LAMMPS (24 Dec 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 = 5.4319789 5.4319789 5.4319789 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.319789 54.319789 54.319789) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 160278.117432034 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36776.059 -36776.059 -37037.804 -37037.804 253.15 253.15 160278.12 160278.12 1744.316 1744.316 1000 -36490.638 -36490.638 -36752.47 -36752.47 253.23431 253.23431 161208.02 161208.02 -696.01286 -696.01286 Loop time of 66.7263 on 1 procs for 1000 steps with 8000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.09 | 66.09 | 66.09 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080525 | 0.080525 | 0.080525 | 0.0 | 0.12 Output | 6.88e-05 | 6.88e-05 | 6.88e-05 | 0.0 | 0.00 Modify | 0.48495 | 0.48495 | 0.48495 | 0.0 | 0.73 Other | | 0.07074 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36490.638 -36490.638 -36752.47 -36752.47 253.23431 253.23431 161208.02 161208.02 -696.01286 -696.01286 2000 -36517.372 -36517.372 -36772.844 -36772.844 247.08379 247.08379 160960.41 160960.41 710.53987 710.53987 Loop time of 69.6841 on 1 procs for 1000 steps with 8000 atoms Performance: 1.240 ns/day, 19.357 hours/ns, 14.350 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.98 | 68.98 | 68.98 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06845 | 0.06845 | 0.06845 | 0.0 | 0.10 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.55432 | 0.55432 | 0.55432 | 0.0 | 0.80 Other | | 0.08082 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36517.372 -36517.372 -36772.844 -36772.844 247.08379 247.08379 160960.41 160960.41 710.53987 710.53987 3000 -36504.488 -36504.488 -36765.91 -36765.91 252.83737 252.83737 161142.85 161142.85 -526.9095 -526.9095 Loop time of 66.2279 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.397 hours/ns, 15.099 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.439 | 65.439 | 65.439 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058278 | 0.058278 | 0.058278 | 0.0 | 0.09 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.70019 | 0.70019 | 0.70019 | 0.0 | 1.06 Other | | 0.03081 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36504.488 -36504.488 -36765.91 -36765.91 252.83737 252.83737 161142.85 161142.85 -526.9095 -526.9095 4000 -36510.45 -36510.45 -36767.148 -36767.148 248.26844 248.26844 161032.49 161032.49 148.69971 148.69971 Loop time of 64.9509 on 1 procs for 1000 steps with 8000 atoms Performance: 1.330 ns/day, 18.042 hours/ns, 15.396 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.329 | 64.329 | 64.329 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051317 | 0.051317 | 0.051317 | 0.0 | 0.08 Output | 6.53e-05 | 6.53e-05 | 6.53e-05 | 0.0 | 0.00 Modify | 0.49985 | 0.49985 | 0.49985 | 0.0 | 0.77 Other | | 0.07068 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36510.45 -36510.45 -36767.148 -36767.148 248.26844 248.26844 161032.49 161032.49 148.69971 148.69971 5000 -36510.057 -36510.057 -36778.596 -36778.596 259.72125 259.72125 161125.59 161125.59 -337.57258 -337.57258 Loop time of 64.4464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.341 ns/day, 17.902 hours/ns, 15.517 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.658 | 63.658 | 63.658 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11945 | 0.11945 | 0.11945 | 0.0 | 0.19 Output | 4.93e-05 | 4.93e-05 | 4.93e-05 | 0.0 | 0.00 Modify | 0.59795 | 0.59795 | 0.59795 | 0.0 | 0.93 Other | | 0.0706 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.183002377995, Press = -155.3199181757 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36510.057 -36510.057 -36778.596 -36778.596 259.72125 259.72125 161125.59 161125.59 -337.57258 -337.57258 6000 -36506.676 -36506.676 -36770.093 -36770.093 254.7674 254.7674 160963 160963 605.45672 605.45672 Loop time of 66.3953 on 1 procs for 1000 steps with 8000 atoms Performance: 1.301 ns/day, 18.443 hours/ns, 15.061 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.779 | 65.779 | 65.779 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078048 | 0.078048 | 0.078048 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.4877 | 0.4877 | 0.4877 | 0.0 | 0.73 Other | | 0.05071 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.762750724496, Press = 20.0649483620093 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36506.676 -36506.676 -36770.093 -36770.093 254.7674 254.7674 160963 160963 605.45672 605.45672 7000 -36512.937 -36512.937 -36769.796 -36769.796 248.42497 248.42497 161154.5 161154.5 -574.91296 -574.91296 Loop time of 60.1801 on 1 procs for 1000 steps with 8000 atoms Performance: 1.436 ns/day, 16.717 hours/ns, 16.617 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 | 59.495 | 59.495 | 59.495 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083298 | 0.083298 | 0.083298 | 0.0 | 0.14 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.57051 | 0.57051 | 0.57051 | 0.0 | 0.95 Other | | 0.031 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046071131262, Press = -10.415329839016 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36512.937 -36512.937 -36769.796 -36769.796 248.42497 248.42497 161154.5 161154.5 -574.91296 -574.91296 8000 -36506.37 -36506.37 -36757.712 -36757.712 243.08889 243.08889 161060.69 161060.69 -58.928518 -58.928518 Loop time of 52.7217 on 1 procs for 1000 steps with 8000 atoms Performance: 1.639 ns/day, 14.645 hours/ns, 18.968 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.222 | 52.222 | 52.222 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038169 | 0.038169 | 0.038169 | 0.0 | 0.07 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.43061 | 0.43061 | 0.43061 | 0.0 | 0.82 Other | | 0.03094 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048624640001, Press = 2.54400212651606 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36506.37 -36506.37 -36757.712 -36757.712 243.08889 243.08889 161060.69 161060.69 -58.928518 -58.928518 9000 -36513.128 -36513.128 -36773.69 -36773.69 252.00564 252.00564 160990.46 160990.46 436.02573 436.02573 Loop time of 51.7776 on 1 procs for 1000 steps with 8000 atoms Performance: 1.669 ns/day, 14.383 hours/ns, 19.313 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.223 | 51.223 | 51.223 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08357 | 0.08357 | 0.08357 | 0.0 | 0.16 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.43991 | 0.43991 | 0.43991 | 0.0 | 0.85 Other | | 0.03085 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.061189827392, Press = 1.16912593582044 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36471.654 -36471.654 -36746.673 -36746.673 265.98835 265.98835 160935.05 160935.05 1016.1878 1016.1878 10000 -36463.979 -36463.979 -36753.35 -36753.35 279.86853 279.86853 161084.5 161084.5 332.91513 332.91513 Loop time of 49.8434 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.845 hours/ns, 20.063 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.282 | 49.282 | 49.282 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060093 | 0.060093 | 0.060093 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.47083 | 0.47083 | 0.47083 | 0.0 | 0.94 Other | | 0.03084 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141012528938, Press = 3.58238121972997 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36463.979 -36463.979 -36753.35 -36753.35 279.86853 279.86853 161084.5 161084.5 332.91513 332.91513 11000 -36468.08 -36468.08 -36754.849 -36754.849 277.35174 277.35174 161143.78 161143.78 -112.55001 -112.55001 Loop time of 46.3464 on 1 procs for 1000 steps with 8000 atoms Performance: 1.864 ns/day, 12.874 hours/ns, 21.577 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.837 | 45.837 | 45.837 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.08 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.44024 | 0.44024 | 0.44024 | 0.0 | 0.95 Other | | 0.03085 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.108890808663, Press = 1.03433764755844 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) ) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.48 -36341.48 -36684.093 -36684.093 331.36223 331.36223 161361.42 161361.42 -287.97179 -287.97179 12000 -36344.076 -36344.076 -36689.298 -36689.298 333.88633 333.88633 161297.19 161297.19 96.103654 96.103654 Loop time of 45.0917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.916 ns/day, 12.525 hours/ns, 22.177 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.67 | 44.67 | 44.67 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03836 | 0.03836 | 0.03836 | 0.0 | 0.09 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.35328 | 0.35328 | 0.35328 | 0.0 | 0.78 Other | | 0.03042 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.067527129555, Press = -1.24861664638765 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36344.076 -36344.076 -36689.298 -36689.298 333.88633 333.88633 161297.19 161297.19 96.103654 96.103654 13000 -36342.827 -36342.827 -36686.729 -36686.729 332.60911 332.60911 161286.96 161286.96 90.361099 90.361099 Loop time of 39.058 on 1 procs for 1000 steps with 8000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.603 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 | 38.631 | 38.631 | 38.631 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058108 | 0.058108 | 0.058108 | 0.0 | 0.15 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.33817 | 0.33817 | 0.33817 | 0.0 | 0.87 Other | | 0.03056 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87334139817, Press = -1.19589761683262 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36342.827 -36342.827 -36686.729 -36686.729 332.60911 332.60911 161286.96 161286.96 90.361099 90.361099 14000 -36343.864 -36343.864 -36687.808 -36687.808 332.64984 332.64984 161302.18 161302.18 71.29639 71.29639 Loop time of 40.0082 on 1 procs for 1000 steps with 8000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.995 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037962 | 0.037962 | 0.037962 | 0.0 | 0.09 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 0.92 Other | | 0.03055 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.849968386648, Press = -2.35940396220315 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36343.864 -36343.864 -36687.808 -36687.808 332.64984 332.64984 161302.18 161302.18 71.29639 71.29639 15000 -36343.091 -36343.091 -36688 -36688 333.58271 333.58271 161297.36 161297.36 -71.568849 -71.568849 Loop time of 39.3208 on 1 procs for 1000 steps with 8000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.432 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.907 | 38.907 | 38.907 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.34499 | 0.34499 | 0.34499 | 0.0 | 0.88 Other | | 0.03023 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732105274445, Press = 0.760015443755877 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36343.091 -36343.091 -36688 -36688 333.58271 333.58271 161297.36 161297.36 -71.568849 -71.568849 16000 -36341.883 -36341.883 -36686.037 -36686.037 332.853 332.853 161184.41 161184.41 544.15663 544.15663 Loop time of 38.2425 on 1 procs for 1000 steps with 8000 atoms Performance: 2.259 ns/day, 10.623 hours/ns, 26.149 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.843 | 37.843 | 37.843 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.33151 | 0.33151 | 0.33151 | 0.0 | 0.87 Other | | 0.03006 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755046241139, Press = -3.05842183594373 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36341.883 -36341.883 -36686.037 -36686.037 332.853 332.853 161184.41 161184.41 544.15663 544.15663 17000 -36340.184 -36340.184 -36680.521 -36680.521 329.16134 329.16134 161463.77 161463.77 -1028.3735 -1028.3735 Loop time of 36.8232 on 1 procs for 1000 steps with 8000 atoms Performance: 2.346 ns/day, 10.229 hours/ns, 27.157 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.385 | 36.385 | 36.385 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36944 | 0.36944 | 0.36944 | 0.0 | 1.00 Other | | 0.03052 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657547429304, Press = -0.767624094116978 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36340.184 -36340.184 -36680.521 -36680.521 329.16134 329.16134 161463.77 161463.77 -1028.3735 -1028.3735 18000 -36346.068 -36346.068 -36688.69 -36688.69 331.37128 331.37128 161265.48 161265.48 176.31183 176.31183 Loop time of 36.2327 on 1 procs for 1000 steps with 8000 atoms Performance: 2.385 ns/day, 10.065 hours/ns, 27.599 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.836 | 35.836 | 35.836 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037603 | 0.037603 | 0.037603 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.3292 | 0.3292 | 0.3292 | 0.0 | 0.91 Other | | 0.03012 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65596103453, Press = -0.0593213987185266 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36346.068 -36346.068 -36688.69 -36688.69 331.37128 331.37128 161265.48 161265.48 176.31183 176.31183 19000 -36346.789 -36346.789 -36684.532 -36684.532 326.65279 326.65279 161270.44 161270.44 88.237547 88.237547 Loop time of 37.2735 on 1 procs for 1000 steps with 8000 atoms Performance: 2.318 ns/day, 10.354 hours/ns, 26.829 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.876 | 36.876 | 36.876 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057386 | 0.057386 | 0.057386 | 0.0 | 0.15 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30943 | 0.30943 | 0.30943 | 0.0 | 0.83 Other | | 0.03023 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.568086527243, Press = -1.94964782747463 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36346.789 -36346.789 -36684.532 -36684.532 326.65279 326.65279 161270.44 161270.44 88.237547 88.237547 20000 -36343.779 -36343.779 -36690.549 -36690.549 335.38293 335.38293 161359.78 161359.78 -259.86068 -259.86068 Loop time of 36.1529 on 1 procs for 1000 steps with 8000 atoms Performance: 2.390 ns/day, 10.042 hours/ns, 27.660 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.712 | 35.712 | 35.712 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.10 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.37327 | 0.37327 | 0.37327 | 0.0 | 1.03 Other | | 0.0297 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.628706366383, Press = 0.598441378614966 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36343.779 -36343.779 -36690.549 -36690.549 335.38293 335.38293 161359.78 161359.78 -259.86068 -259.86068 21000 -36333.203 -36333.203 -36681.35 -36681.35 336.7146 336.7146 161243.43 161243.43 428.62539 428.62539 Loop time of 36.5768 on 1 procs for 1000 steps with 8000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.206 | 36.206 | 36.206 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.10 Output | 7.44e-05 | 7.44e-05 | 7.44e-05 | 0.0 | 0.00 Modify | 0.30375 | 0.30375 | 0.30375 | 0.0 | 0.83 Other | | 0.02987 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730648440378, Press = -1.00063562210727 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36333.203 -36333.203 -36681.35 -36681.35 336.7146 336.7146 161243.43 161243.43 428.62539 428.62539 22000 -36342.484 -36342.484 -36684.602 -36684.602 330.88409 330.88409 161373.32 161373.32 -333.77017 -333.77017 Loop time of 36.608 on 1 procs for 1000 steps with 8000 atoms Performance: 2.360 ns/day, 10.169 hours/ns, 27.316 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.207 | 36.207 | 36.207 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.33225 | 0.33225 | 0.33225 | 0.0 | 0.91 Other | | 0.03026 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786992965318, Press = -0.708922228912087 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36342.484 -36342.484 -36684.602 -36684.602 330.88409 330.88409 161373.32 161373.32 -333.77017 -333.77017 23000 -36335.662 -36335.662 -36681.408 -36681.408 334.39291 334.39291 161285.4 161285.4 199.09576 199.09576 Loop time of 36.569 on 1 procs for 1000 steps with 8000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.346 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.149 | 36.149 | 36.149 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060639 | 0.060639 | 0.060639 | 0.0 | 0.17 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.32778 | 0.32778 | 0.32778 | 0.0 | 0.90 Other | | 0.03184 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87369982881, Press = -0.0796046416183659 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36335.662 -36335.662 -36681.408 -36681.408 334.39291 334.39291 161285.4 161285.4 199.09576 199.09576 24000 -36343.226 -36343.226 -36691.383 -36691.383 336.72484 336.72484 161237.73 161237.73 481.99106 481.99106 Loop time of 36.7462 on 1 procs for 1000 steps with 8000 atoms Performance: 2.351 ns/day, 10.207 hours/ns, 27.214 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.37 | 36.37 | 36.37 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037549 | 0.037549 | 0.037549 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.30847 | 0.30847 | 0.30847 | 0.0 | 0.84 Other | | 0.03012 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923716994817, Press = -0.948546108567823 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36343.226 -36343.226 -36691.383 -36691.383 336.72484 336.72484 161237.73 161237.73 481.99106 481.99106 25000 -36340.818 -36340.818 -36687.986 -36687.986 335.76841 335.76841 161443.45 161443.45 -688.72567 -688.72567 Loop time of 38.3061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.256 ns/day, 10.641 hours/ns, 26.105 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.928 | 37.928 | 37.928 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039298 | 0.039298 | 0.039298 | 0.0 | 0.10 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.30869 | 0.30869 | 0.30869 | 0.0 | 0.81 Other | | 0.03034 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939785870621, Press = -0.6806445651633 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36340.818 -36340.818 -36687.986 -36687.986 335.76841 335.76841 161443.45 161443.45 -688.72567 -688.72567 26000 -36338.281 -36338.281 -36683.826 -36683.826 334.19843 334.19843 161202.27 161202.27 695.17814 695.17814 Loop time of 36.7312 on 1 procs for 1000 steps with 8000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.225 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.311 | 36.311 | 36.311 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.35223 | 0.35223 | 0.35223 | 0.0 | 0.96 Other | | 0.03017 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.902721198385, Press = 0.456616285375932 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36338.281 -36338.281 -36683.826 -36683.826 334.19843 334.19843 161202.27 161202.27 695.17814 695.17814 27000 -36347.664 -36347.664 -36690.172 -36690.172 331.26098 331.26098 161280.91 161280.91 142.65153 142.65153 Loop time of 36.667 on 1 procs for 1000 steps with 8000 atoms Performance: 2.356 ns/day, 10.185 hours/ns, 27.272 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.192 | 36.192 | 36.192 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03783 | 0.03783 | 0.03783 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.40706 | 0.40706 | 0.40706 | 0.0 | 1.11 Other | | 0.0302 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883828551686, Press = -1.16345297764658 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36347.664 -36347.664 -36690.172 -36690.172 331.26098 331.26098 161280.91 161280.91 142.65153 142.65153 28000 -36339.145 -36339.145 -36684.679 -36684.679 334.1879 334.1879 161362.12 161362.12 -234.60571 -234.60571 Loop time of 36.0409 on 1 procs for 1000 steps with 8000 atoms Performance: 2.397 ns/day, 10.011 hours/ns, 27.746 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.628 | 35.628 | 35.628 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.34604 | 0.34604 | 0.34604 | 0.0 | 0.96 Other | | 0.02999 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.940551644497, Press = -0.316844230780731 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36339.145 -36339.145 -36684.679 -36684.679 334.1879 334.1879 161362.12 161362.12 -234.60571 -234.60571 29000 -36337.334 -36337.334 -36684.573 -36684.573 335.83669 335.83669 161294.06 161294.06 60.264066 60.264066 Loop time of 37.0674 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.978 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.692 | 36.692 | 36.692 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037516 | 0.037516 | 0.037516 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30786 | 0.30786 | 0.30786 | 0.0 | 0.83 Other | | 0.0301 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.952976337456, Press = -0.292203782779312 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36337.334 -36337.334 -36684.573 -36684.573 335.83669 335.83669 161294.06 161294.06 60.264066 60.264066 30000 -36336.167 -36336.167 -36683.098 -36683.098 335.53943 335.53943 161312.57 161312.57 78.290771 78.290771 Loop time of 36.4248 on 1 procs for 1000 steps with 8000 atoms Performance: 2.372 ns/day, 10.118 hours/ns, 27.454 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.01 | 36.01 | 36.01 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 0.95 Other | | 0.02991 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028602353986, Press = -1.0954083647179 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36336.167 -36336.167 -36683.098 -36683.098 335.53943 335.53943 161312.57 161312.57 78.290771 78.290771 31000 -36340.526 -36340.526 -36690.597 -36690.597 338.5754 338.5754 161431.68 161431.68 -667.65178 -667.65178 Loop time of 36.5098 on 1 procs for 1000 steps with 8000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.390 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.114 | 36.114 | 36.114 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037582 | 0.037582 | 0.037582 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32829 | 0.32829 | 0.32829 | 0.0 | 0.90 Other | | 0.03021 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 161308.732098278 LAMMPS calculation completed