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