866929 5.0342955 - 7700 8.8832847 8.8035037 4.6184473 - 7750 9.4847076 9.7969656 5.0035855 - 7800 9.2782486 9.1283641 5.3151299 - 7850 8.962989 8.7729872 5.0374817 - 7900 9.6336556 9.4975426 4.9832641 - 7950 10.125279 10.044247 5.2740873 - 8000 9.9705097 9.6925988 5.2344188 - 8050 9.7836318 9.5794261 4.9174534 - 8100 10.79561 10.04809 5.1604639 - 8150 9.7261726 10.372878 5.3083843 - 8200 10.338569 10.08189 5.6555172 - 8250 9.7833315 9.9834209 5.3790753 - 8300 9.5857944 9.6052323 5.0689289 - 8350 9.6706688 9.6189242 4.7725678 - 8400 10.570423 9.5786093 5.1894242 - 8450 9.6514599 10.168359 5.0733592 - 8500 10.273682 9.9179284 5.4014563 - 8550 9.3120287 10.146837 4.9895115 - 8600 9.511943 9.644112 5.462624 - 8650 10.380674 9.1117114 5.156727 - 8700 10.068596 8.7687113 5.1440814 - 8750 9.2484971 9.2477678 4.9318794 - 8800 9.7298469 8.9480303 5.1151321 - 8850 9.7299502 10.415138 4.7902908 - 8900 10.966912 10.732962 5.4793574 - 8950 10.328384 9.9501313 5.6238396 - 9000 9.7385041 9.8319224 5.1926497 - 9050 9.7971055 9.5740203 5.1111302 - 9100 9.7789727 9.9281901 5.1786549 - 9150 9.9306964 9.3360599 4.9524547 - 9200 9.8798841 10.240752 5.1691344 - 9250 10.185445 9.4934917 4.9188964 - 9300 8.9184663 8.9349408 4.8079511 - 9350 9.6552187 9.9846949 4.9619969 - 9400 10.304306 9.2298208 5.2822855 - 9450 9.8379613 10.041703 5.4186514 - 9500 10.221443 9.5342818 4.8929802 - 9550 9.9723047 10.072856 5.4169676 - 9600 9.3923879 9.2984387 5.4452785 - 9650 8.9072589 9.7482374 4.7835208 - 9700 9.8370121 10.205922 5.0385145 - 9750 9.4274542 9.4653248 5.6340681 - 9800 9.7668106 9.3265705 5.3154126 - 9850 10.422549 10.362922 5.361592 - 9900 9.6264407 9.9790162 5.6381052 - 9950 10.35018 9.8853593 5.2639184 - 10000 9.6190853 9.7903758 5.1583115 -Loop time of 1.32471 on 4 procs for 10000 steps with 500 atoms - -Performance: 3261084.476 tau/day, 7548.807 timesteps/s -98.4% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.1301 | 0.13489 | 0.13886 | 0.9 | 10.18 -Neigh | 0.5654 | 0.575 | 0.5883 | 1.3 | 43.41 -Comm | 0.35135 | 0.37147 | 0.38856 | 2.4 | 28.04 -Output | 0.0028336 | 0.0032777 | 0.004292 | 1.0 | 0.25 -Modify | 0.16328 | 0.16711 | 0.17231 | 0.8 | 12.61 -Other | | 0.07297 | | | 5.51 - -Nlocal: 125 ave 128 max 122 min -Histogram: 1 1 0 0 0 0 0 0 1 1 -Nghost: 477 ave 489 max 469 min -Histogram: 2 0 0 0 0 1 0 0 0 1 -Neighs: 861 ave 877 max 848 min -Histogram: 1 0 1 0 0 1 0 0 0 1 - -Total # of neighbors = 3444 -Ave neighs/atom = 6.888 -Neighbor list builds = 4560 -Dangerous builds = 0 - -Please see the log.cite file for references relevant to this simulation - -Total wall time: 0:00:01 diff --git a/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 new file mode 100644 index 0000000000..0d97a3793a --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.1 @@ -0,0 +1,282 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 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 ... + 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) = 2.742 | 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 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 9.7052036 10.291793 5.1603591 + 1100 9.9425548 10.361827 5.5520486 + 1150 10.377563 10.265879 5.5997431 + 1200 9.6368288 10.354415 5.413788 + 1250 9.2071084 9.1706343 4.9800415 + 1300 9.7140475 8.725759 4.8536998 + 1350 10.145943 9.8247688 4.8921964 + 1400 9.1998769 9.6934121 5.2269945 + 1450 9.4838819 8.9036871 4.6868425 + 1500 9.0660596 9.8119073 4.8875027 + 1550 10.008516 9.8942392 5.2035321 + 1600 9.7143761 9.9244983 5.3261192 + 1650 9.7387193 9.6991715 5.3519995 + 1700 9.7244046 9.6152132 5.3981523 + 1750 9.5710027 8.0741432 4.9456613 + 1800 9.9774654 9.6678929 4.9160721 + 1850 9.8364707 9.6445265 5.314823 + 1900 9.1249414 9.9271775 5.1286354 + 1950 9.6652829 9.0384584 5.2340419 + 2000 9.5265979 10.26158 5.2813427 + 2050 9.9173922 9.5527322 4.8940699 + 2100 9.9415753 9.8016834 5.4442305 + 2150 9.5497688 9.9967881 5.3150264 + 2200 10.334645 9.9712509 5.361381 + 2250 9.7205034 9.7973449 5.0447949 + 2300 9.2264367 9.7244096 5.1908235 + 2350 9.3549971 8.9425394 5.0163909 + 2400 9.1923971 8.6026816 4.9142184 + 2450 9.3318993 9.2876986 5.2092509 + 2500 9.2703657 9.7375808 4.9579591 + 2550 9.1967438 10.010085 4.9842759 + 2600 9.5606002 10.387986 5.7530846 + 2650 9.609164 9.4442273 5.5362122 + 2700 9.093698 8.9706057 4.8616368 + 2750 9.0180363 10.16255 4.7751355 + 2800 9.8966449 9.6404143 5.2088441 + 2850 9.7039267 9.6911675 5.1261088 + 2900 9.2003002 10.333632 5.1375334 + 2950 9.7470703 9.6392635 5.2311731 + 3000 9.0259323 9.0011546 5.0023767 + 3050 9.4620827 9.8701001 5.0220394 + 3100 9.1559748 9.5498091 5.1765241 + 3150 10.100442 9.8148718 5.2819275 + 3200 9.6668354 9.470653 5.3759397 + 3250 9.3371207 9.3274667 4.9318779 + 3300 9.091848 9.5112327 5.2200157 + 3350 9.1269693 9.6133794 5.1310717 + 3400 9.1027229 9.416857 5.0819883 + 3450 9.2658402 9.0401432 5.0990609 + 3500 10.377313 9.5626011 5.202188 + 3550 9.2947039 9.505877 5.5438005 + 3600 9.076374 9.5507698 5.1345649 + 3650 10.333552 9.0606354 5.0508117 + 3700 9.8802406 9.7469806 5.5088992 + 3750 9.7912998 9.2253084 5.5336078 + 3800 9.5643045 9.7834307 5.0726418 + 3850 9.8238806 9.9734109 5.4322981 + 3900 9.6518341 9.0747014 5.6444988 + 3950 9.1405553 9.3360768 4.8837062 + 4000 9.3606196 9.9269401 5.1633636 + 4050 9.4414403 9.9408674 5.2935162 + 4100 9.6568918 9.6131494 5.0426715 + 4150 9.864223 9.2610429 5.1413271 + 4200 10.292607 9.2650093 4.9732741 + 4250 9.7702935 10.274775 5.3607379 + 4300 9.4790352 8.8735538 4.8580655 + 4350 9.5504854 10.340269 4.4428322 + 4400 9.5556697 9.2862997 5.1467218 + 4450 9.6741368 10.007913 5.3062768 + 4500 9.938524 9.1645202 5.3414548 + 4550 9.9970823 9.6116985 5.0880012 + 4600 10.035008 9.8767746 5.1253207 + 4650 10.109616 10.971392 5.3742955 + 4700 10.080373 10.656347 5.4138717 + 4750 10.252518 10.563308 5.0535706 + 4800 9.3426418 9.4491805 5.1587548 + 4850 9.2885747 9.7058018 4.9715619 + 4900 9.2136015 9.0234401 4.7395994 + 4950 9.1361149 9.6758285 4.9981501 + 5000 9.5474982 9.0493007 5.2137701 + 5050 9.635291 9.7591762 4.8415939 + 5100 9.5719703 9.5689732 5.1787863 + 5150 9.4201066 10.449653 5.222846 + 5200 9.1962218 9.6566128 5.4026011 + 5250 8.6281903 9.0441148 5.1187247 + 5300 9.6429057 9.6840319 4.9475686 + 5350 10.388834 9.417967 5.224683 + 5400 10.047564 10.073369 5.2814251 + 5450 9.2430362 9.8508143 5.4960461 + 5500 9.9812959 9.4140317 5.0437339 + 5550 10.045822 10.077244 5.3796453 + 5600 9.6625863 9.5277882 5.0780914 + 5650 9.0185037 8.8319729 4.7626372 + 5700 9.16337 9.4156456 4.6766204 + 5750 9.3777054 9.292911 5.3348738 + 5800 8.8347896 9.0603847 5.2325469 + 5850 9.307492 10.066699 4.8439039 + 5900 9.6261925 9.8782796 5.5750224 + 5950 8.7773987 9.5456497 5.0858933 + 6000 9.7327023 9.9029484 5.202036 + 6050 9.370819 9.3128466 5.3681069 + 6100 9.4568801 9.3082668 5.1480307 + 6150 10.336417 9.4569418 5.152047 + 6200 9.4969856 9.7198161 5.1648394 + 6250 9.4844976 9.6958021 5.2628856 + 6300 9.2406959 9.9330467 5.205557 + 6350 9.9508721 9.4577577 5.1630178 + 6400 9.6759763 8.9531754 5.274062 + 6450 9.4062719 8.8404288 5.2379186 + 6500 9.553735 9.0313724 4.8620144 + 6550 9.1947496 9.289295 4.834747 + 6600 9.7299026 9.6968225 4.9198957 + 6650 10.467984 11.039001 5.0952273 + 6700 9.8488093 10.142611 5.3922943 + 6750 9.7484714 9.2403353 4.9210254 + 6800 8.7424625 9.4374325 5.1391373 + 6850 8.7654476 9.3003008 5.0486754 + 6900 9.5001642 9.5361838 5.0300213 + 6950 9.3807018 9.4573472 4.8452481 + 7000 9.6055795 10.087276 4.9469866 + 7050 9.5823321 9.439522 5.2882226 + 7100 9.8653958 9.4652195 5.7972727 + 7150 9.9148149 9.2324819 5.049893 + 7200 8.9502172 8.8138734 4.9123769 + 7250 8.8968143 9.2721861 5.0210042 + 7300 10.356078 9.6753595 4.9074775 + 7350 8.9771028 9.5585959 4.7967768 + 7400 9.8494816 9.7347288 5.3771897 + 7450 8.6771311 8.8770175 5.2917845 + 7500 9.612851 9.1856901 4.8593785 + 7550 9.4248312 9.5312938 5.1662239 + 7600 10.284524 9.6561627 5.000118 + 7650 10.322322 9.8314081 5.6316726 + 7700 9.3491815 9.103061 4.7351973 + 7750 9.7524148 9.3729475 5.3109482 + 7800 9.5120985 9.7507452 4.797863 + 7850 9.0245453 10.008972 5.0798698 + 7900 9.7587351 9.5831457 4.9297543 + 7950 10.122804 9.2235043 5.4337028 + 8000 9.7771103 9.567766 5.1963733 + 8050 9.7806594 10.298163 4.895879 + 8100 10.448182 10.515639 5.3289479 + 8150 9.8343933 10.008423 5.3820067 + 8200 9.5352286 10.361378 4.7917095 + 8250 9.5998667 9.548455 5.3325917 + 8300 8.6800132 8.9296257 5.1167116 + 8350 9.5002383 9.3974769 4.7360673 + 8400 9.1465982 9.9114657 4.8444228 + 8450 9.4052506 9.8253802 5.0409773 + 8500 9.8500797 9.3743233 5.4810341 + 8550 10.397958 9.9150945 5.2311945 + 8600 10.050509 10.469527 5.3628699 + 8650 9.8765677 9.9046431 5.2097096 + 8700 9.4719729 9.4809771 5.1901684 + 8750 10.655877 9.3045558 5.0291182 + 8800 9.3839631 9.0770977 5.4169863 + 8850 8.5563701 9.5609016 4.9363846 + 8900 9.1540031 9.1138085 5.0313556 + 8950 9.0683988 9.0612961 5.4303556 + 9000 9.0034656 9.3514159 5.1108578 + 9050 9.6175649 10.008811 5.4158707 + 9100 9.6318001 9.8674826 5.1353951 + 9150 9.6137113 9.0624145 4.8918834 + 9200 9.6383354 9.6193304 5.1957729 + 9250 9.9634948 9.5555506 5.1157666 + 9300 9.4959396 9.2081906 4.7966165 + 9350 9.4990471 9.6393468 5.038926 + 9400 9.8650474 9.5013204 5.1687108 + 9450 10.096601 9.7576279 5.1541738 + 9500 10.287174 9.1309869 5.2725889 + 9550 9.6880559 10.46627 5.2567677 + 9600 9.4560894 10.118705 5.504487 + 9650 9.4243792 9.1251893 5.356545 + 9700 9.2088034 9.5449084 4.7599797 + 9750 9.18092 9.4732177 4.7610484 + 9800 9.7077531 9.3400296 5.1136769 + 9850 9.2906762 9.2543264 5.1607448 + 9900 9.3504492 9.4905057 4.8533019 + 9950 10.121028 9.4893638 5.0876648 + 10000 9.6330262 9.8877889 5.255801 +Loop time of 3.55576 on 1 procs for 10000 steps with 500 atoms + +Performance: 1214931.314 tau/day, 2812.341 timesteps/s +98.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.48327 | 0.48327 | 0.48327 | 0.0 | 13.59 +Neigh | 2.239 | 2.239 | 2.239 | 0.0 | 62.97 +Comm | 0.24938 | 0.24938 | 0.24938 | 0.0 | 7.01 +Output | 0.0024805 | 0.0024805 | 0.0024805 | 0.0 | 0.07 +Modify | 0.49693 | 0.49693 | 0.49693 | 0.0 | 13.98 +Other | | 0.08466 | | | 2.38 + +Nlocal: 500 ave 500 max 500 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 894 ave 894 max 894 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 3473 ave 3473 max 3473 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 3473 +Ave neighs/atom = 6.946 +Neighbor list builds = 4571 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:03 diff --git a/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 new file mode 100644 index 0000000000..475aa9a02d --- /dev/null +++ b/examples/USER/uef/nvt_uniaxial/log.27Nov18.nvt_uniaxial.g++.4 @@ -0,0 +1,282 @@ +LAMMPS (27 Nov 2018) + using 1 OpenMP thread(s) per MPI task +# 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 9.9873884 4.9456956 + 850 10.266351 9.9620134 5.0602713 + 900 9.6325811 9.3910947 5.1466627 + 950 9.1911905 9.1518997 4.8275336 + 1000 9.2871725 9.8508562 5.2674079 + 1050 9.7052017 10.291782 5.1603605 + 1100 9.9425819 10.36185 5.552059 + 1150 10.377567 10.265893 5.5997253 + 1200 9.6367074 10.354441 5.4138714 + 1250 9.2075345 9.1705121 4.9806597 + 1300 9.7125304 8.7247864 4.8527961 + 1350 10.146279 9.8320637 4.8957733 + 1400 9.1958551 9.7053733 5.2334299 + 1450 9.4652827 8.9011309 4.7064679 + 1500 9.097059 9.8376542 4.8890705 + 1550 10.073762 9.8105951 5.1618299 + 1600 10.132035 9.7140421 5.0910485 + 1650 9.9272143 9.8919667 5.1764704 + 1700 9.387078 8.5379185 4.9433787 + 1750 9.2411549 9.6783579 5.1290917 + 1800 10.111692 9.9975429 4.96325 + 1850 9.4723913 9.3032011 5.0282162 + 1900 9.1909638 9.8626554 4.9377276 + 1950 9.5697796 9.7975713 4.8435878 + 2000 9.8478931 9.0884861 5.2329856 + 2050 9.4412451 9.3925057 5.0522524 + 2100 9.9067445 9.8587735 4.979452 + 2150 10.200525 9.3061345 5.2583418 + 2200 9.7020113 9.5542846 5.5306109 + 2250 9.6915356 10.520416 5.3194622 + 2300 9.2391264 9.464931 5.0772628 + 2350 10.054609 9.7850417 5.653202 + 2400 9.3803459 9.4323134 4.7562131 + 2450 9.1007052 9.6904074 5.2520835 + 2500 9.2586085 9.1371198 5.1371392 + 2550 9.091608 9.3685259 5.1482359 + 2600 8.9237293 9.0406832 5.2104216 + 2650 9.7360268 9.2519429 5.0398315 + 2700 9.9929147 9.036125 4.9901821 + 2750 9.2907663 9.3352821 4.9289845 + 2800 9.5368804 10.008157 4.8400379 + 2850 9.278721 9.5887435 5.3877385 + 2900 9.6424072 9.329667 4.6934542 + 2950 9.1689315 9.9502359 5.2742219 + 3000 9.6407238 9.6896783 5.4236624 + 3050 9.4180757 9.6335563 4.9475952 + 3100 9.3014748 9.8883475 5.3334153 + 3150 9.2596884 9.3730863 4.7044615 + 3200 9.4852847 10.063705 5.1115729 + 3250 9.5837854 9.8570045 5.2152566 + 3300 10.4346 9.5070868 5.3051491 + 3350 9.2432868 9.1515564 5.1465518 + 3400 9.9697276 9.4093982 4.82531 + 3450 10.209003 10.231731 5.0156036 + 3500 10.308668 10.368321 5.8799821 + 3550 9.4034117 9.7554506 5.2690776 + 3600 9.3545829 8.9994226 5.0278441 + 3650 8.7888087 9.1237694 5.0935882 + 3700 9.0666265 9.1732984 4.877327 + 3750 9.4200226 8.6735321 4.8452306 + 3800 9.465348 9.4091671 5.0179 + 3850 8.9727774 9.0192234 4.8767313 + 3900 9.436289 10.157156 5.269109 + 3950 8.5421593 9.4062573 5.2140073 + 4000 9.3051483 8.8716005 4.7590488 + 4050 9.0535105 9.1280971 5.1646893 + 4100 9.5480831 10.259875 5.1875536 + 4150 9.9237867 10.269757 5.6394637 + 4200 9.7126407 9.5984958 5.2415146 + 4250 10.12528 9.5182979 5.5850325 + 4300 8.9818181 9.144527 5.0107697 + 4350 9.3098797 9.8024806 4.8397827 + 4400 9.2427164 9.699184 5.1366641 + 4450 9.9356359 10.651145 5.1151886 + 4500 9.7524551 9.9912434 5.2412686 + 4550 10.078703 9.5328151 5.2060043 + 4600 9.3983698 9.6152 4.9376041 + 4650 9.9963375 9.5887427 4.9306202 + 4700 10.012303 9.7114835 5.0668394 + 4750 9.6449888 9.496676 5.299027 + 4800 9.7912528 9.6515788 5.1308053 + 4850 10.063515 9.4960168 5.2149877 + 4900 9.5951954 9.2870056 4.928229 + 4950 10.20955 10.184708 5.2096074 + 5000 10.732623 9.8250159 5.3978002 + 5050 10.439323 9.6161959 4.9561115 + 5100 10.26424 9.4611487 5.6919308 + 5150 9.4638719 9.8167726 5.1475905 + 5200 9.8482876 9.4899672 5.1930896 + 5250 9.7150245 9.6183215 4.920446 + 5300 8.722617 9.3382522 4.7819079 + 5350 9.0836368 9.4113687 5.1447731 + 5400 9.6207733 9.5737842 5.0414277 + 5450 9.3552951 9.3288804 5.2373326 + 5500 9.2143176 9.024929 4.6883468 + 5550 10.372758 9.1381198 4.8012855 + 5600 9.5520148 9.7896053 5.1547238 + 5650 9.6980784 10.951142 5.0241161 + 5700 10.611679 9.6523346 5.5326608 + 5750 9.1742649 9.6494073 5.5851624 + 5800 9.953586 9.9617747 4.7007718 + 5850 10.702009 11.067871 5.1330231 + 5900 9.8673283 9.7543507 5.2206639 + 5950 10.16692 10.060199 5.0400651 + 6000 9.9341281 9.6212713 5.1712869 + 6050 9.9281773 9.4342521 5.4660461 + 6100 9.567855 9.7513309 4.7343918 + 6150 8.795041 9.9236745 5.0766601 + 6200 8.692139 9.1845134 5.1633685 + 6250 9.0701253 9.7521268 4.8172065 + 6300 9.4583102 9.3188937 5.1569152 + 6350 8.6428721 9.2062944 4.9110217 + 6400 9.3818856 9.4262935 4.9271667 + 6450 9.4895013 9.5741062 5.0173634 + 6500 9.9822263 9.1903289 5.4171946 + 6550 10.010639 9.4613863 5.6106556 + 6600 8.847069 9.180382 5.0007521 + 6650 8.8684678 9.3900848 4.6876604 + 6700 9.7575413 10.054084 4.6587676 + 6750 10.115414 9.4226624 5.4854908 + 6800 9.8529501 9.4369048 5.2366418 + 6850 10.25008 10.202239 4.929119 + 6900 10.405896 10.46272 5.2636294 + 6950 9.3342275 9.9980868 5.4788629 + 7000 9.9933544 9.3374018 4.8181134 + 7050 10.115734 10.072388 5.6490688 + 7100 10.240083 9.4087789 4.6102705 + 7150 9.2524065 9.7472716 5.0925137 + 7200 9.264148 9.9229773 5.0557618 + 7250 10.05753 9.2914209 4.6450615 + 7300 10.147183 9.8973958 5.1521105 + 7350 10.557244 9.5876788 5.2394875 + 7400 9.0062903 9.1139724 4.9104291 + 7450 10.026016 9.1880235 5.0812661 + 7500 9.770617 9.7098832 5.0578123 + 7550 8.865352 9.5783696 5.127484 + 7600 10.606037 9.9212374 5.1338765 + 7650 9.2293794 9.74635 5.3595397 + 7700 10.136014 10.510875 4.8300321 + 7750 9.9974018 9.5151713 5.0779843 + 7800 10.168972 9.5247801 5.1045215 + 7850 10.487704 9.9748481 4.9660756 + 7900 9.7134418 9.6505576 5.3677417 + 7950 9.5874439 9.6696709 4.7790879 + 8000 8.9025499 9.3980684 4.9181099 + 8050 8.9385458 9.4324137 4.8704298 + 8100 9.429405 9.6231169 4.8712228 + 8150 9.471228 9.1507346 4.9513613 + 8200 9.0945803 9.2568274 4.9583007 + 8250 9.0486717 10.276196 5.0469026 + 8300 9.5270225 9.3578605 5.0959132 + 8350 10.019204 10.255987 5.3215538 + 8400 9.3804378 9.572985 5.3114559 + 8450 9.7622725 10.933028 5.0042871 + 8500 9.980802 10.387463 5.624029 + 8550 10.177065 10.736812 5.6835861 + 8600 9.4853991 9.4572634 5.2662391 + 8650 10.021383 9.6398577 5.0548533 + 8700 10.417762 10.551382 5.1401022 + 8750 9.2932185 9.6410107 5.1252967 + 8800 10.411184 10.005891 5.5464139 + 8850 9.1394978 9.0334923 5.2709589 + 8900 9.2577227 9.1885981 4.7441276 + 8950 9.5694417 9.420939 5.1766071 + 9000 9.3252516 9.6541534 4.76132 + 9050 10.129917 10.38226 5.5151239 + 9100 9.9469348 8.7671772 5.1494135 + 9150 9.6919911 8.6522594 5.0200023 + 9200 9.4052126 9.3008012 5.0004827 + 9250 9.599934 9.5285434 4.6368794 + 9300 9.9175442 9.8256117 4.9899989 + 9350 9.5819019 9.7558559 5.2795764 + 9400 10.133518 10.376403 5.2600124 + 9450 9.6970983 9.672896 5.3803885 + 9500 9.6338577 9.8443768 5.5143033 + 9550 9.0843344 10.00471 5.3399662 + 9600 9.5235958 9.7746182 5.0639295 + 9650 9.6467057 9.3897673 5.0335239 + 9700 10.070033 8.9260067 4.9535787 + 9750 9.9158669 10.292546 4.9937494 + 9800 9.5814408 9.8764893 5.2999138 + 9850 9.4928079 9.2662598 5.5435789 + 9900 8.8291515 8.9602162 5.08972 + 9950 9.5382191 9.9064194 5.0468896 + 10000 10.212615 9.4812174 5.0704059 +Loop time of 1.34397 on 4 procs for 10000 steps with 500 atoms + +Performance: 3214349.906 tau/day, 7440.625 timesteps/s +95.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.11223 | 0.11662 | 0.12747 | 1.8 | 8.68 +Neigh | 0.57426 | 0.59024 | 0.62229 | 2.5 | 43.92 +Comm | 0.30675 | 0.35437 | 0.37755 | 4.8 | 26.37 +Output | 0.0025589 | 0.0054465 | 0.014064 | 6.7 | 0.41 +Modify | 0.17845 | 0.18351 | 0.19314 | 1.3 | 13.65 +Other | | 0.09378 | | | 6.98 + +Nlocal: 125 ave 132 max 120 min +Histogram: 1 0 1 0 1 0 0 0 0 1 +Nghost: 462.75 ave 467 max 457 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 863.25 ave 919 max 834 min +Histogram: 2 0 1 0 0 0 0 0 0 1 + +Total # of neighbors = 3453 +Ave neighs/atom = 6.906 +Neighbor list builds = 4557 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:00:01