timestep 0.005 fix 1 all nve fix 2 all langevin 1.0 1.0 1.0 123456 thermo 10000 thermo_style custom step temp pe etotal c_gr dump 2 all atom 10000 langevin.lammpstrj #dump 3 all local 1000000 bl.dat c_1 variable RG2 equal c_gr fix myRG2file all print 10000 "$t ${RG2}" file rg.dat screen no run 10000000 Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Per MPI rank memory allocation (min/avg/max) = 6.847 | 6.847 | 6.847 Mbytes Step Temp PotEng TotEng c_gr 0 1 -0.016519129 1.4804809 13.448511 10000 0.97154046 0.51712299 1.9715191 13.997642 20000 0.94143439 0.55421723 1.9635445 14.129538 30000 1.0214362 0.5903549 2.1194449 13.756676 40000 0.9863281 0.51739296 1.9939261 14.141447 50000 1.0323246 0.49887947 2.0442694 13.703678 60000 1.0402859 0.57181178 2.1291198 13.984338 70000 0.96823716 0.56528957 2.0147406 14.767431 80000 1.0146052 0.56475913 2.0836231 15.090992 90000 0.92469302 0.53534039 1.9196058 14.099765 100000 0.96348493 0.53874471 1.9810817 14.758655 110000 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9690000 1.0767986 0.65823138 2.2701989 6.0971698 9700000 1.0498265 0.63333763 2.2049279 6.2351693 9710000 0.95797577 0.66242771 2.0965174 6.7601969 9720000 0.99506345 0.58683566 2.0764456 6.9329671 9730000 0.96455646 0.65826375 2.1022048 6.7952275 9740000 0.97748803 0.54461661 2.0079162 6.5146334 9750000 0.96560387 0.51560009 1.9611091 6.5461322 9760000 1.0088014 0.54334979 2.0535255 6.4500503 9770000 1.0450252 0.66231075 2.2267135 6.3799743 9780000 0.94635702 0.6162706 2.0329671 6.3348659 9790000 0.98258179 0.66148887 2.1324138 5.4084082 9800000 0.94724477 0.61805496 2.0360804 5.6556943 9810000 1.0337877 0.71856982 2.2661499 5.3107578 9820000 0.99797806 0.57029112 2.0642643 5.334465 9830000 0.97866101 0.62664864 2.0917042 5.4591977 9840000 0.96578885 0.62042167 2.0662076 5.7314085 9850000 0.8862595 0.71958551 2.046316 5.5795835 9860000 0.99450683 0.48965724 1.978434 5.4063001 9870000 0.94050881 0.51586255 1.9238042 5.5966221 9880000 0.99251205 0.64121493 2.1270055 5.5303561 9890000 1.0756175 0.59509048 2.2052899 5.2285188 9900000 0.97109766 0.6654448 2.119178 5.1906291 9910000 0.9688078 0.53851704 1.9888223 5.1314792 9920000 1.0445087 0.58160727 2.1452368 5.5015686 9930000 1.008429 0.68992818 2.1995465 5.6561915 9940000 1.0595037 0.69633022 2.2824072 5.3598971 9950000 1.0991518 0.63582045 2.2812506 5.6118145 9960000 0.96998178 0.61300174 2.0650645 5.5401031 9970000 0.96032457 0.67450972 2.1121156 5.2636366 9980000 0.98770879 0.56450636 2.0431064 5.4424286 9990000 1.0226096 0.65328849 2.1841351 5.3460795 10000000 0.99972829 0.69077294 2.1873662 5.5165977 Loop time of 3922.75 on 1 procs for 10000000 steps with 500 atoms Performance: 1101267.358 tau/day, 2549.230 timesteps/s, 1.275 Matom-step/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 | 3499.3 | 3499.3 | 3499.3 | 0.0 | 89.21 Bond | 74.453 | 74.453 | 74.453 | 0.0 | 1.90 Neigh | 96.105 | 96.105 | 96.105 | 0.0 | 2.45 Comm | 1.5318 | 1.5318 | 1.5318 | 0.0 | 0.04 Output | 3.1084 | 3.1084 | 3.1084 | 0.0 | 0.08 Modify | 241.93 | 241.93 | 241.93 | 0.0 | 6.17 Other | | 6.325 | | | 0.16 Nlocal: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 0 Ave neighs/atom = 0 Ave special neighs/atom = 5.976 Neighbor list builds = 173324 Dangerous builds = 0 ################################################ shell cd .. clear next d jump langevin.inp ################################################# Total wall time: 7:20:49