LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.95656 4.95656 4.95656 Created orthogonal box = (0 0 0) to (49.5656 49.5656 49.5656) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0158119 secs Initial system volume: 121770.075324551 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 = 10.2073 ghost atom cutoff = 10.2073 binsize = 5.10366, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.2073 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7511.6918 -7511.6918 -7673.5626 -7673.5626 313.15 313.15 121770.08 121770.08 1419.8543 1419.8543 1000 -7328.338 -7328.338 -7490.5557 -7490.5557 313.82116 313.82116 124065.34 124065.34 -123.05377 -123.05377 Loop time of 18.8883 on 1 procs for 1000 steps with 4000 atoms Performance: 4.574 ns/day, 5.247 hours/ns, 52.943 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.483 | 18.483 | 18.483 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085424 | 0.085424 | 0.085424 | 0.0 | 0.45 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 1.48 Other | | 0.04069 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7328.338 -7328.338 -7490.5557 -7490.5557 313.82116 313.82116 124065.34 124065.34 -123.05377 -123.05377 2000 -7355.787 -7355.787 -7512.7747 -7512.7747 303.70344 303.70344 123905.58 123905.58 -442.34149 -442.34149 Loop time of 23.1862 on 1 procs for 1000 steps with 4000 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.129 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.654 | 22.654 | 22.654 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095903 | 0.095903 | 0.095903 | 0.0 | 0.41 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.34575 | 0.34575 | 0.34575 | 0.0 | 1.49 Other | | 0.09028 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 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: 559462 ave 559462 max 559462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559462 Ave neighs/atom = 139.865 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7418.7933 -7418.7933 -7544.6339 -7544.6339 243.44716 243.44716 123493.33 123493.33 -452.3525 -452.3525 3000 -7407.1202 -7407.1202 -7533.9036 -7533.9036 245.27106 245.27106 123276.56 123276.56 683.97321 683.97321 Loop time of 27.024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.197 ns/day, 7.507 hours/ns, 37.004 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.408 | 26.408 | 26.408 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10878 | 0.10878 | 0.10878 | 0.0 | 0.40 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.46634 | 0.46634 | 0.46634 | 0.0 | 1.73 Other | | 0.04066 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 559684 ave 559684 max 559684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559684 Ave neighs/atom = 139.921 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7407.1202 -7407.1202 -7533.9036 -7533.9036 245.27106 245.27106 123276.56 123276.56 683.97321 683.97321 4000 -7407.0684 -7407.0684 -7542.8147 -7542.8147 262.61045 262.61045 123561.33 123561.33 -514.30833 -514.30833 Loop time of 25.4475 on 1 procs for 1000 steps with 4000 atoms Performance: 3.395 ns/day, 7.069 hours/ns, 39.297 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.906 | 24.906 | 24.906 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.62 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.35788 | 0.35788 | 0.35788 | 0.0 | 1.41 Other | | 0.02666 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 559834 ave 559834 max 559834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559834 Ave neighs/atom = 139.958 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) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7407.0684 -7407.0684 -7542.8147 -7542.8147 262.61045 262.61045 123561.33 123561.33 -514.30833 -514.30833 5000 -7406.4104 -7406.4104 -7538.4871 -7538.4871 255.51137 255.51137 123439.47 123439.47 22.88432 22.88432 Loop time of 20.4313 on 1 procs for 1000 steps with 4000 atoms Performance: 4.229 ns/day, 5.675 hours/ns, 48.944 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.983 | 19.983 | 19.983 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072894 | 0.072894 | 0.072894 | 0.0 | 0.36 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.34699 | 0.34699 | 0.34699 | 0.0 | 1.70 Other | | 0.02872 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559580 ave 559580 max 559580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559580 Ave neighs/atom = 139.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 260.113676079822, Press = -227.876350368566 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7406.4104 -7406.4104 -7538.4871 -7538.4871 255.51137 255.51137 123439.47 123439.47 22.88432 22.88432 6000 -7412.3838 -7412.3838 -7541.8667 -7541.8667 250.49327 250.49327 123444.82 123444.82 -148.63721 -148.63721 Loop time of 23.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 3.723 ns/day, 6.447 hours/ns, 43.090 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.64 | 22.64 | 22.64 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.52 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.41501 | 0.41501 | 0.41501 | 0.0 | 1.79 Other | | 0.03077 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559756 ave 559756 max 559756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559756 Ave neighs/atom = 139.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.596527886339, Press = -16.7936117038746 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7412.3838 -7412.3838 -7541.8667 -7541.8667 250.49327 250.49327 123444.82 123444.82 -148.63721 -148.63721 7000 -7410.5357 -7410.5357 -7541.3214 -7541.3214 253.01376 253.01376 123353.27 123353.27 202.09272 202.09272 Loop time of 21.3613 on 1 procs for 1000 steps with 4000 atoms Performance: 4.045 ns/day, 5.934 hours/ns, 46.814 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.786 | 20.786 | 20.786 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12386 | 0.12386 | 0.12386 | 0.0 | 0.58 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.41058 | 0.41058 | 0.41058 | 0.0 | 1.92 Other | | 0.04029 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 559776 ave 559776 max 559776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559776 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.751846844866, Press = -8.18900419105373 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7410.5357 -7410.5357 -7541.3214 -7541.3214 253.01376 253.01376 123353.27 123353.27 202.09272 202.09272 8000 -7408.0293 -7408.0293 -7537.417 -7537.417 250.30925 250.30925 123503.45 123503.45 -202.19156 -202.19156 Loop time of 22.1305 on 1 procs for 1000 steps with 4000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.187 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10642 | 0.10642 | 0.10642 | 0.0 | 0.48 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.36329 | 0.36329 | 0.36329 | 0.0 | 1.64 Other | | 0.02761 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 559740 ave 559740 max 559740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559740 Ave neighs/atom = 139.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.402322748367, Press = -4.21294146128795 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7408.0293 -7408.0293 -7537.417 -7537.417 250.30925 250.30925 123503.45 123503.45 -202.19156 -202.19156 9000 -7409.9486 -7409.9486 -7539.3109 -7539.3109 250.26015 250.26015 123457.54 123457.54 -99.312101 -99.312101 Loop time of 19.4604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.386 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.996 | 18.996 | 18.996 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10704 | 0.10704 | 0.10704 | 0.0 | 0.55 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.30107 | 0.30107 | 0.30107 | 0.0 | 1.55 Other | | 0.05638 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 559638 ave 559638 max 559638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559638 Ave neighs/atom = 139.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.347823422816, Press = -4.95888469970232 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7409.9486 -7409.9486 -7539.3109 -7539.3109 250.26015 250.26015 123457.54 123457.54 -99.312101 -99.312101 10000 -7408.4932 -7408.4932 -7539.1978 -7539.1978 252.85686 252.85686 123425.31 123425.31 19.228787 19.228787 Loop time of 19.593 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.442 hours/ns, 51.039 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.117 | 19.117 | 19.117 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10847 | 0.10847 | 0.10847 | 0.0 | 0.55 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.32701 | 0.32701 | 0.32701 | 0.0 | 1.67 Other | | 0.04009 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 559628 ave 559628 max 559628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559628 Ave neighs/atom = 139.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.235613803948, Press = -2.74499481608561 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7408.4932 -7408.4932 -7539.1978 -7539.1978 252.85686 252.85686 123425.31 123425.31 19.228787 19.228787 11000 -7405.0757 -7405.0757 -7538.6314 -7538.6314 258.3725 258.3725 123406.25 123406.25 127.33671 127.33671 Loop time of 20.027 on 1 procs for 1000 steps with 4000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.933 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.571 | 19.571 | 19.571 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11444 | 0.11444 | 0.11444 | 0.0 | 0.57 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30981 | 0.30981 | 0.30981 | 0.0 | 1.55 Other | | 0.03184 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 559686 ave 559686 max 559686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559686 Ave neighs/atom = 139.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.263415535871, Press = -4.09575701468136 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7405.0757 -7405.0757 -7538.6314 -7538.6314 258.3725 258.3725 123406.25 123406.25 127.33671 127.33671 12000 -7410.9553 -7410.9553 -7540.7687 -7540.7687 251.13277 251.13277 123236.13 123236.13 601.27201 601.27201 Loop time of 19.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 4.428 ns/day, 5.420 hours/ns, 51.249 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.084 | 19.084 | 19.084 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097836 | 0.097836 | 0.097836 | 0.0 | 0.50 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.30295 | 0.30295 | 0.30295 | 0.0 | 1.55 Other | | 0.02732 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 559730 ave 559730 max 559730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559730 Ave neighs/atom = 139.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.22415516068, Press = -0.682739676770148 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7410.9553 -7410.9553 -7540.7687 -7540.7687 251.13277 251.13277 123236.13 123236.13 601.27201 601.27201 13000 -7406.5959 -7406.5959 -7538.7261 -7538.7261 255.6147 255.6147 123549.24 123549.24 -361.07384 -361.07384 Loop time of 18.3319 on 1 procs for 1000 steps with 4000 atoms Performance: 4.713 ns/day, 5.092 hours/ns, 54.550 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.895 | 17.895 | 17.895 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097561 | 0.097561 | 0.097561 | 0.0 | 0.53 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31235 | 0.31235 | 0.31235 | 0.0 | 1.70 Other | | 0.02711 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 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: 559874 ave 559874 max 559874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559874 Ave neighs/atom = 139.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.222488227931, Press = -0.2044114298242 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7406.5959 -7406.5959 -7538.7261 -7538.7261 255.6147 255.6147 123549.24 123549.24 -361.07384 -361.07384 14000 -7408.359 -7408.359 -7539.7974 -7539.7974 254.27643 254.27643 123563.02 123563.02 -451.75621 -451.75621 Loop time of 21.8206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.960 ns/day, 6.061 hours/ns, 45.828 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.383 | 21.383 | 21.383 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085431 | 0.085431 | 0.085431 | 0.0 | 0.39 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32452 | 0.32452 | 0.32452 | 0.0 | 1.49 Other | | 0.02739 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 559662 ave 559662 max 559662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559662 Ave neighs/atom = 139.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.372237226684, Press = -2.24329641079659 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7408.359 -7408.359 -7539.7974 -7539.7974 254.27643 254.27643 123563.02 123563.02 -451.75621 -451.75621 15000 -7411.1715 -7411.1715 -7541.6447 -7541.6447 252.40923 252.40923 123360.41 123360.41 149.07787 149.07787 Loop time of 22.3527 on 1 procs for 1000 steps with 4000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.983 | 21.983 | 21.983 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087486 | 0.087486 | 0.087486 | 0.0 | 0.39 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.24173 | 0.24173 | 0.24173 | 0.0 | 1.08 Other | | 0.04043 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 559700 ave 559700 max 559700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559700 Ave neighs/atom = 139.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.361686386346, Press = -1.95075317363446 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7411.1715 -7411.1715 -7541.6447 -7541.6447 252.40923 252.40923 123360.41 123360.41 149.07787 149.07787 16000 -7407.873 -7407.873 -7538.8353 -7538.8353 253.35556 253.35556 123379.66 123379.66 186.5766 186.5766 Loop time of 21.7283 on 1 procs for 1000 steps with 4000 atoms Performance: 3.976 ns/day, 6.036 hours/ns, 46.023 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.285 | 21.285 | 21.285 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095813 | 0.095813 | 0.095813 | 0.0 | 0.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31993 | 0.31993 | 0.31993 | 0.0 | 1.47 Other | | 0.02772 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 559744 ave 559744 max 559744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559744 Ave neighs/atom = 139.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.370230956095, Press = -1.09375834413831 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7407.873 -7407.873 -7538.8353 -7538.8353 253.35556 253.35556 123379.66 123379.66 186.5766 186.5766 17000 -7409.1727 -7409.1727 -7539.3718 -7539.3718 251.87899 251.87899 123474.11 123474.11 -157.18702 -157.18702 Loop time of 17.6177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.761 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.248 | 17.248 | 17.248 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073453 | 0.073453 | 0.073453 | 0.0 | 0.42 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.2557 | 0.2557 | 0.2557 | 0.0 | 1.45 Other | | 0.0404 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 559812 ave 559812 max 559812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559812 Ave neighs/atom = 139.953 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.312935968536, Press = -0.792117645786711 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7409.1727 -7409.1727 -7539.3718 -7539.3718 251.87899 251.87899 123474.11 123474.11 -157.18702 -157.18702 18000 -7406.6469 -7406.6469 -7539.8483 -7539.8483 257.68724 257.68724 123500.33 123500.33 -232.14808 -232.14808 Loop time of 17.0976 on 1 procs for 1000 steps with 4000 atoms Performance: 5.053 ns/day, 4.749 hours/ns, 58.488 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.718 | 16.718 | 16.718 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081955 | 0.081955 | 0.081955 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.27096 | 0.27096 | 0.27096 | 0.0 | 1.58 Other | | 0.02693 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 559702 ave 559702 max 559702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559702 Ave neighs/atom = 139.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.307668190795, Press = -2.45160234695141 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7406.6469 -7406.6469 -7539.8483 -7539.8483 257.68724 257.68724 123500.33 123500.33 -232.14808 -232.14808 19000 -7410.0255 -7410.0255 -7537.7359 -7537.7359 247.06455 247.06455 123202.41 123202.41 784.30567 784.30567 Loop time of 19.2586 on 1 procs for 1000 steps with 4000 atoms Performance: 4.486 ns/day, 5.350 hours/ns, 51.925 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.58 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3001 | 0.3001 | 0.3001 | 0.0 | 1.56 Other | | 0.04072 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 559680 ave 559680 max 559680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559680 Ave neighs/atom = 139.92 Neighbor list builds = 0 Dangerous bu = 0 flag: Temp = 313.522126359725, Press = -0.785293410960515 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7343.3961 -7343.3961 -7509.5184 -7509.5184 321.37485 321.37485 123847.32 123847.32 -37.521633 -37.521633 20000 -7341.8794 -7341.8794 -7504.6675 -7504.6675 314.92457 314.92457 123969.29 123969.29 -305.33081 -305.33081 Loop time of 18.425 on 1 procs for 1000 steps with 4000 atoms Performance: 4.689 ns/day, 5.118 hours/ns, 54.274 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.016 | 18.016 | 18.016 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085679 | 0.085679 | 0.085679 | 0.0 | 0.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29638 | 0.29638 | 0.29638 | 0.0 | 1.61 Other | | 0.02719 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 559420 ave 559420 max 559420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559420 Ave neighs/atom = 139.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443603974243, Press = 1.22323130184553 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7341.8794 -7341.8794 -7504.6675 -7504.6675 314.92457 314.92457 123969.29 123969.29 -305.33081 -305.33081 21000 -7344.1299 -7344.1299 -7506.7176 -7506.7176 314.53696 314.53696 123646.68 123646.68 682.02765 682.02765 Loop time of 21.4709 on 1 procs for 1000 steps with 4000 atoms Performance: 4.024 ns/day, 5.964 hours/ns, 46.575 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 | 21.052 | 21.052 | 21.052 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073236 | 0.073236 | 0.073236 | 0.0 | 0.34 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.31726 | 0.31726 | 0.31726 | 0.0 | 1.48 Other | | 0.02805 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 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: 559390 ave 559390 max 559390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559390 Ave neighs/atom = 139.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458528552371, Press = 0.382930204397196 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7344.1299 -7344.1299 -7506.7176 -7506.7176 314.53696 314.53696 123646.68 123646.68 682.02765 682.02765 22000 -7348.0754 -7348.0754 -7509.3993 -7509.3993 312.09197 312.09197 123893.92 123893.92 -232.01565 -232.01565 Loop time of 19.1663 on 1 procs for 1000 steps with 4000 atoms Performance: 4.508 ns/day, 5.324 hours/ours/ns, 53.090 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.428 | 18.428 | 18.428 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088221 | 0.088221 | 0.088221 | 0.0 | 0.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29214 | 0.29214 | 0.29214 | 0.0 | 1.55 Other | | 0.02747 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 559810 ave 559810 max 559810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559810 Ave neighs/atom = 139.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.244714722722, Press = -1.26003533585901 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7407.6963 -7407.6963 -7540.6666 -7540.6666 257.24007 257.24007 123539.6 123539.6 -398.08639 -398.08639 23000 -7411.9292 -7411.9292 -7538.8383 -7538.8383 245.51426 245.51426 123313.97 123313.97 362.90678 362.90678 Loop time of 17.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.971 ns/day, 4.828 hours/ns, 57.536 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073728 | 0.073728 | 0.073728 | 0.0 | 0.42 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.24617 | 0.24617 | 0.24617 | 0.0 | 1.42 Other | | 0.02711 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 559670 ave 559670 max 559670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559670 Ave neighs/atom = 139.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.265773598114, Press = -1.7435813726124 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7411.9292 -7411.9292 -7538.8383 -7538.8383 245.51426 245.51426 123313.97 123313.97 362.90678 362.90678 24000 -7411.108 -7411.108 -7541.17 -7541.17 251.61369 251.61369 123260.72 123260.72 503.14123 503.14123 Loop time of 18.7902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.598 ns/day, 5.219 hours/ns, 53.219 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.366 | 18.366 | 18.366 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097854 | 0.097854 | 0.097854 | 0.0 | 0.52 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29874 | 0.29874 | 0.29874 | 0.0 | 1.59 Other | | 0.02775 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559790 ave 559790 max 559790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559790 Ave neighs/atom = 139.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.276165798029, Press = -0.420886807693379 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7411.108 -7411.108 -7541.17 -7541.17 251.61369 251.61369 123260.72 123260.72 503.14123 503.14123 25000 -7407.7496 -7407.7496 -7539.8118 -7539.8118 255.48337 255.48337 123461.31 123461.31 -111.61645 -111.61645 Loop time of 19.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.106 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.485 | 19.485 | 19.485 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.52 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.3236 | 0.3236 | 0.3236 | 0.0 | 1.62 Other | | 0.0449 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 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: 559794 ave 559794 max 559794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559794 Ave neighs/atom = 139.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.28815428314, Press = -0.656834100749159 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7407.7496 -7407.7496 -7539.8118 -7539.8118 255.48337 255.48337 123461.31 123461.31 -111.61645 -111.61645 26000 -7405.9523 -7405.9523 -7536.7424 -7536.7424 253.0222 253.0222 123392.89 123392.89 220.29206 220.29206 Loop time of 18.843 on 1 procs for 1000 steps with 4000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.070 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073038 | 0.073038 | 0.073038 | 0.0 | 0.39 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.26254 | 0.26254 | 0.26254 | 0.0 | 1.39 Other | | 0.02775 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 559670 ave 559670 max 559670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559670 Ave neighs/atom = 139.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.36865766269, Press = -0.566495547556288 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7405.9523 -7405.9523 -7536.7424 -7536.7424 253.0222 253.0222 123392.89 123392.89 220.29206 220.29206 27000 -7408.5525 -7408.5525 -7539.5148 -7539.5148 253.35545 253.35545 123514.02 123514.02 -284.90793 -284.90793 Loop time of 18.5987 on 1 procs for 1000 steps with 4000 atoms Performance: 4.645 ns/day, 5.166 hours/ns, 53.767 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13179 | 0.13179 | 0.13179 | 0.0 | 0.71 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27235 | 0.27235 | 0.27235 | 0.0 | 1.46 Other | | 0.04318 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 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: 559712 ave 559712 max 559712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559712 Ave neighs/atom = 139.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.390060048506, Press = -0.319396195696837 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7408.5525 -7408.5525 -7539.5148 -7539.5148 253.35545 253.35545 123514.02 123514.02 -284.90793 -284.90793 28000 -7409.0325 -7409.0325 -7539.8825 -7539.8825 253.13805 253.13805 123562.38 123562.38 -445.65214 -445.65214 Loop time of 16.0865 on 1 procs for 1000 steps with 4000 atoms Performance: 5.371 ns/day, 4.468 hours/ns, 62.164 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.727 | 15.727 | 15.727 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072235 | 0.072235 | 0.072235 | 0.0 | 0.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.24724 | 0.24724 | 0.24724 | 0.0 | 1.54 Other | | 0.04027 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 559626 ave 559626 max 559626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559626 Ave neighs/atom = 139.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.368858100303, Press = -1.53574626617436 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7409.0325 -7409.0325 -7539.8825 -7539.8825 253.13805 253.13805 123562.38 123562.38 -445.65214 -445.65214 29000 -7409.33 -7409.33 -7540.7703 -7540.7703 254.28031 254.28031 123238.94 123238.94 598.94519 598.94519 Loop time of 17.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 5.037 ns/day, 4.764 hours/ns, 58.302 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073383 | 0.073383 | 0.073383 | 0.0 | 0.43 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.23749 | 0.23749 | 0.23749 | 0.0 | 1.38 Other | | 0.02884 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 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: 559624 ave 559624 max 559624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559624 Ave neighs/atom = 139.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.320814850931, Press = -1.01379724163778 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7409.33 -7409.33 -7540.7703 -7540.7703 254.28031 254.28031 123238.94 123238.94 598.94519 598.94519 30000 -7406.3471 -7406.3471 -7539.7665 -7539.7665 258.10886 258.10886 123327.46 123327.46 363.15897 363.15897 Loop time of 18.7346 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.377 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.287 | 18.287 | 18.287 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.69 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2916 | 0.2916 | 0.2916 | 0.0 | 1.56 Other | | 0.02702 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 559828 ave 559828 max 559828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559828 Ave neighs/atom = 139.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401130376806, Press = -0.474671601954582 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7406.3471 -7406.3471 -7539.7665 -7539.7665 258.10886 258.10886 123327.46 123327.46 363.15897 363.15897 31000 -7408.7904 -7408.7904 -7540.2263 -7540.2263 254.27172 254.27172 123400.83 123400.83 70.306041 70.306041 Loop time of 16.6414 on 1 procs for 1000 steps with 4000 atoms Performance: 5.192 ns/day, 4.623 hours/ns, 60.091 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.3 | 16.3 | 16.3 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072551 | 0.072551 | 0.072551 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24067 | 0.24067 | 0.24067 | 0.0 | 1.45 Other | | 0.02804 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 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: 559798 ave 559798 max 559798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559798 Ave neighs/atom = 139.95 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.426013925647, Press = 0.201674774845263 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rankemory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7345.7549 -7345.7549 -7506.4345 -7506.4345 310.84563 310.84563 124037.18 124037.18 -608.94784 -608.94784 32000 -7341.9409 -7341.9409 -7507.0338 -7507.0338 319.38344 319.38344 123829.76 123829.76 79.353186 79.353186 Loop time of 19.8965 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.260 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.492 | 19.492 | 19.492 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070676 | 0.070676 | 0.070676 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29442 | 0.29442 | 0.29442 | 0.0 | 1.48 Other | | 0.03954 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 559230 ave 559230 max 559230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559230 Ave neighs/atom = 139.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458289014303, Press = 0.57617633459823 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7341.9409 -7341.9409 -7507.0338 -7507.0338 319.38344 319.38344 123829.76 123829.76 79.353186 79.353186 33000 -7346.9053 -7346.9053 -7506.2951 -7506.2951 308.3503 308.3503 123733.19 123733.19 388.35399 388.35399 Loop time of 17.8262 on 1 procs for 1000 steps with 4000 atoms Performance: 4.847 ns/day, 4.952 hours/ns, 56.097 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.456 | 17.456 | 17.456 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073555 | 0.073555 | 0.073555 | 0.0 | 0.41 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26847 | 0.26847 | 0.26847 | 0.0 | 1.51 Other | | 0.02784 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 559498 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45402848662, Press = -0.351171139942744 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7346.9053 -7346.9053 -7506.2951 -7506.2951 308.3503 308.3503 123733.19 123733.19 388.35399 388.35399 34000 -7341.8564 -7341.8564 -7503.8969 -7503.8969 313.47844 313.47844 124010.88 124010.88 -420.14835 -420.14835 Loop time of 16.8701 on 1 procs for 1000 steps with 4000 atoms Performance: 5.121 ns/day, 4.686 hours/ns, 59.276 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.519 | 16.519 | 16.519 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072825 | 0.072825 | 0.072825 | 0.0 | 0.43 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.25074 | 0.25074 | 0.25074 | 0.0 | 1.49 Other | | 0.02743 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 559620 ave 559620 max 559620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559620 Ave neighs/atom = 139.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.481255015096, Press = -0.432833318129983 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7341.8564 -7341.8564 -7503.8969 -7503.8969 313.47844 313.47844 124010.88 124010.88 -420.14835 -420.14835 35000 -7347.095 -7347.095 -7511.2911 -7511.2911 317.64841 317.64841 123855.44 123855.44 -143.22586 -143.22586 Loop time of 20.1621 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.598 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.713 | 19.713 | 19.713 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11391 | 0.11391 | 0.11391 | 0.0 | 0.56 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30714 | 0.30714 | 0.30714 | 0.0 | 1.52 Other | | 0.02761 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8135 ave 8135 max 8135 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: 559302 ave 559302 max 559302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559302 Ave neighs/atom = 139.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468587754048, Press = 0.672990349635171 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7347.095 -7347.095 -7511.2911 -7511.2911 317.64841 317.64841 123855.44 123855.44 -143.22586 -143.22586 36000 -7342.9286 -7342.9286 -7505.7112 -7505.7112 314.91396 314.91396 123773.46 123773.46 311.40281 311.40281 Loop time of 18.361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.706 ns/day, 5.100 hours/ns, 54.463 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074023 | 0.074023 | 0.074023 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27599 | 0.27599 | 0.27599 | 0.0 | 1.50 Other | | 0.02772 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 559448 ave 559448 max 559448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559448 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.454055408282, Press = -0.246175972613089 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7342.9286 -7342.9286 -7505.7112 -7505.7112 314.91396 314.91396 123773.46 123773.46 311.40281 311.40281 37000 -7343.9071 -7343.9071 -7505.7034 -7505.7034 313.00591 313.00591 124104.42 124104.42 -788.02872 -788.02872 Loop time of 19.0028 on 1 procs for 1000 steps with 4000 atoms Performance: 4.547 ns/day, 5.279 hours/ns, 52.624 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.596 | 18.596 | 18.596 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084467 | 0.084467 | 0.084467 | 0.0 | 0.44 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29428 | 0.29428 | 0.29428 | 0.0 | 1.55 Other | | 0.02773 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8162 ave 8162 max 8162 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: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40817423362, Press = -0.286276382876638 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7343.9071 -7343.9071 -7505.7034 -7505.7034 313.00591 313.00591 124104.42 124104.42 -788.02872 -788.02872 38000 -7340.931 -7340.931 -7504.6184 -7504.6184 316.66443 316.66443 123787.91 123787.91 310.26601 310.26601 Loop time of 16.637 on 1 procs for 1000 steps with 4000 atoms Performance: 5.193 ns/day, 4.621 hours/ns, 60.107 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075492 | 0.075492 | 0.075492 | 0.0 | 0.45 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.24084 | 0.24084 | 0.24084 | 0.0 | 1.45 Other | | 0.02717 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8139 ave 8139 max 8139 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: 559244 ave 559244 max 559244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559244 Ave neighs/atom = 139.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432386793284, Press = 0.971534562270255 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7340.931 -7340.931 -7504.6184 -7504.6184 316.66443 316.66443 123787.91 123787.91 310.26601 310.26601 39000 -7346.3336 -7346.3336 -7508.8303 -7508.8303 314.36086 314.36086 123737.79 123737.79 304.01461 304.01461 Loop time of 19.6767 on 1 procs for 1000 steps with 4000 atoms Performance: 4.391 ns/day, 5.466 hours/ns, 50.821 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.271 | 19.271 | 19.271 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086393 | 0.086393 | 0.086393 | 0.0 | 0.44 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.29223 | 0.29223 | 0.29223 | 0.0 | 1.49 Other | | 0.02699 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 559612 ave 559612 max 559612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559612 Ave neighs/atom = 139.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.465932540957, Press = -0.300411533910021 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7346.3336 -7346.3336 -7508.8303 -7508.8303 314.36086 314.36086 123737.79 123737.79 304.01461 304.01461 40000 -7348.6875 -7348.6875 -7508.6651 -7508.6651 309.48734 309.48734 123956.1 123956.1 -425.0606 -425.0606 Loop time of 15.7992 on 1 procs for 1000 steps with 4000 atoms Performance: 5.469 ns/day, 4.389 hours/ns, 63.294 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.464 | 15.464 | 15.464 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072587 | 0.072587 | 0.072587 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.23464 | 0.23464 | 0.23464 | 0.0 | 1.49 Other | | 0.02751 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 559522 ave 559522 max 559522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559522 Ave neighs/atom = 139.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421085132701, Press = -0.107415728098136 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7348.6875 -7348.6875 -7508.6651 -7508.6651 309.48734 309.48734 123956.1 123956.1 -425.0606 -425.0606 41000 -7339.4067 -7339.4067 -7503.6724 -7503.6724 317.78319 317.78319 123860.34 123860.34 97.86211 97.86211 Loop time of 15.8806 on 1 procs for 1000 steps with 4000 atoms Performance: 5.441 ns/day, 4.411 hours/ns, 62.970 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.544 | 15.544 | 15.544 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072196 | 0.072196 | 0.072196 | 0.0 | 0.45 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23757 | 0.23757 | 0.23757 | 0.0 | 1.50 Other | | 0.02711 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433219413886, Press = 0.111241044815095 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7339.4067 -7339.4067 -7503.6724 -7503.6724 317.78319 317.78319 123860.34 123860.34 97.86211 97.86211 42000 -7345.3239 -7345.3239 -7506.1538 -7506.1538 311.13625 311.13625 123903.19 123903.19 -148.61663 -148.61663 Loop time of 15.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 5.422 ns/day, 4.427 hours/ns, 62.752 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071755 | 0.071755 | 0.071755 | 0.0 | 0.45 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.2373 | 0.2373 | 0.2373 | 0.0 | 1.49 Other | | 0.02742 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 559502 ave 559502 max 559502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559502 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455112702183, Press = -0.35658408010405 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7345.3239 -7345.3239 -7506.1538 -7506.1538 311.13625 311.13625 123903.19 123903.19 -148.61663 -148.61663 43000 -7345.7351 -7345.7351 -7507.8297 -7507.8297 313.58301 313.58301 123906.94 123906.94 -213.18622 -213.18622 Loop time of 16.6396 on 1 procs for 1000 steps with 4000 atoms Performance: 5.192 ns/day, 4.622 hours/ns, 60.098 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.289 | 16.289 | 16.289 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07279 | 0.07279 | 0.07279 | 0.0 | 0.44 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.24971 | 0.24971 | 0.24971 | 0.0 | 1.50 Other | | 0.0276 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 559498 ave 559498 max 559498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559498 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488781252372, Press = 0.735711667457731 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7345.7351 -7345.7351 -7507.8297 -7507.8297 313.58301 313.58301 123906.94 123906.94 -213.18622 -213.18622 44000 -7343.7326 -7343.7326 -7504.442 -7504.442 310.90324 310.90324 123674.54 123674.54 659.06379 659.06379 Loop time of 15.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.391 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 | 14.949 | 14.949 | 14.949 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08419 | 0.08419 | 0.08419 | 0.0 | 0.55 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23287 | 0.23287 | 0.23287 | 0.0 | 1.52 Other | | 0.02677 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 559392 ave 559392 max 559392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559392 Ave neighs/atom = 139.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486028477915, Press = 0.109551298187131 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7343.7326 -7343.7326 -7504.442 -7504.442 310.90324 310.90324 123674.54 123674.54 659.06379 659.06379 45000 -7348.0397 -7348.0397 -7507.2183 -7507.2183 307.94175 307.94175 123935.76 123935.76 -323.85258 -323.85258 Loop time of 18.4217 on 1 procs for 1000 steps with 4000 atoms Performance: 4.690 ns/day, 5.117 hours/ns, 54.284 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.039 | 18.039 | 18.039 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086436 | 0.086436 | 0.086436 | 0.0 | 0.47 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.26758 | 0.26758 | 0.26758 | 0.0 | 1.45 Other | | 0.02832 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 559596 ave 559596 max 559596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559596 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.51301080336, Press = -0.484889459558096 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7348.0397 -7348.0397 -7507.2183 -7507.2183 307.94175 307.94175 123935.76 123935.76 -323.85258 -323.85258 46000 -7343.0325 -7343.0325 -7504.9968 -7504.9968 313.33081 313.33081 123913.33 123913.33 -136.54128 -136.54128 Loop time of 15.5825 on 1 procs for 1000 steps with 4000 atoms Performance: 5.545 ns/day, 4.328 hours/ns, 64.175 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.24 | 15.24 | 15.24 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084124 | 0.084124 | 0.084124 | 0.0 | 0.54 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23151 | 0.23151 | 0.23151 | 0.0 | 1.49 Other | | 0.02712 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 559332 ave 559332 max 559332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559332 Ave neighs/atom = 139.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.480022535865, Press = 0.0821862343851292 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7343.0325 -7343.0325 -7504.9968 -7504.9968 313.33081 313.33081 123913.33 123913.33 -136.54128 -136.54128 47000 -7346.0721 -7346.0721 -7508.6085 -7508.6085 314.43769 314.43769 123729.75 123729.75 355.97718 355.97718 Loop time of 15.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.465 ns/day, 4.392 hours/ns, 63.252 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071603 | 0.071603 | 0.071603 | 0.0 | 0.45 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.23495 | 0.23495 | 0.23495 | 0.0 | 1.49 Other | | 0.02742 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 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: 559408 ave 559408 max 559408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559408 Ave neighs/atom = 139.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45337048182, Press = -0.0167803897425063 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7346.0721 -7346.0721 -7508.6085 -7508.6085 314.43769 314.43769 123729.75 123729.75 355.97718 355.97718 48000 -7344.6803 -7344.6803 -7504.2938 -7504.2938 308.78308 308.78308 123988.97 123988.97 -380.84893 -380.84893 Loop time of 20.0462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.310 ns/day, 5.568 hours/ns, 49.885 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.567 | 19.567 | 19.567 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085234 | 0.085234 | 0.085234 | 0.0 | 0.43 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 1.71 Other | | 0.05079 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 559556 ave 559556 max 559556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559556 Ave neighs/atom = 139.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423592383569, Press = -0.390585949763766 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7344.6803 -7344.6803 -7504.2938 -7504.2938 308.78308 308.78308 123988.97 123988.97 -380.84893 -380.84893 49000 -7345.7942 -7345.7942 -7507.5813 -7507.5813 312.98801 312.98801 124008.73 124008.73 -543.56494 -543.56494 Loop time of 15.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 5.457 ns/day, 4.398 hours/ns, 63.157 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072868 | 0.072868 | 0.072868 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24093 | 0.24093 | 0.24093 | 0.0 | 1.52 Other | | 0.02778 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 559328 ave 559328 max 559328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559328 Ave neighs/atom = 139.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393147847427, Press = 0.196150470278677 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7345.7942 -7345.7942 -7507.5813 -7507.5813 312.98801 312.98801 124008.73 124008.73 -543.56494 -543.56494 50000 -7347.2205 -7347.2205 -7507.7294 -7507.7294 310.51551 310.51551 123733.26 123733.26 348.42249 348.42249 Loop time of 16.0994 on 1 procs for 1000 steps with 4000 atoms Performance: 5.367 ns/day, 4.472 hours/ns, 62.114 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08477 | 0.08477 | 0.08477 | 0.0 | 0.53 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24809 | 0.24809 | 0.24809 | 0.0 | 1.54 Other | | 0.02722 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 559286 ave 559286 max 559286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559286 Ave neighs/atom = 139.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364269924119, Press = 0.303376363231117 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7347.2205 -7347.2205 -7507.7294 -7507.7294 310.51551 310.51551 123733.26 123733.26 348.42249 348.42249 51000 -7344.6998 -7344.6998 -7506.1163 -7506.1163 312.27124 312.27124 123823.84 123823.84 123.08972 123.08972 Loop time of 15.4885 on 1 procs for 1000 steps with 4000 atoms Performance: 5.578 ns/day, 4.302 hours/ns, 64.564 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071084 | 0.071084 | 0.071084 | 0.0 | 0.46 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23272 | 0.23272 | 0.23272 | 0.0 | 1.50 Other | | 0.02698 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559672 ave 559672 max 559672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559672 Ave neighs/atom = 139.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360595712656, Press = -0.136890306732049 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7344.6998 -7344.6998 -7506.1163 -7506.1163 312.27124 312.27124 123823.84 123823.84 123.08972 123.08972 52000 -7347.3268 -7347.3268 -7508.6887 -7508.6887 312.16559 312.16559 123863.66 123863.66 -117.87077 -117.87077 Loop time of 15.4437 on 1 procs for 1000 steps with 4000 atoms Performance: 5.595 ns/day, 4.290 hours/ns, 64.751 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071333 | 0.071333 | 0.071333 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23344 | 0.23344 | 0.23344 | 0.0 | 1.51 Other | | 0.02796 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 559566 ave 559566 max 559566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559566 Ave neighs/atom = 139.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350587523424, Press = -0.0096190841206971 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7347.3268 -7347.3268 -7508.6887 -7508.6887 312.16559 312.16559 123863.66 123863.66 -117.87077 -117.87077 53000 -7344.957 -7344.957 -7503.3517 -7503.3517 306.42536 306.42536 123971.87 123971.87 -309.42065 -309.42065 Loop time of 15.2045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.683 ns/day, 4.223 hours/ns, 65.770 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.876 | 14.876 | 14.876 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070598 | 0.070598 | 0.070598 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23114 | 0.23114 | 0.23114 | 0.0 | 1.52 Other | | 0.0267 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 559820 ave 559820 max 559820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559820 Ave neighs/atom = 139.955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528979694393, Press = -0.357503426093037 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7367.2049 -7367.2049 -7517.2374 -7517.2374 290.24807 290.24807 123471.33 123471.33 789.56945 789.56945 54000 -7367.7688 -7367.7688 -7517.715 -7517.715 290.08113 290.08113 123685.74 123685.74 67.217565 67.217565 Loop time of 16.194 on 1 procs for 1000 steps with 4000 atoms Performance: 5.335 ns/day, 4.498 hours/ns, 61.751 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.85 | 15.85 | 15.85 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076099 | 0.076099 | 0.076099 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2399 | 0.2399 | 0.2399 | 0.0 | 1.48 Other | | 0.02771 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 559720 ave 559720 max 559720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559720 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.534999288718, Press = -0.375273786351732 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7367.7688 -7367.7688 -7517.715 -7517.715 290.08113 290.08113 123685.74 123685.74 67.217565 67.217565 55000 -7369.4651 -7369.4651 -7518.4374 -7518.4374 288.19694 288.19694 123677.5 123677.5 60.813086 60.813086 Loop time of 15.6197 on 1 procs for 1000 steps with 4000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.022 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.285 | 15.285 | 15.285 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071874 | 0.071874 | 0.071874 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23561 | 0.23561 | 0.23561 | 0.0 | 1.51 Other | | 0.02731 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 559616 ave 559616 max 559616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559616 Ave neighs/atom = 139.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.528268596874, Press = -0.177301372105319 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7369.4651 -7369.4651 -7518.4374 -7518.4374 288.19694 288.19694 123677.5 123677.5 60.813086 60.813086 56000 -7362.3238 -7362.3238 -7519.2349 -7519.2349 303.55521 303.55521 123696.05 123696.05 50.962452 50.962452 Loop time of 15.5044 on 1 procs for 1000 steps with 4000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.169 | 15.169 | 15.169 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072668 | 0.072668 | 0.072668 | 0.0 | 0.47 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.00 Modify | 0.23537 | 0.23537 | 0.23537 | 0.0 | 1.52 Other | | 0.02704 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 559492 ave 559492 max 559492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559492 Ave neighs/atom = 139.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.561076536777, Press = -0.184373505955705 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7362.3238 -7362.3238 -7519.2349 -7519.2349 303.55521 303.55521 123696.05 123696.05 50.962452 50.962452 57000 -7366.2339 -7366.2339 -7517.8485 -7517.8485 293.30877 293.30877 123767.58 123767.58 -188.61773 -188.61773 Loop time of 15.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.308 hours/ns, 64.486 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072354 | 0.072354 | 0.072354 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2353 | 0.2353 | 0.2353 | 0.0 | 1.52 Other | | 0.02793 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 559532 ave 559532 max 559532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559532 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.567077175754, Press = -0.361591618269044 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7366.2339 -7366.2339 -7517.8485 -7517.8485 293.30877 293.30877 123767.58 123767.58 -188.61773 -188.61773 58000 -7370.1972 -7370.1972 -7519.2289 -7519.2289 288.31198 288.31198 123755.15 123755.15 -230.2611 -230.2611 Loop time of 15.8468 on 1 procs for 1000 steps with 4000 atoms Performance: 5.452 ns/day, 4.402 hours/ns, 63.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07304 | 0.07304 | 0.07304 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23905 | 0.23905 | 0.23905 | 0.0 | 1.51 Other | | 0.02747 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 559468 ave 559468 max 559468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559468 Ave neighs/atom = 139.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.585233039811, Press = -0.196811515084784 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7370.1972 -7370.1972 -7519.2289 -7519.2289 288.31198 288.31198 123755.15 123755.15 -230.2611 -230.2611 59000 -7365.4256 -7365.4256 -7517.3248 -7517.3248 293.85919 293.85919 123732.38 123732.38 -60.667725 -60.667725 Loop time of 15.143 on 1 procs for 1000 steps with 4000 atoms Performance: 5.706 ns/day, 4.206 hours/ns, 66.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070288 | 0.070288 | 0.070288 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2313 | 0.2313 | 0.2313 | 0.0 | 1.53 Other | | 0.0263 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 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: 559546 ave 559546 max 559546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559546 Ave neighs/atom = 139.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.571043038116, Press = -0.257571454503834 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7365.4256 -7365.4256 -7517.3248 -7517.3248 293.85919 293.85919 123732.38 123732.38 -60.667725 -60.667725 60000 -7359.8916 -7359.8916 -7515.9518 -7515.9518 301.90914 301.90914 123881.09 123881.09 -451.52213 -451.52213 Loop time of 15.7486 on 1 procs for 1000 steps with 4000 atoms Performance: 5.486 ns/day, 4.375 hours/ns, 63.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.41 | 15.41 | 15.41 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072969 | 0.072969 | 0.072969 | 0.0 | 0.46 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 1.51 Other | | 0.02772 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559606 ave 559606 max 559606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559606 Ave neighs/atom = 139.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.557522764824, Press = -0.402082517395515 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7359.8916 -7359.8916 -7515.9518 -7515.9518 301.90914 301.90914 123881.09 123881.09 -451.52213 -451.52213 61000 -7367.2254 -7367.2254 -7518.3483 -7518.3483 292.35757 292.35757 123948.22 123948.22 -799.92282 -799.92282 Loop time of 15.3344 on 1 procs for 1000 steps with 4000 atoms Performance: 5.634 ns/day, 4.260 hours/ns, 65.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071557 | 0.071557 | 0.071557 | 0.0 | 0.47 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.52 Other | | 0.0266 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.560058738436, Press = -0.141632147599602 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7367.2254 -7367.2254 -7518.3483 -7518.3483 292.35757 292.35757 123948.22 123948.22 -799.92282 -799.92282 62000 -7368.2559 -7368.2559 -7519.7257 -7519.7257 293.02864 293.02864 123732.38 123732.38 -147.66285 -147.66285 Loop time of 15.4657 on 1 procs for 1000 steps with 4000 atoms Performance: 5.587 ns/day, 4.296 hours/ns, 64.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.132 | 15.132 | 15.132 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072174 | 0.072174 | 0.072174 | 0.0 | 0.47 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23442 | 0.23442 | 0.23442 | 0.0 | 1.52 Other | | 0.02709 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 559480 ave 559480 max 559480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559480 Ave neighs/atom = 139.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.518061945964, Press = -0.0179170149038691 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7368.2559 -7368.2559 -7519.7257 -7519.7257 293.02864 293.02864 123732.38 123732.38 -147.66285 -147.66285 63000 -7364.1484 -7364.1484 -7515.6975 -7515.6975 293.18194 293.18194 123679.04 123679.04 179.46558 179.46558 Loop time of 15.2829 on 1 procs for 1000 steps with 4000 atoms Performance: 5.653 ns/day, 4.245 hours/ns, 65.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.952 | 14.952 | 14.952 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071553 | 0.071553 | 0.071553 | 0.0 | 0.47 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23229 | 0.23229 | 0.23229 | 0.0 | 1.52 Other | | 0.02681 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 559500 ave 559500 max 559500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559500 Ave neighs/atom = 139.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507385307901, Press = -0.147927064570425 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7364.1484 -7364.1484 -7515.6975 -7515.6975 293.18194 293.18194 123679.04 123679.04 179.46558 179.46558 64000 -7362.633 -7362.633 -7515.8342 -7515.8342 296.37802 296.37802 123510.26 123510.26 752.46332 752.46332 Loop time of 15.4913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.577 ns/day, 4.303 hours/ns, 64.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.156 | 15.156 | 15.156 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072987 | 0.072987 | 0.072987 | 0.0 | 0.47 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.23486 | 0.23486 | 0.23486 | 0.0 | 1.52 Other | | 0.0274 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 559564 ave 559564 max 559564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559564 Ave neighs/atom = 139.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.49614868674, Press = -0.251665036245879 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7362.633 -7362.633 -7515.8342 -7515.8342 296.37802 296.37802 123510.26 123510.26 752.46332 752.46332 65000 -7371.1617 -7371.1617 -7520.8138 -7520.8138 289.51218 289.51218 123628.97 123628.97 142.11705 142.11705 Loop time of 15.4451 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.745 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071808 | 0.071808 | 0.071808 | 0.0 | 0.46 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.23486 | 0.23486 | 0.23486 | 0.0 | 1.52 Other | | 0.0269 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 559694 ave 559694 max 559694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559694 Ave neighs/atom = 139.923 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458848221282, Press = -0.641158486770024 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7371.1617 -7371.1617 -7520.8138 -7520.8138 289.51218 289.51218 123628.97 123628.97 142.11705 142.11705 66000 -7365.1288 -7365.1288 -7517.6294 -7517.6294 295.02287 295.02287 123797.26 123797.26 -277.07704 -277.07704 Loop time of 15.4839 on 1 procs for 1000 steps with 4000 atoms Performance: 5.580 ns/day, 4.301 hours/ns, 64.583 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.149 | 15.149 | 15.149 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072183 | 0.072183 | 0.072183 | 0.0 | 0.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23534 | 0.23534 | 0.23534 | 0.0 | 1.52 Other | | 0.02714 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 559720 ave 559720 max 559720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559720 Ave neighs/atom = 139.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434545233302, Press = -0.295116825418519 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7365.1288 -7365.1288 -7517.6294 -7517.6294 295.02287 295.02287 123797.26 123797.26 -277.07704 -277.07704 67000 -7365.0656 -7365.0656 -7516.873 -7516.873 293.68162 293.68162 123791.47 123791.47 -250.72782 -250.72782 Loop time of 15.7029 on 1 procs for 1000 steps with 4000 atoms Performance: 5.502 ns/day, 4.362 hours/ns, 63.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.364 | 15.364 | 15.364 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073634 | 0.073634 | 0.073634 | 0.0 | 0.47 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.2378 | 0.2378 | 0.2378 | 0.0 | 1.51 Other | | 0.02746 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 559516 ave 559516 max 559516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559516 Ave neighs/atom = 139.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.449468369691, Press = -0.164269694950075 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7365.0656 -7365.0656 -7516.873 -7516.873 293.68162 293.68162 123791.47 123791.47 -250.72782 -250.72782 68000 -7367.9187 -7367.9187 -7518.7184 -7518.7184 291.73226 291.73226 123710.22 123710.22 -51.993538 -51.993538 Loop time of 15.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 5.479 ns/day, 4.380 hours/ns, 63.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.431 | 15.431 | 15.431 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07334 | 0.07334 | 0.07334 | 0.0 | 0.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23761 | 0.23761 | 0.23761 | 0.0 | 1.51 Other | | 0.02744 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 559510 ave 559510 max 559510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559510 Ave neighs/atom = 139.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.427727760065, Press = -0.0265216536113567 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7367.9187 -7367.9187 -7518.7184 -7518.7184 291.73226 291.73226 123710.22 123710.22 -51.993538 -51.993538 69000 -7365.9289 -7365.9289 -7516.6649 -7516.6649 291.60887 291.60887 123551.68 123551.68 550.71268 550.71268 Loop time of 15.4664 on 1 procs for 1000 steps with 4000 atoms Performance: 5.586 ns/day, 4.296 hours/ns, 64.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.13 | 15.13 | 15.13 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071825 | 0.071825 | 0.071825 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23763 | 0.23763 | 0.23763 | 0.0 | 1.54 Other | | 0.02679 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424920973806, Press = 0.245476645039916 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7365.9289 -7365.9289 -7516.6649 -7516.6649 291.60887 291.60887 123551.68 123551.68 550.71268 550.71268 70000 -7364.444 -7364.444 -7516.9376 -7516.9376 295.00915 295.00915 123517.9 123517.9 669.36539 669.36539 Loop time of 15.444 on 1 procs for 1000 steps with 4000 atoms Performance: 5.594 ns/day, 4.290 hours/ns, 64.750 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071789 | 0.071789 | 0.071789 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23423 | 0.23423 | 0.23423 | 0.0 | 1.52 Other | | 0.02712 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 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: 559784 ave 559784 max 559784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559784 Ave neighs/atom = 139.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418789794824, Press = -0.0529737472632547 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7364.444 -7364.444 -7516.9376 -7516.9376 295.00915 295.00915 123517.9 123517.9 669.36539 669.36539 71000 -7368.2116 -7368.2116 -7520.6858 -7520.6858 294.97165 294.97165 123586.63 123586.63 298.40278 298.40278 Loop time of 15.4532 on 1 procs for 1000 steps with 4000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.117 | 15.117 | 15.117 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071539 | 0.071539 | 0.071539 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23732 | 0.23732 | 0.23732 | 0.0 | 1.54 Other | | 0.02706 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 559712 ave 559712 max 559712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559712 Ave neighs/atom = 139.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414566279163, Press = -0.245576339500646 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7368.2116 -7368.2116 -7520.6858 -7520.6858 294.97165 294.97165 123586.63 123586.63 298.40278 298.40278 72000 -7365.9842 -7365.9842 -7516.4004 -7516.4004 290.9904 290.9904 123755.53 123755.53 -126.91421 -126.91421 Loop time of 15.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 5.690 ns/day, 4.218 hours/ns, 65.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.855 | 14.855 | 14.855 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071331 | 0.071331 | 0.071331 | 0.0 | 0.47 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23085 | 0.23085 | 0.23085 | 0.0 | 1.52 Other | | 0.02656 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 559680 ave 559680 max 559680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559680 Ave neighs/atom = 139.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416166969401, Press = -0.241403492469016 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7365.9842 -7365.9842 -7516.4004 -7516.4004 290.9904 290.9904 123755.53 123755.53 -126.91421 -126.91421 73000 -7368.5268 -7368.5268 -7519.5546 -7519.5546 292.17346 292.17346 123752.16 123752.16 -216.20298 -216.20298 Loop time of 15.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 5.572 ns/day, 4.307 hours/ns, 64.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.172 | 15.172 | 15.172 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072272 | 0.072272 | 0.072272 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23452 | 0.23452 | 0.23452 | 0.0 | 1.51 Other | | 0.02698 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8173 ave 8173 max 8173 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: 559472 ave 559472 max 559472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559472 Ave neighs/atom = 139.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425305093517, Press = -0.199785127712831 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7368.5268 -7368.5268 -7519.5546 -7519.5546 292.17346 292.17346 123752.16 123752.16 -216.20298 -216.20298 74000 -7361.2496 -7361.2496 -7515.3601 -7515.3601 298.13717 298.13717 123903.68 123903.68 -530.16994 -530.16994 Loop time of 15.2915 on 1 procs for 1000 steps with 4000 atoms Performance: 5.650 ns/day, 4.248 hours/ns, 65.396 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.962 | 14.962 | 14.962 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071205 | 0.071205 | 0.071205 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 1.52 Other | | 0.02679 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559518 ave 559518 max 559518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559518 Ave neighs/atom = 139.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.424811504222, Press = -0.121518791167103 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7361.2496 -7361.2496 -7515.3601 -7515.3601 298.13717 298.13717 123903.68 123903.68 -530.16994 -530.16994 75000 -7371.8939 -7371.8939 -7518.6565 -7518.6565 283.92211 283.92211 123809.38 123809.38 -400.74684 -400.74684 Loop time of 15.7384 on 1 procs for 1000 steps with 4000 atoms Performance: 5.490 ns/day, 4.372 hours/ns, 63.539 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.4 | 15.4 | 15.4 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072842 | 0.072842 | 0.072842 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23818 | 0.23818 | 0.23818 | 0.0 | 1.51 Other | | 0.02746 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 559364 ave 559364 max 559364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559364 Ave neighs/atom = 139.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.434405283603, Press = 0.0570699790660396 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7371.8939 -7371.8939 -7518.6565 -7518.6565 283.92211 283.92211 123809.38 123809.38 -400.74684 -400.74684 76000 -7362.9728 -7362.9728 -7518.8168 -7518.8168 301.49081 301.49081 123664.59 123664.59 145.86917 145.86917 Loop time of 15.374 on 1 procs for 1000 steps with 4000 atoms Performance: 5.620 ns/day, 4.271 hours/ns, 65.045 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.041 | 15.041 | 15.041 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071862 | 0.071862 | 0.071862 | 0.0 | 0.47 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23396 | 0.23396 | 0.23396 | 0.0 | 1.52 Other | | 0.02703 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 559444 ave 559444 max 559444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559444 Ave neighs/atom = 139.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.414932286671, Press = 0.100799437417068 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7362.9728 -7362.9728 -7518.8168 -7518.8168 301.49081 301.49081 123664.59 123664.59 145.86917 145.86917 77000 -7363.4107 -7363.4107 -7516.9639 -7516.9639 297.05906 297.05906 123740.05 123740.05 -64.530312 -64.530312 Loop time of 15.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 5.666 ns/day, 4.236 hours/ns, 65.580 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.919 | 14.919 | 14.919 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070961 | 0.070961 | 0.070961 | 0.0 | 0.47 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23167 | 0.23167 | 0.23167 | 0.0 | 1.52 Other | | 0.02665 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 559634 ave 559634 max 559634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559634 Ave neighs/atom = 139.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403127009627, Press = -0.0948587357586154 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7363.4107 -7363.4107 -7516.9639 -7516.9639 297.05906 297.05906 123740.05 123740.05 -64.530312 -64.530312 78000 -7369.3299 -7369.3299 -7519.1696 -7519.1696 289.875 289.875 123787.72 123787.72 -312.01891 -312.01891 Loop time of 15.4057 on 1 procs for 1000 steps with 4000 atoms Performance: 5.608 ns/day, 4.279 hours/ns, 64.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.073 | 15.073 | 15.073 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071799 | 0.071799 | 0.071799 | 0.0 | 0.47 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.23349 | 0.23349 | 0.23349 | 0.0 | 1.52 Other | | 0.02721 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 559446 ave 559446 max 559446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559446 Ave neighs/atom = 139.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383376883487, Press = 0.00583958351837863 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7369.3299 -7369.3299 -7519.1696 -7519.1696 289.875 289.875 123787.72 123787.72 -312.01891 -312.01891 79000 -7364.9975 -7364.9975 -7517.7841 -7517.7841 295.5759 295.5759 123647.79 123647.79 225.04292 225.04292 Loop time of 15.5865 on 1 procs for 1000 steps with 4000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071917 | 0.071917 | 0.071917 | 0.0 | 0.46 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23607 | 0.23607 | 0.23607 | 0.0 | 1.51 Other | | 0.02713 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 559530 ave 559530 max 559530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559530 Ave neighs/atom = 139.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39122966694, Press = 0.102630128952375 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7364.9975 -7364.9975 -7517.7841 -7517.7841 295.5759 295.5759 123647.79 123647.79 225.04292 225.04292 80000 -7364.3771 -7364.3771 -7516.6524 -7516.6524 294.5869 294.5869 123568.78 123568.78 508.27361 508.27361 Loop time of 15.4053 on 1 procs for 1000 steps with 4000 atoms Performance: 5.608 ns/day, 4.279 hours/ns, 64.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.072 | 15.072 | 15.072 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07214 | 0.07214 | 0.07214 | 0.0 | 0.47 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23446 | 0.23446 | 0.23446 | 0.0 | 1.52 Other | | 0.02694 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 559512 ave 559512 max 559512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559512 Ave neighs/atom = 139.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.37765714469, Press = -0.0134727417938372 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7364.3771 -7364.3771 -7516.6524 -7516.6524 294.5869 294.5869 123568.78 123568.78 508.27361 508.27361 81000 -7364.9442 -7364.9442 -7517.6256 -7517.6256 295.37255 295.37255 123601.87 123601.87 368.54683 368.54683 Loop time of 15.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 5.524 ns/day, 4.345 hours/ns, 63.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07258 | 0.07258 | 0.07258 | 0.0 | 0.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2368 | 0.2368 | 0.2368 | 0.0 | 1.51 Other | | 0.0273 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8168 ave 8168 max 8168 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: 559704 ave 559704 max 559704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559704 Ave neighs/atom = 139.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.380853230329, Press = -0.276342991889387 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7364.9442 -7364.9442 -7517.6256 -7517.6256 295.37255 295.37255 123601.87 123601.87 368.54683 368.54683 82000 -7370.1067 -7370.1067 -7519.2277 -7519.2277 288.48466 288.48466 123698.18 123698.18 -34.726035 -34.726035 Loop time of 15.5299 on 1 procs for 1000 steps with 4000 atoms Performance: 5.563 ns/day, 4.314 hours/ns, 64.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.194 | 15.194 | 15.194 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072103 | 0.072103 | 0.072103 | 0.0 | 0.46 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.23608 | 0.23608 | 0.23608 | 0.0 | 1.52 Other | | 0.02747 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 559774 ave 559774 max 559774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559774 Ave neighs/atom = 139.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355953186913, Press = -0.329824368981221 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7370.1067 -7370.1067 -7519.2277 -7519.2277 288.48466 288.48466 123698.18 123698.18 -34.726035 -34.726035 83000 -7362.0257 -7362.0257 -7515.0863 -7515.0863 296.10596 296.10596 123827.42 123827.42 -275.30353 -275.30353 Loop time of 15.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 5.493 ns/day, 4.369 hours/ns, 63.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07336 | 0.07336 | 0.07336 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23825 | 0.23825 | 0.23825 | 0.0 | 1.51 Other | | 0.02747 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 559598 ave 559598 max 559598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559598 Ave neighs/atom = 139.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.34841916981, Press = -0.251781131839705 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7362.0257 -7362.0257 -7515.0863 -7515.0863 296.10596 296.10596 123827.42 123827.42 -275.30353 -275.30353 84000 -7365.2082 -7365.2082 -7515.5778 -7515.5778 290.90026 290.90026 123875.55 123875.55 -478.63178 -478.63178 Loop time of 15.564 on 1 procs for 1000 steps with 4000 atoms Performance: 5.551 ns/day, 4.323 hours/ns, 64.251 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.227 | 15.227 | 15.227 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07277 | 0.07277 | 0.07277 | 0.0 | 0.47 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.23684 | 0.23684 | 0.23684 | 0.0 | 1.52 Other | | 0.02739 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 559534 ave 559534 max 559534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559534 Ave neighs/atom = 139.883 Neighbor list builds = 0 Dangerous builds = 0 123710.247708883 LAMMPS calculation completed