LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000458002 secs Initial system volume: 47241.6337488848 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47241.634 47241.634 3426.0615 3426.0615 1000 -13843.243 -13843.243 -14001.439 -14001.439 306.04044 306.04044 48000.824 48000.824 -1914.8194 -1914.8194 Loop time of 12.7789 on 1 procs for 1000 steps with 4000 atoms Performance: 6.761 ns/day, 3.550 hours/ns, 78.254 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.446 | 12.446 | 12.446 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058473 | 0.058473 | 0.058473 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25491 | 0.25491 | 0.25491 | 0.0 | 1.99 Other | | 0.01952 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13843.243 -13843.243 -14001.439 -14001.439 306.04044 306.04044 48000.824 48000.824 -1914.8194 -1914.8194 2000 -13857.685 -13857.685 -14006.455 -14006.455 287.80566 287.80566 47874.992 47874.992 916.75974 916.75974 Loop time of 16.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.768 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.724 | 15.724 | 15.724 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079398 | 0.079398 | 0.079398 | 0.0 | 0.49 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.34638 | 0.34638 | 0.34638 | 0.0 | 2.14 Other | | 0.03946 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 518648 ave 518648 max 518648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518648 Ave neighs/atom = 129.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13857.685 -13857.685 -14006.455 -14006.455 287.80566 287.80566 47874.992 47874.992 916.75974 916.75974 3000 -13847.8 -13847.8 -14003.888 -14003.888 301.96253 301.96253 47955.504 47955.504 -1047.9799 -1047.9799 Loop time of 14.14 on 1 procs for 1000 steps with 4000 atoms Performance: 6.110 ns/day, 3.928 hours/ns, 70.721 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.826 | 13.826 | 13.826 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058461 | 0.058461 | 0.058461 | 0.0 | 0.41 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.23663 | 0.23663 | 0.23663 | 0.0 | 1.67 Other | | 0.01936 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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 FullNghs: 521140 ave 521140 max 521140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521140 Ave neighs/atom = 130.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13847.8 -13847.8 -14003.888 -14003.888 301.96253 301.96253 47955.504 47955.504 -1047.9799 -1047.9799 4000 -13856.865 -13856.865 -14005.939 -14005.939 288.39381 288.39381 47888.577 47888.577 511.58085 511.58085 Loop time of 12.0311 on 1 procs for 1000 steps with 4000 atoms Performance: 7.181 ns/day, 3.342 hours/ns, 83.118 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.806 | 11.806 | 11.806 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038642 | 0.038642 | 0.038642 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16681 | 0.16681 | 0.16681 | 0.0 | 1.39 Other | | 0.01939 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 518858 ave 518858 max 518858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518858 Ave neighs/atom = 129.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13856.865 -13856.865 -14005.939 -14005.939 288.39381 288.39381 47888.577 47888.577 511.58085 511.58085 5000 -13849.09 -13849.09 -14002.643 -14002.643 297.05881 297.05881 47916.792 47916.792 176.10574 176.10574 Loop time of 14.151 on 1 procs for 1000 steps with 4000 atoms Performance: 6.106 ns/day, 3.931 hours/ns, 70.667 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.875 | 13.875 | 13.875 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19767 | 0.19767 | 0.19767 | 0.0 | 1.40 Other | | 0.01957 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520826 ave 520826 max 520826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520826 Ave neighs/atom = 130.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 298.990379323131, Press = 579.292382948311 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13849.09 -13849.09 -14002.643 -14002.643 297.05881 297.05881 47916.792 47916.792 176.10574 176.10574 6000 -13856.608 -13856.608 -14005.977 -14005.977 288.96438 288.96438 47937.448 47937.448 -767.60223 -767.60223 Loop time of 19.7394 on 1 procs for 1000 steps with 4000 atoms Performance: 4.377 ns/day, 5.483 hours/ns, 50.660 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.263 | 19.263 | 19.263 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099874 | 0.099874 | 0.099874 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35624 | 0.35624 | 0.35624 | 0.0 | 1.80 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519888 ave 519888 max 519888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519888 Ave neighs/atom = 129.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.149767036631, Press = 15.3279140814194 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13856.608 -13856.608 -14005.977 -14005.977 288.96438 288.96438 47937.448 47937.448 -767.60223 -767.60223 7000 -13852.115 -13852.115 -14002.792 -14002.792 291.49413 291.49413 47866.1 47866.1 1538.5815 1538.5815 Loop time of 20.2212 on 1 procs for 1000 steps with 4000 atoms Performance: 4.273 ns/day, 5.617 hours/ns, 49.453 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.768 | 19.768 | 19.768 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059413 | 0.059413 | 0.059413 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33391 | 0.33391 | 0.33391 | 0.0 | 1.65 Other | | 0.05963 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520060 ave 520060 max 520060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520060 Ave neighs/atom = 130.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365811341358, Press = 13.2357435349134 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13852.115 -13852.115 -14002.792 -14002.792 291.49413 291.49413 47866.1 47866.1 1538.5815 1538.5815 8000 -13853.702 -13853.702 -14004.428 -14004.428 291.58928 291.58928 47979.237 47979.237 -1805.6905 -1805.6905 Loop time of 21.123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.342 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.718 | 20.718 | 20.718 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079542 | 0.079542 | 0.079542 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30517 | 0.30517 | 0.30517 | 0.0 | 1.44 Other | | 0.01981 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520502 ave 520502 max 520502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520502 Ave neighs/atom = 130.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.127283275836, Press = 13.7015944432378 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13853.702 -13853.702 -14004.428 -14004.428 291.58928 291.58928 47979.237 47979.237 -1805.6905 -1805.6905 9000 -13854.771 -13854.771 -14007.244 -14007.244 294.9691 294.9691 47853.151 47853.151 1405.8713 1405.8713 Loop time of 20.4408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.227 ns/day, 5.678 hours/ns, 48.922 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.934 | 19.934 | 19.934 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090323 | 0.090323 | 0.090323 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37618 | 0.37618 | 0.37618 | 0.0 | 1.84 Other | | 0.04024 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519452 ave 519452 max 519452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519452 Ave neighs/atom = 129.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.20452454589, Press = -0.571410693210948 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13854.771 -13854.771 -14007.244 -14007.244 294.9691 294.9691 47853.151 47853.151 1405.8713 1405.8713 10000 -13852.23 -13852.23 -14003.814 -14003.814 293.24952 293.24952 47938.568 47938.568 -623.55276 -623.55276 Loop time of 21.5481 on 1 procs for 1000 steps with 4000 atoms Performance: 4.010 ns/day, 5.986 hours/ns, 46.408 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.04 | 21.04 | 21.04 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.38762 | 0.38762 | 0.38762 | 0.0 | 1.80 Other | | 0.02027 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 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 FullNghs: 521016 ave 521016 max 521016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521016 Ave neighs/atom = 130.254 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373852655435, Press = 14.8414183046881 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13852.23 -13852.23 -14003.814 -14003.814 293.24952 293.24952 47938.568 47938.568 -623.55276 -623.55276 11000 -13858.414 -13858.414 -14008.539 -14008.539 290.42791 290.42791 47898.847 47898.847 -23.818902 -23.818902 Loop time of 20.9178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.130 ns/day, 5.811 hours/ns, 47.806 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.501 | 20.501 | 20.501 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059729 | 0.059729 | 0.059729 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27636 | 0.27636 | 0.27636 | 0.0 | 1.32 Other | | 0.08027 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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 FullNghs: 519686 ave 519686 max 519686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519686 Ave neighs/atom = 129.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400611124444, Press = 0.374309262421831 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.414 -13858.414 -14008.539 -14008.539 290.42791 290.42791 47898.847 47898.847 -23.818902 -23.818902 12000 -13849.535 -13849.535 -14004.909 -14004.909 300.58196 300.58196 47901.132 47901.132 409.51186 409.51186 Loop time of 20.7849 on 1 procs for 1000 steps with 4000 atoms Performance: 4.157 ns/day, 5.774 hours/ns, 48.112 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.138 | 20.138 | 20.138 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.58 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45657 | 0.45657 | 0.45657 | 0.0 | 2.20 Other | | 0.07012 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520692 ave 520692 max 520692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520692 Ave neighs/atom = 130.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.234386110722, Press = 6.6162237039363 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13849.535 -13849.535 -14004.909 -14004.909 300.58196 300.58196 47901.132 47901.132 409.51186 409.51186 13000 -13856.387 -13856.387 -14006.105 -14006.105 289.63912 289.63912 47947.074 47947.074 -1070.8572 -1070.8572 Loop time of 20.571 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.612 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.986 | 19.986 | 19.986 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099398 | 0.099398 | 0.099398 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42517 | 0.42517 | 0.42517 | 0.0 | 2.07 Other | | 0.05997 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520704 ave 520704 max 520704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520704 Ave neighs/atom = 130.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.151154703998, Press = 2.16128076552574 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13856.387 -13856.387 -14006.105 -14006.105 289.63912 289.63912 47947.074 47947.074 -1070.8572 -1070.8572 14000 -13849.88 -13849.88 -14005.343 -14005.343 300.75301 300.75301 47900.103 47900.103 416.26537 416.26537 Loop time of 20.6705 on 1 procs for 1000 steps with 4000 atoms Performance: 4.180 ns/day, 5.742 hours/ns, 48.378 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.164 | 20.164 | 20.164 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32615 | 0.32615 | 0.32615 | 0.0 | 1.58 Other | | 0.05994 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520012 ave 520012 max 520012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520012 Ave neighs/atom = 130.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.06801327502, Press = 3.31275384464827 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13849.88 -13849.88 -14005.343 -14005.343 300.75301 300.75301 47900.103 47900.103 416.26537 416.26537 15000 -13852.818 -13852.818 -14003.015 -14003.015 290.56631 290.56631 47921.894 47921.894 -115.74828 -115.74828 Loop time of 20.4807 on 1 procs for 1000 steps with 4000 atoms Performance: 4.219 ns/day, 5.689 hours/ns, 48.826 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.984 | 19.984 | 19.984 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069893 | 0.069893 | 0.069893 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38705 | 0.38705 | 0.38705 | 0.0 | 1.89 Other | | 0.04019 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 521000 ave 521000 max 521000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521000 Ave neighs/atom = 130.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.167818483849, Press = 4.30117230035118 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13852.818 -13852.818 -14003.015 -14003.015 290.56631 290.56631 47921.894 47921.894 -115.74828 -115.74828 16000 -13852.718 -13852.718 -14004.919 -14004.919 294.44177 294.44177 47928.011 47928.011 -437.68435 -437.68435 Loop time of 19.4013 on 1 procs for 1000 steps with 4000 atoms Performance: 4.453 ns/day, 5.389 hours/ns, 51.543 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.813 | 18.813 | 18.813 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077127 | 0.077127 | 0.077127 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47114 | 0.47114 | 0.47114 | 0.0 | 2.43 Other | | 0.03975 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519710 ave 519710 max 519710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519710 Ave neighs/atom = 129.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.155605014854, Press = 1.75073365209229 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13852.718 -13852.718 -14004.919 -14004.919 294.44177 294.44177 47928.011 47928.011 -437.68435 -437.68435 17000 -13850.919 -13850.919 -14003.223 -14003.223 294.64151 294.64151 47901.339 47901.339 481.84055 481.84055 Loop time of 19.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.331 ns/day, 5.541 hours/ns, 50.128 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079584 | 0.079584 | 0.079584 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34476 | 0.34476 | 0.34476 | 0.0 | 1.73 Other | | 0.03987 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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 FullNghs: 519674 ave 519674 max 519674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519674 Ave neighs/atom = 129.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.176669597643, Press = 3.04997071503622 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13850.919 -13850.919 -14003.223 -14003.223 294.64151 294.64151 47901.339 47901.339 481.84055 481.84055 18000 -13856.148 -13856.148 -14005.165 -14005.165 288.28378 288.28378 47949.439 47949.439 -1116.8166 -1116.8166 Loop time of 19.0959 on 1 procs for 1000 steps with 4000 atoms Performance: 4.525 ns/day, 5.304 hours/ns, 52.367 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.625 | 18.625 | 18.625 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11014 | 0.11014 | 0.11014 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30043 | 0.30043 | 0.30043 | 0.0 | 1.57 Other | | 0.06015 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519584 ave 519584 max 519584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519584 Ave neighs/atom = 129.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.135860294071, Press = 1.27523569409951 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13856.148 -13856.148 -14005.165 -14005.165 288.28378 288.28378 47949.439 47949.439 -1116.8166 -1116.8166 19000 -13850.616 -13850.616 -14005.452 -14005.452 299.53995 299.53995 47860.252 47860.252 1491.6504 1491.6504 Loop time of 18.045 on 1 procs for 1000 steps with 4000 atoms Performance: 4.788 ns/day, 5.013 hours/ns, 55.417 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.5 | 17.5 | 17.5 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12002 | 0.12002 | 0.12002 | 0.0 | 0.67 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36504 | 0.36504 | 0.36504 | 0.0 | 2.02 Other | | 0.06014 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519974 ave 519974 max 519974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519974 Ave neighs/atom = 129.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.153073734534, Press = 1.29504812587365 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13850.616 -13850.616 -14005.452 -14005.452 299.53995 299.53995 47860.252 47860.252 1491.6504 1491.6504 20000 -13853.872 -13853.872 -14003.285 -14003.285 289.04964 289.04964 47966.581 47966.581 -1429.1382 -1429.1382 Loop time of 17.9666 on 1 procs for 1000 steps with 4000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.659 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.53 | 17.53 | 17.53 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059681 | 0.059681 | 0.059681 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35715 | 0.35715 | 0.35715 | 0.0 | 1.99 Other | | 0.02012 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 521232 ave 521232 max 521232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521232 Ave neighs/atom = 130.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.201673466952, Press = 3.80369713925752 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13853.872 -13853.872 -14003.285 -14003.285 289.04964 289.04964 47966.581 47966.581 -1429.1382 -1429.1382 21000 -13849.431 -13849.431 -14002.065 -14002.065 295.28108 295.28108 47892.516 47892.516 855.2605 855.2605 Loop time of 18.0008 on 1 procs for 1000 steps with 4000 atoms Performance: 4.800 ns/day, 5.000 hours/ns, 55.553 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059874 | 0.059874 | 0.059874 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31623 | 0.31623 | 0.31623 | 0.0 | 1.76 Other | | 0.06175 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519226 ave 519226 max 519226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519226 Ave neighs/atom = 129.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.254787874115, Press = -0.211266949272373 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13849.431 -13849.431 -14002.065 -14002.065 295.28108 295.28108 47892.516 47892.516 855.2605 855.2605 22000 -13854.235 -13854.235 -14004.506 -14004.506 290.71047 290.71047 47922.939 47922.939 -346.21631 -346.21631 Loop time of 18.0879 on 1 procs for 1000 steps with 4000 atoms Performance: 4.777 ns/day, 5.024 hours/ns, 55.286 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.722 | 17.722 | 17.722 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059777 | 0.059777 | 0.059777 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28592 | 0.28592 | 0.28592 | 0.0 | 1.58 Other | | 0.0202 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520236 ave 520236 max 520236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520236 Ave neighs/atom = 130.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.224857646911, Press = 2.40804677388457 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13854.235 -13854.235 -14004.506 -14004.506 290.71047 290.71047 47922.939 47922.939 -346.21631 -346.21631 23000 -13851.873 -13851.873 -14001.774 -14001.774 289.99311 289.99311 47905.809 47905.809 439.75819 439.75819 Loop time of 17.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 4.802 ns/day, 4.998 hours/ns, 55.579 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.567 | 17.567 | 17.567 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099998 | 0.099998 | 0.099998 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 1.70 Other | | 0.02003 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519834 ave 519834 max 519834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519834 Ave neighs/atom = 129.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.252873193197, Press = 1.39560073799412 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13851.873 -13851.873 -14001.774 -14001.774 289.99311 289.99311 47905.809 47905.809 439.75819 439.75819 24000 -13855.266 -13855.266 -14003.315 -14003.315 286.41179 286.41179 47926.425 47926.425 -315.64878 -315.64878 Loop time of 17.865 on 1 procs for 1000 steps with 4000 atoms Performance: 4.836 ns/day, 4.962 hours/ns, 55.975 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.38 | 17.38 | 17.38 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3641 | 0.3641 | 0.3641 | 0.0 | 2.04 Other | | 0.02016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520294 ave 520294 max 520294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520294 Ave neighs/atom = 130.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.221358713024, Press = 1.96923008516795 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13855.266 -13855.266 -14003.315 -14003.315 286.41179 286.41179 47926.425 47926.425 -315.64878 -315.64878 25000 -13849.827 -13849.827 -14000.872 -14000.872 292.20694 292.20694 47877.137 47877.137 1395.4513 1395.4513 Loop time of 17.731 on 1 procs for 1000 steps with 4000 atoms Performance: 4.873 ns/day, 4.925 hours/ns, 56.398 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.227 | 17.227 | 17.227 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079643 | 0.079643 | 0.079643 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4043 | 0.4043 | 0.4043 | 0.0 | 2.28 Other | | 0.0199 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519920 ave 519920 max 519920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519920 Ave neighs/atom = 129.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.205128494412, Press = -0.706851084835714 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13849.827 -13849.827 -14000.872 -14000.872 292.20694 292.20694 47877.137 47877.137 1395.4513 1395.4513 26000 -13854.694 -13854.694 -14005.883 -14005.883 292.48615 292.48615 47944.652 47944.652 -997.98604 -997.98604 Loop time of 17.4107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.962 ns/day, 4.836 hours/ns, 57.436 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.965 | 16.965 | 16.965 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059687 | 0.059687 | 0.059687 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32629 | 0.32629 | 0.32629 | 0.0 | 1.87 Other | | 0.05999 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520570 ave 520570 max 520570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520570 Ave neighs/atom = 130.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.240179971243, Press = 2.85712170420669 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13854.694 -13854.694 -14005.883 -14005.883 292.48615 292.48615 47944.652 47944.652 -997.98604 -997.98604 27000 -13855.227 -13855.227 -14005.112 -14005.112 289.96322 289.96322 47891.954 47891.954 464.06432 464.06432 Loop time of 19.4565 on 1 procs for 1000 steps with 4000 atoms Performance: 4.441 ns/day, 5.405 hours/ns, 51.397 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.866 | 18.866 | 18.866 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080282 | 0.080282 | 0.080282 | 0.0 | 0.41 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.44754 | 0.44754 | 0.44754 | 0.0 | 2.30 Other | | 0.06269 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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 FullNghs: 520370 ave 520370 max 520370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520370 Ave neighs/atom = 130.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273516291689, Press = -0.54677508372805 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13855.227 -13855.227 -14005.112 -14005.112 289.96322 289.96322 47891.954 47891.954 464.06432 464.06432 28000 -13847.467 -13847.467 -14000.554 -14000.554 296.15563 296.15563 47919.764 47919.764 287.20712 287.20712 Loop time of 18.8014 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.187 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.423 | 18.423 | 18.423 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079485 | 0.079485 | 0.079485 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25789 | 0.25789 | 0.25789 | 0.0 | 1.37 Other | | 0.04054 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520480 ave 520480 max 520480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520480 Ave neighs/atom = 130.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297600101467, Press = 2.9420311394132 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13847.467 -13847.467 -14000.554 -14000.554 296.15563 296.15563 47919.764 47919.764 287.20712 287.20712 29000 -13852.675 -13852.675 -14004.084 -14004.084 292.91247 292.91247 47927.57 47927.57 -323.26299 -323.26299 Loop time of 19.996 on 1 procs for 1000 steps with 4000 atoms Performance: 4.321 ns/day, 5.554 hours/ns, 50.010 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39015 | 0.39015 | 0.39015 | 0.0 | 1.95 Other | | 0.02027 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 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 FullNghs: 519542 ave 519542 max 519542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519542 Ave neighs/atom = 129.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.292010326273, Press = 0.412392061653345 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13852.675 -13852.675 -14004.084 -14004.084 292.91247 292.91247 47927.57 47927.57 -323.26299 -323.26299 30000 -13857.34 -13857.34 -14006.144 -14006.144 287.87093 287.87093 47895.507 47895.507 314.47833 314.47833 Loop time of 20.3305 on 1 procs for 1000 steps with 4000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.187 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.688 | 19.688 | 19.688 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16998 | 0.16998 | 0.16998 | 0.0 | 0.84 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41216 | 0.41216 | 0.41216 | 0.0 | 2.03 Other | | 0.0604 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519982 ave 519982 max 519982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519982 Ave neighs/atom = 129.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.267361567312, Press = 0.903934197158758 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.34 -13857.34 -14006.144 -14006.144 287.87093 287.87093 47895.507 47895.507 314.47833 314.47833 31000 -13851.806 -13851.806 -14005.977 -14005.977 298.2537 298.2537 47929.546 47929.546 -447.54115 -447.54115 Loop time of 19.6043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.407 ns/day, 5.446 hours/ns, 51.009 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.098 | 19.098 | 19.098 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039727 | 0.039727 | 0.039727 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40618 | 0.40618 | 0.40618 | 0.0 | 2.07 Other | | 0.06021 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 521006 ave 521006 max 521006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521006 Ave neighs/atom = 130.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.18508879282, Press = 0.5483423707746 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13851.806 -13851.806 -14005.977 -14005.977 298.2537 298.2537 47929.546 47929.546 -447.54115 -447.54115 32000 -13856.869 -13856.869 -14005.635 -14005.635 287.7994 287.7994 47884.851 47884.851 630.8087 630.8087 Loop time of 19.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.406 ns/day, 5.447 hours/ns, 50.994 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.134 | 19.134 | 19.134 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090016 | 0.090016 | 0.090016 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36575 | 0.36575 | 0.36575 | 0.0 | 1.87 Other | | 0.02004 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520744 ave 520744 max 520744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520744 Ave neighs/atom = 130.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15339737824, Press = 0.926463344544169 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13856.869 -13856.869 -14005.635 -14005.635 287.7994 287.7994 47884.851 47884.851 630.8087 630.8087 33000 -13849.56 -13849.56 -14002.094 -14002.094 295.08726 295.08726 47958.442 47958.442 -1007.1283 -1007.1283 Loop time of 19.285 on 1 procs for 1000 steps with 4000 atoms Performance: 4.480 ns/day, 5.357 hours/ns, 51.854 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.837 | 18.837 | 18.837 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079717 | 0.079717 | 0.079717 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32787 | 0.32787 | 0.32787 | 0.0 | 1.70 Other | | 0.04004 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 520996 ave 520996 max 520996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 520996 Ave neighs/atom = 130.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.172479808156, Press = 1.15602833039404 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13849.56 -13849.56 -14002.094 -14002.094 295.08726 295.08726 47958.442 47958.442 -1007.1283 -1007.1283 34000 -13855.85 -13855.85 -14006.269 -14006.269 290.99565 290.99565 47858.59 47858.59 1365.0589 1365.0589 Loop time of 19.875 on 1 procs for 1000 steps with 4000 atoms Performance: 4.347 ns/day, 5.521 hours/ns, 50.315 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.431 | 19.431 | 19.431 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059423 | 0.059423 | 0.059423 | 0.0 | 0.30 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28841 | 0.28841 | 0.28841 | 0.0 | 1.45 Other | | 0.09633 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 519080 ave 519080 max 519080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 519080 Ave neighs/atom = 129.77 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.131892986525, Press = -0.465522949787732 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13855.85 -13855.85 -14006.269 -14006.269 290.99565 290.99565 47858.59 47858.59 1365.0589 1365.0589 35000 -13845.599 -13845.599 -14000.101 -14000.101 298.89498 298.89498 47972.837 47972.837 -1163.3163 -1163.3163 Loop time of 20.5047 on 1 procs for 1000 steps with 4000 atoms Performance: 4.214 ns/day, 5.696 hours/ns, 48.769 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.956 | 19.956 | 19.956 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039587 | 0.039587 | 0.039587 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40932 | 0.40932 | 0.40932 | 0.0 | 2.00 Other | | 0.1002 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 521226 ave 521226 max 521226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 521226 Ave neighs/atom = 130.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.169176678275, Press = 2.53638527241772 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13845.599 -13845.599 -14000.101 -14000.101 298.89498 298.89498 47972.837 47972.837 -1163.3163 -1163.3163 36000 -13853.158 -13853.158 -14002.479 -14002.479 288.87288 288.87288 47907.057 47907.057 360.53218 360.53218 Loop time of 19.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.453 hours/ns, 50.944 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.032 | 19.032 | 19.032 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42756 | 0.42756 | 0.42756 | 0.0 | 2.18 Other | | 0.06053 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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 FullNghs: 518978 ave 518978 max 518978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 518978 Ave neighs/atom = 129.744 Neighbor list builds = 0 Dangerous builds = 0 47915.6003565978 LAMMPS calculation completed