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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9611745232 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8839 3200.8839 1000 -17530.451 -17530.451 -17659.848 -17659.848 250.32639 250.32639 44123.031 44123.031 -1902.8394 -1902.8394 Loop time of 121.073 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.631 hours/ns, 8.260 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 | 120.72 | 120.72 | 120.72 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039942 | 0.039942 | 0.039942 | 0.0 | 0.03 Output | 5.08e-05 | 5.08e-05 | 5.08e-05 | 0.0 | 0.00 Modify | 0.26371 | 0.26371 | 0.26371 | 0.0 | 0.22 Other | | 0.05002 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.451 -17530.451 -17659.848 -17659.848 250.32639 250.32639 44123.031 44123.031 -1902.8394 -1902.8394 2000 -17537.692 -17537.692 -17669.891 -17669.891 255.74818 255.74818 44039.562 44039.562 665.52767 665.52767 Loop time of 115.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.172 hours/ns, 8.634 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.54 | 115.54 | 115.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040892 | 0.040892 | 0.040892 | 0.0 | 0.04 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.21892 | 0.21892 | 0.21892 | 0.0 | 0.19 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111.00 ave 6111 max 6111 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: 540790.0 ave 540790 max 540790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540790 Ave neighs/atom = 135.19750 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.692 -17537.692 -17669.891 -17669.891 255.74818 255.74818 44039.562 44039.562 665.52767 665.52767 3000 -17537.404 -17537.404 -17669.877 -17669.877 256.27807 256.27807 44055.097 44055.097 44.370234 44.370234 Loop time of 116.744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.429 hours/ns, 8.566 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.44 | 116.44 | 116.44 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041066 | 0.041066 | 0.041066 | 0.0 | 0.04 Output | 6.08e-05 | 6.08e-05 | 6.08e-05 | 0.0 | 0.00 Modify | 0.24178 | 0.24178 | 0.24178 | 0.0 | 0.21 Other | | 0.01934 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130.00 ave 6130 max 6130 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: 540944.0 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.23600 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.404 -17537.404 -17669.877 -17669.877 256.27807 256.27807 44055.097 44055.097 44.370234 44.370234 4000 -17535.075 -17535.075 -17667.369 -17667.369 255.93224 255.93224 44077.117 44077.117 -671.10703 -671.10703 Loop time of 114.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.751 ns/day, 31.942 hours/ns, 8.696 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.68 | 114.68 | 114.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090937 | 0.090937 | 0.090937 | 0.0 | 0.08 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.2019 | 0.2019 | 0.2019 | 0.0 | 0.18 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115.00 ave 6115 max 6115 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: 540860.0 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.21500 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.075 -17535.075 -17667.369 -17667.369 255.93224 255.93224 44077.117 44077.117 -671.10703 -671.10703 5000 -17539.584 -17539.584 -17671.323 -17671.323 254.85726 254.85726 44048.813 44048.813 69.511004 69.511004 Loop time of 120.717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.533 hours/ns, 8.284 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.43 | 120.43 | 120.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063214 | 0.063214 | 0.063214 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2012 | 0.2012 | 0.2012 | 0.0 | 0.17 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141.00 ave 6141 max 6141 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: 540972.0 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139000477503, Press = 174.335455117035 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17539.584 -17539.584 -17671.323 -17671.323 254.85726 254.85726 44048.813 44048.813 69.511004 69.511004 6000 -17534.457 -17534.457 -17665.749 -17665.749 253.99214 253.99214 44055.087 44055.087 362.47116 362.47116 Loop time of 114.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.799 hours/ns, 8.736 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.12 | 114.12 | 114.12 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060708 | 0.060708 | 0.060708 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2772 | 0.2772 | 0.2772 | 0.0 | 0.24 Other | | 0.01936 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 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: 540952.0 ave 540952 max 540952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540952 Ave neighs/atom = 135.23800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840714509035, Press = -16.7082184210291 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.457 -17534.457 -17665.749 -17665.749 253.99214 253.99214 44055.087 44055.087 362.47116 362.47116 7000 -17539.787 -17539.787 -17669.394 -17669.394 250.73422 250.73422 44083.057 44083.057 -1141.0075 -1141.0075 Loop time of 107.247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.791 hours/ns, 9.324 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.88 | 106.88 | 106.88 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061156 | 0.061156 | 0.061156 | 0.0 | 0.06 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.2876 | 0.2876 | 0.2876 | 0.0 | 0.27 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6188.00 ave 6188 max 6188 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: 540948.0 ave 540948 max 540948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540948 Ave neighs/atom = 135.23700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.074862160627, Press = 18.5244953419809 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17539.787 -17539.787 -17669.394 -17669.394 250.73422 250.73422 44083.057 44083.057 -1141.0075 -1141.0075 8000 -17536.136 -17536.136 -17667.831 -17667.831 254.77223 254.77223 44004.7 44004.7 2283.0886 2283.0886 Loop time of 108.1 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.028 hours/ns, 9.251 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.81 | 107.81 | 107.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040511 | 0.040511 | 0.040511 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20801 | 0.20801 | 0.20801 | 0.0 | 0.19 Other | | 0.03926 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6066.00 ave 6066 max 6066 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: 541000.0 ave 541000 max 541000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541000 Ave neighs/atom = 135.25000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954414692196, Press = -10.2265148127576 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.136 -17536.136 -17667.831 -17667.831 254.77223 254.77223 44004.7 44004.7 2283.0886 2283.0886 9000 -17541.212 -17541.212 -17668.246 -17668.246 245.75634 245.75634 44079.869 44079.869 -944.38888 -944.38888 Loop time of 104.897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.138 hours/ns, 9.533 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 | 104.65 | 104.65 | 104.65 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040865 | 0.040865 | 0.040865 | 0.0 | 0.04 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 0.18 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6191.00 ave 6191 max 6191 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: 541140.0 ave 541140 max 541140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541140 Ave neighs/atom = 135.28500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.637420704599, Press = 2.7658001028145 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17541.212 -17541.212 -17668.246 -17668.246 245.75634 245.75634 44079.869 44079.869 -944.38888 -944.38888 10000 -17535.868 -17535.868 -17666.461 -17666.461 252.64123 252.64123 44035.742 44035.742 1168.2595 1168.2595 Loop time of 105.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.305 hours/ns, 9.479 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 | 105.24 | 105.24 | 105.24 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040432 | 0.040432 | 0.040432 | 0.0 | 0.04 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.19856 | 0.19856 | 0.19856 | 0.0 | 0.19 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062.00 ave 6062 max 6062 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: 540806.0 ave 540806 max 540806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540806 Ave neighs/atom = 135.20150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.559143097801, Press = 1.91708078204368 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17535.868 -17535.868 -17666.461 -17666.461 252.64123 252.64123 44035.742 44035.742 1168.2595 1168.2595 11000 -17537.822 -17537.822 -17669.873 -17669.873 255.46259 255.46259 44084.865 44084.865 -1190.8385 -1190.8385 Loop time of 108.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.139 hours/ns, 9.216 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.19 | 108.19 | 108.19 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044976 | 0.044976 | 0.044976 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.24749 | 0.24749 | 0.24749 | 0.0 | 0.23 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6200.00 ave 6200 max 6200 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: 541094.0 ave 541094 max 541094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541094 Ave neighs/atom = 135.27350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.471602832512, Press = -2.49180900909119 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17537.822 -17537.822 -17669.873 -17669.873 255.46259 255.46259 44084.865 44084.865 -1190.8385 -1190.8385 12000 -17536.547 -17536.547 -17669.859 -17669.859 257.90208 257.90208 44045.963 44045.963 478.70019 478.70019 Loop time of 104.689 on 1 procs for 1000 steps with 4000 atoms Performance: 0.825 ns/day, 29.080 hours/ns, 9.552 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.37 | 104.37 | 104.37 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080496 | 0.080496 | 0.080496 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.21801 | 0.21801 | 0.21801 | 0.0 | 0.21 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077.00 ave 6077 max 6077 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: 540806.0 ave 540806 max 540806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540806 Ave neighs/atom = 135.20150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741521592459, Press = 6.1209542557693 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17536.547 -17536.547 -17669.859 -17669.859 257.90208 257.90208 44045.963 44045.963 478.70019 478.70019 13000 -17535.639 -17535.639 -17665.756 -17665.756 251.72132 251.72132 44061.623 44061.623 148.03327 148.03327 Loop time of 106.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.706 hours/ns, 9.351 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 | 106.69 | 106.69 | 106.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041253 | 0.041253 | 0.041253 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17486 | 0.17486 | 0.17486 | 0.0 | 0.16 Other | | 0.03923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169.00 ave 6169 max 6169 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: 540910.0 ave 540910 max 540910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540910 Ave neighs/atom = 135.22750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.857784541038, Press = -3.31249427900286 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.639 -17535.639 -17665.756 -17665.756 251.72132 251.72132 44061.623 44061.623 148.03327 148.03327 14000 -17538.414 -17538.414 -17668.832 -17668.832 252.30271 252.30271 44073.706 44073.706 -673.95606 -673.95606 Loop time of 109.091 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.303 hours/ns, 9.167 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 | 108.76 | 108.76 | 108.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060424 | 0.060424 | 0.060424 | 0.0 | 0.06 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.25 | 0.25 | 0.25 | 0.0 | 0.23 Other | | 0.01923 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6100.00 ave 6100 max 6100 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: 540970.0 ave 540970 max 540970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540970 Ave neighs/atom = 135.24250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856165004311, Press = 4.68725228730172 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.414 -17538.414 -17668.832 -17668.832 252.30271 252.30271 44073.706 44073.706 -673.95606 -673.95606 15000 -17534.685 -17534.685 -17666.032 -17666.032 254.09884 254.09884 44029.021 44029.021 1472.1836 1472.1836 Loop time of 106.174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.814 ns/day, 29.493 hours/ns, 9.418 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 105.89 | 105.89 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060754 | 0.060754 | 0.060754 | 0.0 | 0.06 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20755 | 0.20755 | 0.20755 | 0.0 | 0.20 Other | | 0.01986 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123.00 ave 6123 max 6123 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: 540858.0 ave 540858 max 540858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540858 Ave neighs/atom = 135.21450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922176809822, Press = -2.1418082260156 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17534.685 -17534.685 -17666.032 -17666.032 254.09884 254.09884 44029.021 44029.021 1472.1836 1472.1836 16000 -17538.387 -17538.387 -17666.79 -17666.79 248.40608 248.40608 44118.095 44118.095 -2395.7791 -2395.7791 Loop time of 106.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.688 hours/ns, 9.357 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.64 | 106.64 | 106.64 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040955 | 0.040955 | 0.040955 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.17188 | 0.17188 | 0.17188 | 0.0 | 0.16 Other | | 0.02052 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144.00 ave 6144 max 6144 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: 541152.0 ave 541152 max 541152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541152 Ave neighs/atom = 135.28800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.973076500603, Press = 0.779897788816289 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17538.387 -17538.387 -17666.79 -17666.79 248.40608 248.40608 44118.095 44118.095 -2395.7791 -2395.7791 17000 -17536.425 -17536.425 -17667.776 -17667.776 254.10832 254.10832 43996.836 43996.836 2560.8004 2560.8004 Loop time of 108.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.131 hours/ns, 9.219 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.17 | 108.17 | 108.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040593 | 0.040593 | 0.040593 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.22651 | 0.22651 | 0.22651 | 0.0 | 0.21 Other | | 0.03914 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 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: 540744.0 ave 540744 max 540744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540744 Ave neighs/atom = 135.18600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.039433691024, Press = 2.75937859621292 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17536.425 -17536.425 -17667.776 -17667.776 254.10832 254.10832 43996.836 43996.836 2560.8004 2560.8004 18000 -17535.754 -17535.754 -17668.279 -17668.279 256.37841 256.37841 44085.168 44085.168 -1093.9701 -1093.9701 Loop time of 108.532 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.148 hours/ns, 9.214 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.21 | 108.21 | 108.21 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080992 | 0.080992 | 0.080992 | 0.0 | 0.07 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.22636 | 0.22636 | 0.22636 | 0.0 | 0.21 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 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: 541294.0 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.32350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968697961809, Press = -1.49859005286104 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17535.754 -17535.754 -17668.279 -17668.279 256.37841 256.37841 44085.168 44085.168 -1093.9701 -1093.9701 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09346 252.09346 44050.405 44050.405 80.493924 80.493924 Loop time of 107.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.935 hours/ns, 9.280 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 | 107.53 | 107.53 | 107.53 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.16 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 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: 540940.0 ave 540940 max 540940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540940 Ave neighs/atom = 135.23500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909552018972, Press = 1.73292399754072 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09346 252.09346 44050.405 44050.405 80.493924 80.493924 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.78349 254.78349 44064.103 44064.103 -8.5926739 -8.5926739 Loop time of 108.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.183 hours/ns, 9.203 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.41 | 108.41 | 108.41 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040976 | 0.040976 | 0.040976 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 0.16 Other | | 0.0412 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125.00 ave 6125 max 6125 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: 540972.0 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920016699922, Press = -0.920428035968615 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.78349 254.78349 44064.103 44064.103 -8.5926739 -8.5926739 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95046 256.95046 44081.033 44081.033 -762.31105 -762.31105 Loop time of 108.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.049 hours/ns, 9.244 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.86 | 107.86 | 107.86 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044906 | 0.044906 | 0.044906 | 0.0 | 0.04 Output | 6.35e-05 | 6.35e-05 | 6.35e-05 | 0.0 | 0.00 Modify | 0.2314 | 0.2314 | 0.2314 | 0.0 | 0.21 Other | | 0.03964 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 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: 541014.0 ave 541014 max 541014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541014 Ave neighs/atom = 135.25350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942282795866, Press = 2.43144316801718 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95046 256.95046 44081.033 44081.033 -762.31105 -762.31105 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25627 253.25627 44005.065 44005.065 2051.9187 2051.9187 Loop time of 103.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.833 ns/day, 28.815 hours/ns, 9.640 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 | 103.5 | 103.5 | 103.5 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040558 | 0.040558 | 0.040558 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.17 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109.00 ave 6109 max 6109 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: 540860.0 ave 540860 max 540860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540860 Ave neighs/atom = 135.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.047449437552, Press = -1.80081023524172 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25627 253.25627 44005.065 44005.065 2051.9187 2051.9187 23000 -17535.607 -17535.607 -17666.795 -17666.795 253.79232 253.79232 44107.666 44107.666 -1896.0581 -1896.0581 Loop time of 97.3052 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.029 hours/ns, 10.277 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.069 | 97.069 | 97.069 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043712 | 0.043712 | 0.043712 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.17309 | 0.17309 | 0.17309 | 0.0 | 0.18 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 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: 541130.0 ave 541130 max 541130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541130 Ave neighs/atom = 135.28250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036581859366, Press = 0.512510250836264 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17535.607 -17535.607 -17666.795 -17666.795 253.79232 253.79232 44107.666 44107.666 -1896.0581 -1896.0581 24000 -17540.669 -17540.669 -17670.919 -17670.919 251.97733 251.97733 44020.291 44020.291 1250.3517 1250.3517 Loop time of 97.4127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.887 ns/day, 27.059 hours/ns, 10.266 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.14 | 97.14 | 97.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 0.04 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.21302 | 0.21302 | 0.21302 | 0.0 | 0.22 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 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: 540728.0 ave 540728 max 540728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540728 Ave neighs/atom = 135.18200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030179458053, Press = 0.974335443610367 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17540.669 -17540.669 -17670.919 -17670.919 251.97733 251.97733 44020.291 44020.291 1250.3517 1250.3517 25000 -17535.929 -17535.929 -17667.529 -17667.529 254.5888 254.5888 44079.783 44079.783 -803.01231 -803.01231 Loop time of 99.1471 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.541 hours/ns, 10.086 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 | 98.831 | 98.831 | 98.831 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051714 | 0.051714 | 0.051714 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24473 | 0.24473 | 0.24473 | 0.0 | 0.25 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 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: 541202.0 ave 541202 max 541202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541202 Ave neighs/atom = 135.30050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994570092877, Press = -0.575045224344474 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17535.929 -17535.929 -17667.529 -17667.529 254.5888 254.5888 44079.783 44079.783 -803.01231 -803.01231 26000 -17535.893 -17535.893 -17665.064 -17665.064 249.89042 249.89042 44049.956 44049.956 605.75041 605.75041 Loop time of 97.2386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.011 hours/ns, 10.284 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.972 | 96.972 | 96.972 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060834 | 0.060834 | 0.060834 | 0.0 | 0.06 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18636 | 0.18636 | 0.18636 | 0.0 | 0.19 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146.00 ave 6146 max 6146 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: 540942.0 ave 540942 max 540942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540942 Ave neighs/atom = 135.23550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.090877332373, Press = 0.961735935128188 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17535.893 -17535.893 -17665.064 -17665.064 249.89042 249.89042 44049.956 44049.956 605.75041 605.75041 27000 -17536.862 -17536.862 -17668.177 -17668.177 254.03672 254.03672 44063.324 44063.324 -230.70277 -230.70277 Loop time of 98.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.279 hours/ns, 10.183 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.925 | 97.925 | 97.925 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069552 | 0.069552 | 0.069552 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.19253 | 0.19253 | 0.19253 | 0.0 | 0.20 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162.00 ave 6162 max 6162 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: 541060.0 ave 541060 max 541060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541060 Ave neighs/atom = 135.26500 Neighbor list builds = 0 Dangerous builds = 0 44059.3309389894 LAMMPS calculation completed 677239604109 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17513.847 -17513.847 -17655.096 -17655.096 273.25484 273.25484 44089.552 44089.552 305.75048 305.75048 28000 -17516.97 -17516.97 -17659.901 -17659.901 276.50876 276.50876 44071.215 44071.215 635.3948 635.3948 Loop time of 93.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.870 hours/ns, 10.737 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.903 | 92.903 | 92.903 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040101 | 0.040101 | 0.040101 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16969 | 0.16969 | 0.16969 | 0.0 | 0.18 Other | | 0.01961 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 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: 541058.0 ave 541058 max 541058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541058 Ave neighs/atom = 135.26450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.685887666624, Press = 1.25417119045659 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17516.97 -17516.97 -17659.901 -17659.901 276.50876 276.50876 44071.215 44071.215 635.3948 635.3948 29000 -17512.616 -17512.616 -17655.715 -17655.715 276.83568 276.83568 44172.145 44172.145 -3084.229 -3084.229 Loop time of 89.7187 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.922 hours/ns, 11.146 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.472 | 89.472 | 89.472 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 0.04 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.21 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 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: 541036.0 ave 541036 max 541036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541036 Ave neighs/atom = 135.25900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.744784292923, Press = -0.483810564870456 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17512.616 -17512.616 -17655.715 -17655.715 276.83568 276.83568 44172.145 44172.145 -3084.229 -3084.229 30000 -17516.979 -17516.979 -17658.112 -17658.112 273.03112 273.03112 44071.154 44071.154 716.8156 716.8156 Loop time of 89.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.962 ns/day, 24.954 hours/ns, 11.132 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 | 89.587 | 89.587 | 89.587 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059606 | 0.059606 | 0.059606 | 0.0 | 0.07 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.19 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 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: 540614.0 ave 540614 max 540614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540614 Ave neighs/atom = 135.15350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.761929266957, Press = -1.97897278286874 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17516.979 -17516.979 -17658.112 -17658.112 273.03112 273.03112 44071.154 44071.154 716.8156 716.8156 31000 -17515.092 -17515.092 -17657.86 -17657.86 276.19496 276.19496 44078.223 44078.223 541.44773 541.44773 Loop time of 91.2403 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.345 hours/ns, 10.960 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.923 | 90.923 | 90.923 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059774 | 0.059774 | 0.059774 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.20875 | 0.20875 | 0.20875 | 0.0 | 0.23 Other | | 0.04914 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6114.00 ave 6114 max 6114 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: 540966.0 ave 540966 max 540966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540966 Ave neighs/atom = 135.24150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774353893124, Press = 0.476195204206662 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17515.092 -17515.092 -17657.86 -17657.86 276.19496 276.19496 44078.223 44078.223 541.44773 541.44773 32000 -17513.875 -17513.875 -17658.44 -17658.44 279.66981 279.66981 44116.491 44116.491 -1092.7073 -1092.7073 Loop time of 90.9435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.262 hours/ns, 10.996 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 | 90.677 | 90.677 | 90.677 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039783 | 0.039783 | 0.039783 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20711 | 0.20711 | 0.20711 | 0.0 | 0.23 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6133.00 ave 6133 max 6133 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: 540994.0 ave 540994 max 540994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540994 Ave neighs/atom = 135.24850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.773608992858, Press = -0.127870962210849 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17513.875 -17513.875 -17658.44 -17658.44 279.66981 279.66981 44116.491 44116.491 -1092.7073 -1092.7073 33000 -17515.942 -17515.942 -17657.8 -17657.8 274.4349 274.4349 44080.029 44080.029 450.09411 450.09411 Loop time of 91.3341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.371 hours/ns, 10.949 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.088 | 91.088 | 91.088 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039679 | 0.039679 | 0.039679 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.21 Other | | 0.01924 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129.00 ave 6129 max 6129 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: 540976.0 ave 540976 max 540976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540976 Ave neighs/atom = 135.24400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863557699961, Press = -1.60883845653742 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17515.942 -17515.942 -17657.8 -17657.8 274.4349 274.4349 44080.029 44080.029 450.09411 450.09411 34000 -17512.994 -17512.994 -17655.319 -17655.319 275.33726 275.33726 44010.215 44010.215 3559.8431 3559.8431 Loop time of 91.3138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.365 hours/ns, 10.951 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.068 | 91.068 | 91.068 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039553 | 0.039553 | 0.039553 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.20 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124.00 ave 6124 max 6124 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: 541046.0 ave 541046 max 541046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541046 Ave neighs/atom = 135.26150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868693513123, Press = 2.57971848375732 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17512.994 -17512.994 -17655.319 -17655.319 275.33726 275.33726 44010.215 44010.215 3559.8431 3559.8431 35000 -17515.981 -17515.981 -17655.093 -17655.093 269.12298 269.12298 44153.713 44153.713 -2340.6517 -2340.6517 Loop time of 89.9706 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.992 hours/ns, 11.115 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.723 | 89.723 | 89.723 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039933 | 0.039933 | 0.039933 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18854 | 0.18854 | 0.18854 | 0.0 | 0.21 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6202.00 ave 6202 max 6202 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: 541426.0 ave 541426 max 541426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541426 Ave neighs/atom = 135.35650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885184354006, Press = 0.748581147883307 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.981 -17515.981 -17655.093 -17655.093 269.12298 269.12298 44153.713 44153.713 -2340.6517 -2340.6517 36000 -17514.824 -17514.824 -17658.416 -17658.416 277.78999 277.78999 44095.818 44095.818 -220.77493 -220.77493 Loop time of 89.4202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.839 hours/ns, 11.183 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.189 | 89.189 | 89.189 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039622 | 0.039622 | 0.039622 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.19 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121.00 ave 6121 max 6121 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: 540772.0 ave 540772 max 540772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540772 Ave neighs/atom = 135.19300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890736676193, Press = -1.47040319373615 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17514.824 -17514.824 -17658.416 -17658.416 277.78999 277.78999 44095.818 44095.818 -220.77493 -220.77493 37000 -17521.446 -17521.446 -17658.438 -17658.438 265.01922 265.01922 44055.207 44055.207 1239.9231 1239.9231 Loop time of 89.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.871 hours/ns, 11.169 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.311 | 89.311 | 89.311 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.04 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.16605 | 0.16605 | 0.16605 | 0.0 | 0.19 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 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: 540834.0 ave 540834 max 540834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540834 Ave neighs/atom = 135.20850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863683915911, Press = 0.802423290617339 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17521.446 -17521.446 -17658.438 -17658.438 265.01922 265.01922 44055.207 44055.207 1239.9231 1239.9231 38000 -17516.752 -17516.752 -17656.955 -17656.955 271.23386 271.23386 44117.24 44117.24 -1037.2108 -1037.2108 Loop time of 90.6458 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.179 hours/ns, 11.032 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 | 90.42 | 90.42 | 90.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039799 | 0.039799 | 0.039799 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.18 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147.00 ave 6147 max 6147 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: 541218.0 ave 541218 max 541218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541218 Ave neighs/atom = 135.30450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880705729035, Press = 0.277460943655546 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17516.752 -17516.752 -17656.955 -17656.955 271.23386 271.23386 44117.24 44117.24 -1037.2108 -1037.2108 39000 -17512.514 -17512.514 -17656.059 -17656.059 277.69762 277.69762 44100.868 44100.868 -189.68364 -189.68364 Loop time of 87.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.225 hours/ns, 11.467 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 | 86.983 | 86.983 | 86.983 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03987 | 0.03987 | 0.03987 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.19 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195.00 ave 6195 max 6195 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: 540930.0 ave 540930 max 540930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540930 Ave neighs/atom = 135.23250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912849184173, Press = -0.787830673650957 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17512.514 -17512.514 -17656.059 -17656.059 277.69762 277.69762 44100.868 44100.868 -189.68364 -189.68364 40000 -17516.557 -17516.557 -17657.755 -17657.755 273.15759 273.15759 44054.499 44054.499 1520.5054 1520.5054 Loop time of 83.4483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.180 hours/ns, 11.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.223 | 83.223 | 83.223 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039236 | 0.039236 | 0.039236 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.20 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068.00 ave 6068 max 6068 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: 541084.0 ave 541084 max 541084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541084 Ave neighs/atom = 135.27100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91764705545, Press = 0.740412313179962 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17516.557 -17516.557 -17657.755 -17657.755 273.15759 273.15759 44054.499 44054.499 1520.5054 1520.5054 41000 -17514.627 -17514.627 -17657.275 -17657.275 275.96403 275.96403 44160.165 44160.165 -2793.3581 -2793.3581 Loop time of 83.9507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.320 hours/ns, 11.912 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 | 83.724 | 83.724 | 83.724 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039957 | 0.039957 | 0.039957 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16754 | 0.16754 | 0.16754 | 0.0 | 0.20 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6182.00 ave 6182 max 6182 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: 541144.0 ave 541144 max 541144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541144 Ave neighs/atom = 135.28600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892838234085, Press = 0.638561423728618 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17514.627 -17514.627 -17657.275 -17657.275 275.96403 275.96403 44160.165 44160.165 -2793.3581 -2793.3581 42000 -17521.212 -17521.212 -17659.35 -17659.35 267.23844 267.23844 44089.981 44089.981 -299.61524 -299.61524 Loop time of 83.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.204 hours/ns, 11.971 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.312 | 83.312 | 83.312 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039182 | 0.039182 | 0.039182 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16635 | 0.16635 | 0.16635 | 0.0 | 0.20 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102.00 ave 6102 max 6102 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: 540754.0 ave 540754 max 540754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540754 Ave neighs/atom = 135.18850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886899900427, Press = -1.67880629914605 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17521.212 -17521.212 -17659.35 -17659.35 267.23844 267.23844 44089.981 44089.981 -299.61524 -299.61524 43000 -17514.969 -17514.969 -17657.222 -17657.222 275.19869 275.19869 44069.392 44069.392 930.63119 930.63119 Loop time of 83.6484 on 1 procs for 1000 steps with 4000 atoms Performance: 1.033 ns/day, 23.236 hours/ns, 11.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.423 | 83.423 | 83.423 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039618 | 0.039618 | 0.039618 | 0.0 | 0.05 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.16699 | 0.16699 | 0.16699 | 0.0 | 0.20 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6190.00 ave 6190 max 6190 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: 541128.0 ave 541128 max 541128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541128 Ave neighs/atom = 135.28200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852845087817, Press = 0.429686511493487 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17514.969 -17514.969 -17657.222 -17657.222 275.19869 275.19869 44069.392 44069.392 930.63119 930.63119 44000 -17515.821 -17515.821 -17659.03 -17659.03 277.04803 277.04803 44107.932 44107.932 -862.72044 -862.72044 Loop time of 83.5291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.203 hours/ns, 11.972 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 | 83.303 | 83.303 | 83.303 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 0.05 Output | 6.51e-05 | 6.51e-05 | 6.51e-05 | 0.0 | 0.00 Modify | 0.16626 | 0.16626 | 0.16626 | 0.0 | 0.20 Other | | 0.02063 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6151.00 ave 6151 max 6151 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: 541246.0 ave 541246 max 541246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541246 Ave neighs/atom = 135.31150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865257231006, Press = 0.253910099465219 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.821 -17515.821 -17659.03 -17659.03 277.04803 277.04803 44107.932 44107.932 -862.72044 -862.72044 45000 -17515.418 -17515.418 -17654.608 -17654.608 269.27183 269.27183 44099.313 44099.313 -96.825164 -96.825164 Loop time of 83.1016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.084 hours/ns, 12.033 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.877 | 82.877 | 82.877 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039812 | 0.039812 | 0.039812 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16611 | 0.16611 | 0.16611 | 0.0 | 0.20 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 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: 540980.0 ave 540980 max 540980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540980 Ave neighs/atom = 135.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923821782636, Press = -0.910840344582342 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17515.418 -17515.418 -17654.608 -17654.608 269.27183 269.27183 44099.313 44099.313 -96.825164 -96.825164 46000 -17512.753 -17512.753 -17656.313 -17656.313 277.72679 277.72679 44045.922 44045.922 2004.6677 2004.6677 Loop time of 83.0844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.079 hours/ns, 12.036 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.86 | 82.86 | 82.86 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039518 | 0.039518 | 0.039518 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.20 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138.00 ave 6138 max 6138 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: 541140.0 ave 541140 max 541140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541140 Ave neighs/atom = 135.28500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936838570281, Press = 0.442610903361055 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17512.753 -17512.753 -17656.313 -17656.313 277.72679 277.72679 44045.922 44045.922 2004.6677 2004.6677 47000 -17519.001 -17519.001 -17662.19 -17662.19 277.00933 277.00933 44140.925 44140.925 -2497.2018 -2497.2018 Loop time of 82.8819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.023 hours/ns, 12.065 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 | 82.655 | 82.655 | 82.655 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039968 | 0.039968 | 0.039968 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.20 Other | | 0.01911 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149.00 ave 6149 max 6149 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: 541226.0 ave 541226 max 541226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541226 Ave neighs/atom = 135.30650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913864443139, Press = 1.13351402225713 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17519.001 -17519.001 -17662.19 -17662.19 277.00933 277.00933 44140.925 44140.925 -2497.2018 -2497.2018 48000 -17515.744 -17515.744 -17657.225 -17657.225 273.7053 273.7053 44122.161 44122.161 -1239.196 -1239.196 Loop time of 83.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.125 hours/ns, 12.012 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.022 | 83.022 | 83.022 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039504 | 0.039504 | 0.039504 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 0.20 Other | | 0.01922 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126.00 ave 6126 max 6126 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: 540698.0 ave 540698 max 540698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540698 Ave neighs/atom = 135.17450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912017364562, Press = -1.95329106277821 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17515.744 -17515.744 -17657.225 -17657.225 273.7053 273.7053 44122.161 44122.161 -1239.196 -1239.196 49000 -17518.689 -17518.689 -17658.076 -17658.076 269.65313 269.65313 44049.542 44049.542 1611.4687 1611.4687 Loop time of 82.5696 on 1 procs for 1000 steps with 4000 atoms Performance: 1.046 ns/day, 22.936 hours/ns, 12.111 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 | 82.345 | 82.345 | 82.345 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039641 | 0.039641 | 0.039641 | 0.0 | 0.05 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16639 | 0.16639 | 0.16639 | 0.0 | 0.20 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149.00 ave 6149 max 6149 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: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899744632574, Press = 0.239986224896176 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17518.689 -17518.689 -17658.076 -17658.076 269.65313 269.65313 44049.542 44049.542 1611.4687 1611.4687 50000 -17516.583 -17516.583 -17655.144 -17655.144 268.05694 268.05694 44105.597 44105.597 -417.98274 -417.98274 Loop time of 83.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.075 hours/ns, 12.038 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.845 | 82.845 | 82.845 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039899 | 0.039899 | 0.039899 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16687 | 0.16687 | 0.16687 | 0.0 | 0.20 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6197.00 ave 6197 max 6197 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: 541136.0 ave 541136 max 541136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541136 Ave neighs/atom = 135.28400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897378708243, Press = 0.514665814689761 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17516.583 -17516.583 -17655.144 -17655.144 268.05694 268.05694 44105.597 44105.597 -417.98274 -417.98274 51000 -17516.996 -17516.996 -17656.816 -17656.816 270.49087 270.49087 44103.651 44103.651 -459.23763 -459.23763 Loop time of 82.9792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.041 ns/day, 23.050 hours/ns, 12.051 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.754 | 82.754 | 82.754 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039376 | 0.039376 | 0.039376 | 0.0 | 0.05 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.16624 | 0.16624 | 0.16624 | 0.0 | 0.20 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094.00 ave 6094 max 6094 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: 540980.0 ave 540980 max 540980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540980 Ave neighs/atom = 135.24500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904615294684, Press = -0.557434522096301 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.996 -17516.996 -17656.816 -17656.816 270.49087 270.49087 44103.651 44103.651 -459.23763 -459.23763 52000 -17516.184 -17516.184 -17656.534 -17656.534 271.51642 271.51642 44046.962 44046.962 1890.0829 1890.0829 Loop time of 83.5091 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.197 hours/ns, 11.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.283 | 83.283 | 83.283 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039762 | 0.039762 | 0.039762 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.20 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6158.00 ave 6158 max 6158 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: 540936.0 ave 540936 max 540936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540936 Ave neighs/atom = 135.23400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894620104097, Press = 0.182418703773233 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17516.184 -17516.184 -17656.534 -17656.534 271.51642 271.51642 44046.962 44046.962 1890.0829 1890.0829 53000 -17516.46 -17516.46 -17657.718 -17657.718 273.2744 273.2744 44132.596 44132.596 -1730.1876 -1730.1876 Loop time of 83.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.189 hours/ns, 11.979 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.255 | 83.255 | 83.255 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0398 | 0.0398 | 0.0398 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.20 Other | | 0.01928 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144.00 ave 6144 max 6144 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: 541296.0 ave 541296 max 541296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541296 Ave neighs/atom = 135.32400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.89456028572, Press = 1.55565027247697 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17516.46 -17516.46 -17657.718 -17657.718 273.2744 273.2744 44132.596 44132.596 -1730.1876 -1730.1876 54000 -17514.751 -17514.751 -17655.616 -17655.616 272.5127 272.5127 44119.23 44119.23 -985.85233 -985.85233 Loop time of 83.2976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.138 hours/ns, 12.005 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 | 83.073 | 83.073 | 83.073 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03984 | 0.03984 | 0.03984 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.20 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6181.00 ave 6181 max 6181 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: 540924.0 ave 540924 max 540924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540924 Ave neighs/atom = 135.23100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86931224289, Press = -0.815858682264594 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17514.751 -17514.751 -17655.616 -17655.616 272.5127 272.5127 44119.23 44119.23 -985.85233 -985.85233 55000 -17515.115 -17515.115 -17655.003 -17655.003 270.62259 270.62259 44065.102 44065.102 1279.5369 1279.5369 Loop time of 83.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.039 ns/day, 23.104 hours/ns, 12.023 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.948 | 82.948 | 82.948 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039585 | 0.039585 | 0.039585 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16836 | 0.16836 | 0.16836 | 0.0 | 0.20 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108.00 ave 6108 max 6108 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: 540946.0 ave 540946 max 540946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540946 Ave neighs/atom = 135.23650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852194702821, Press = 0.141884099805966 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.115 -17515.115 -17655.003 -17655.003 270.62259 270.62259 44065.102 44065.102 1279.5369 1279.5369 56000 -17511.787 -17511.787 -17656.01 -17656.01 279.01035 279.01035 44116.72 44116.72 -896.23377 -896.23377 Loop time of 80.218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.283 hours/ns, 12.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.997 | 79.997 | 79.997 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038963 | 0.038963 | 0.038963 | 0.0 | 0.05 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.20 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6186.00 ave 6186 max 6186 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: 541206.0 ave 541206 max 541206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541206 Ave neighs/atom = 135.30150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849572714554, Press = 0.484667628987739 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17511.787 -17511.787 -17656.01 -17656.01 279.01035 279.01035 44116.72 44116.72 -896.23377 -896.23377 57000 -17517.422 -17517.422 -17658.798 -17658.798 273.50093 273.50093 44099.986 44099.986 -647.18688 -647.18688 Loop time of 80.3547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.321 hours/ns, 12.445 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 | 80.136 | 80.136 | 80.136 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038278 | 0.038278 | 0.038278 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.20 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140.00 ave 6140 max 6140 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: 540920.0 ave 540920 max 540920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540920 Ave neighs/atom = 135.23000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880764497028, Press = -0.705338617340352 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.422 -17517.422 -17658.798 -17658.798 273.50093 273.50093 44099.986 44099.986 -647.18688 -647.18688 58000 -17516.401 -17516.401 -17658.973 -17658.973 275.81414 275.81414 44022.14 44022.14 2674.5192 2674.5192 Loop time of 80.5746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.382 hours/ns, 12.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.355 | 80.355 | 80.355 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038532 | 0.038532 | 0.038532 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.20 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135.00 ave 6135 max 6135 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: 540972.0 ave 540972 max 540972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540972 Ave neighs/atom = 135.24300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897306971069, Press = 0.188775571894489 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17516.401 -17516.401 -17658.973 -17658.973 275.81414 275.81414 44022.14 44022.14 2674.5192 2674.5192 59000 -17520.354 -17520.354 -17660.127 -17660.127 270.40197 270.40197 44120.199 44120.199 -1540.6432 -1540.6432 Loop time of 80.247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.291 hours/ns, 12.462 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 | 80.028 | 80.028 | 80.028 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.20 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163.00 ave 6163 max 6163 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: 541310.0 ave 541310 max 541310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541310 Ave neighs/atom = 135.32750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899930313117, Press = 1.01816408134023 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17520.354 -17520.354 -17660.127 -17660.127 270.40197 270.40197 44120.199 44120.199 -1540.6432 -1540.6432 60000 -17514.492 -17514.492 -17657.765 -17657.765 277.17004 277.17004 44103.651 44103.651 -529.97497 -529.97497 Loop time of 79.5254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.306 | 79.306 | 79.306 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038542 | 0.038542 | 0.038542 | 0.0 | 0.05 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.20 Other | | 0.01832 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160.00 ave 6160 max 6160 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: 540786.0 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.19650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878247209884, Press = -0.215314364420318 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17514.492 -17514.492 -17657.765 -17657.765 277.17004 277.17004 44103.651 44103.651 -529.97497 -529.97497 61000 -17522.516 -17522.516 -17659.752 -17659.752 265.49352 265.49352 44060.29 44060.29 923.51099 923.51099 Loop time of 80.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.075 ns/day, 22.332 hours/ns, 12.439 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 | 80.175 | 80.175 | 80.175 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16276 | 0.16276 | 0.16276 | 0.0 | 0.20 Other | | 0.01845 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079.00 ave 6079 max 6079 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: 540902.0 ave 540902 max 540902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540902 Ave neighs/atom = 135.22550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868668274406, Press = 0.00539164306138095 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17522.516 -17522.516 -17659.752 -17659.752 265.49352 265.49352 44060.29 44060.29 923.51099 923.51099 62000 -17513.748 -17513.748 -17656.264 -17656.264 275.70673 275.70673 44103.85 44103.85 -438.73534 -438.73534 Loop time of 80.153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.265 hours/ns, 12.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.934 | 79.934 | 79.934 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038426 | 0.038426 | 0.038426 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.20 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6137.00 ave 6137 max 6137 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: 541142.0 ave 541142 max 541142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541142 Ave neighs/atom = 135.28550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.859778649708, Press = 0.5559878715279 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17513.748 -17513.748 -17656.264 -17656.264 275.70673 275.70673 44103.85 44103.85 -438.73534 -438.73534 63000 -17517.377 -17517.377 -17655.529 -17655.529 267.26313 267.26313 44135.613 44135.613 -1762.2063 -1762.2063 Loop time of 79.8625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.184 hours/ns, 12.522 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 | 79.643 | 79.643 | 79.643 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038307 | 0.038307 | 0.038307 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16245 | 0.16245 | 0.16245 | 0.0 | 0.20 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6110.00 ave 6110 max 6110 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: 540988.0 ave 540988 max 540988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540988 Ave neighs/atom = 135.24700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857076223001, Press = -0.625584987812805 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17517.377 -17517.377 -17655.529 -17655.529 267.26313 267.26313 44135.613 44135.613 -1762.2063 -1762.2063 64000 -17513.172 -17513.172 -17656.758 -17656.758 277.77767 277.77767 44029.4 44029.4 2589.2668 2589.2668 Loop time of 79.8691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.186 hours/ns, 12.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.65 | 79.65 | 79.65 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038044 | 0.038044 | 0.038044 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.20 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101.00 ave 6101 max 6101 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: 540838.0 ave 540838 max 540838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540838 Ave neighs/atom = 135.20950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8665904384, Press = -0.458909016194488 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17513.172 -17513.172 -17656.758 -17656.758 277.77767 277.77767 44029.4 44029.4 2589.2668 2589.2668 65000 -17517.248 -17517.248 -17658.582 -17658.582 273.42097 273.42097 44085.618 44085.618 49.16171 49.16171 Loop time of 79.9021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.195 hours/ns, 12.515 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.684 | 79.684 | 79.684 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038284 | 0.038284 | 0.038284 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16162 | 0.16162 | 0.16162 | 0.0 | 0.20 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6157.00 ave 6157 max 6157 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: 541326.0 ave 541326 max 541326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541326 Ave neighs/atom = 135.33150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887127929954, Press = 0.829805937615516 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17517.248 -17517.248 -17658.582 -17658.582 273.42097 273.42097 44085.618 44085.618 49.16171 49.16171 66000 -17517.929 -17517.929 -17658.367 -17658.367 271.68692 271.68692 44129.657 44129.657 -1737.1633 -1737.1633 Loop time of 79.802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.083 ns/day, 22.167 hours/ns, 12.531 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 | 79.582 | 79.582 | 79.582 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038108 | 0.038108 | 0.038108 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.20 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6142.00 ave 6142 max 6142 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: 541188.0 ave 541188 max 541188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541188 Ave neighs/atom = 135.29700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908958095827, Press = -0.165820799907956 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17517.929 -17517.929 -17658.367 -17658.367 271.68692 271.68692 44129.657 44129.657 -1737.1633 -1737.1633 67000 -17518.659 -17518.659 -17658.55 -17658.55 270.62881 270.62881 44056.747 44056.747 1178.1105 1178.1105 Loop time of 79.9836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.218 hours/ns, 12.503 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.764 | 79.764 | 79.764 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038257 | 0.038257 | 0.038257 | 0.0 | 0.05 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.1622 | 0.1622 | 0.1622 | 0.0 | 0.20 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6123.00 ave 6123 max 6123 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: 540926.0 ave 540926 max 540926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540926 Ave neighs/atom = 135.23150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90491529378, Press = -0.401661701079117 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17518.659 -17518.659 -17658.55 -17658.55 270.62881 270.62881 44056.747 44056.747 1178.1105 1178.1105 68000 -17516.292 -17516.292 -17657.986 -17657.986 274.1156 274.1156 44070.989 44070.989 673.29198 673.29198 Loop time of 79.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.213 hours/ns, 12.505 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 | 79.75 | 79.75 | 79.75 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.20 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118.00 ave 6118 max 6118 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: 541222.0 ave 541222 max 541222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541222 Ave neighs/atom = 135.30550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904686003627, Press = 0.586323627741337 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17516.292 -17516.292 -17657.986 -17657.986 274.1156 274.1156 44070.989 44070.989 673.29198 673.29198 69000 -17517.64 -17517.64 -17658.658 -17658.658 272.80879 272.80879 44126.95 44126.95 -1721.9164 -1721.9164 Loop time of 80.019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.228 hours/ns, 12.497 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 | 79.795 | 79.795 | 79.795 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038725 | 0.038725 | 0.038725 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.21 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179.00 ave 6179 max 6179 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: 541200.0 ave 541200 max 541200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541200 Ave neighs/atom = 135.30000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876861589138, Press = 0.219531862925137 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17517.64 -17517.64 -17658.658 -17658.658 272.80879 272.80879 44126.95 44126.95 -1721.9164 -1721.9164 70000 -17516.245 -17516.245 -17655.124 -17655.124 268.67118 268.67118 44081.66 44081.66 533.40166 533.40166 Loop time of 79.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.088 ns/day, 22.061 hours/ns, 12.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.202 | 79.202 | 79.202 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.20 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089.00 ave 6089 max 6089 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: 540922.0 ave 540922 max 540922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540922 Ave neighs/atom = 135.23050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884589458577, Press = -0.879812744940885 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17516.245 -17516.245 -17655.124 -17655.124 268.67118 268.67118 44081.66 44081.66 533.40166 533.40166 71000 -17516.472 -17516.472 -17656.485 -17656.485 270.86465 270.86465 44037.069 44037.069 2268.6314 2268.6314 Loop time of 80.576 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.382 hours/ns, 12.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.357 | 80.357 | 80.357 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16234 | 0.16234 | 0.16234 | 0.0 | 0.20 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6153.00 ave 6153 max 6153 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: 541132.0 ave 541132 max 541132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541132 Ave neighs/atom = 135.28300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879244764055, Press = 0.883532031013329 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17516.472 -17516.472 -17656.485 -17656.485 270.86465 270.86465 44037.069 44037.069 2268.6314 2268.6314 72000 -17512.003 -17512.003 -17654.626 -17654.626 275.91548 275.91548 44126.564 44126.564 -1179.4002 -1179.4002 Loop time of 80.543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.373 hours/ns, 12.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.323 | 80.323 | 80.323 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038458 | 0.038458 | 0.038458 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 0.20 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087.00 ave 6087 max 6087 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: 541294.0 ave 541294 max 541294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541294 Ave neighs/atom = 135.32350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911749653099, Press = 0.386280941979254 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17512.003 -17512.003 -17654.626 -17654.626 275.91548 275.91548 44126.564 44126.564 -1179.4002 -1179.4002 73000 -17514.009 -17514.009 -17655.573 -17655.573 273.86554 273.86554 44094.951 44094.951 -88.999074 -88.999074 Loop time of 79.9147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.199 hours/ns, 12.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.69 | 79.69 | 79.69 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.05 Output | 3.84e-05 | 3.84e-05 | 3.84e-05 | 0.0 | 0.00 Modify | 0.1671 | 0.1671 | 0.1671 | 0.0 | 0.21 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148.00 ave 6148 max 6148 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: 540994.0 ave 540994 max 540994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540994 Ave neighs/atom = 135.24850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.912722870415, Press = -0.261573730260393 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17514.009 -17514.009 -17655.573 -17655.573 273.86554 273.86554 44094.951 44094.951 -88.999074 -88.999074 74000 -17513.374 -17513.374 -17655.754 -17655.754 275.44306 275.44306 44077.514 44077.514 671.36277 671.36277 Loop time of 80.2523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.292 hours/ns, 12.461 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 | 80.032 | 80.032 | 80.032 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0386 | 0.0386 | 0.0386 | 0.0 | 0.05 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.20 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152.00 ave 6152 max 6152 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: 541170.0 ave 541170 max 541170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541170 Ave neighs/atom = 135.29250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918410603762, Press = 0.208089695945197 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17513.374 -17513.374 -17655.754 -17655.754 275.44306 275.44306 44077.514 44077.514 671.36277 671.36277 75000 -17522.517 -17522.517 -17659.289 -17659.289 264.5962 264.5962 44108.399 44108.399 -1111.4549 -1111.4549 Loop time of 80.1885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.275 hours/ns, 12.471 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.968 | 79.968 | 79.968 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16292 | 0.16292 | 0.16292 | 0.0 | 0.20 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6154.00 ave 6154 max 6154 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: 541292.0 ave 541292 max 541292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541292 Ave neighs/atom = 135.32300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903114520562, Press = 0.470471032212582 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17522.517 -17522.517 -17659.289 -17659.289 264.5962 264.5962 44108.399 44108.399 -1111.4549 -1111.4549 76000 -17515.716 -17515.716 -17656.412 -17656.412 272.18676 272.18676 44129.872 44129.872 -1546.3025 -1546.3025 Loop time of 79.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.185 hours/ns, 12.521 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 | 79.646 | 79.646 | 79.646 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03818 | 0.03818 | 0.03818 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.21 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6128.00 ave 6128 max 6128 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: 541036.0 ave 541036 max 541036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541036 Ave neighs/atom = 135.25900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890040878347, Press = -1.25252889110499 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17515.716 -17515.716 -17656.412 -17656.412 272.18676 272.18676 44129.872 44129.872 -1546.3025 -1546.3025 77000 -17518.924 -17518.924 -17659.047 -17659.047 271.07678 271.07678 44027.486 44027.486 2355.4346 2355.4346 Loop time of 80.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.230 hours/ns, 12.496 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 | 79.809 | 79.809 | 79.809 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03825 | 0.03825 | 0.03825 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.20 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129.00 ave 6129 max 6129 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: 540986.0 ave 540986 max 540986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540986 Ave neighs/atom = 135.24650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895207913087, Press = 0.201622048528308 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17518.924 -17518.924 -17659.047 -17659.047 271.07678 271.07678 44027.486 44027.486 2355.4346 2355.4346 78000 -17514.818 -17514.818 -17657.595 -17657.595 276.2114 276.2114 44122.428 44122.428 -1356.0258 -1356.0258 Loop time of 80.2159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.282 hours/ns, 12.466 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 | 79.996 | 79.996 | 79.996 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.05 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.20 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6165.00 ave 6165 max 6165 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: 541390.0 ave 541390 max 541390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541390 Ave neighs/atom = 135.34750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910943507338, Press = 0.682678673516799 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17514.818 -17514.818 -17657.595 -17657.595 276.2114 276.2114 44122.428 44122.428 -1356.0258 -1356.0258 79000 -17517.662 -17517.662 -17658.329 -17658.329 272.12942 272.12942 44102.432 44102.432 -630.15814 -630.15814 Loop time of 80.0313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.231 hours/ns, 12.495 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.809 | 79.809 | 79.809 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.21 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090.00 ave 6090 max 6090 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: 541010.0 ave 541010 max 541010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541010 Ave neighs/atom = 135.25250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92477828367, Press = -0.35271145877012 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17517.662 -17517.662 -17658.329 -17658.329 272.12942 272.12942 44102.432 44102.432 -630.15814 -630.15814 80000 -17511.871 -17511.871 -17656.877 -17656.877 280.5243 280.5243 44071.526 44071.526 935.12924 935.12924 Loop time of 80.1918 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.275 hours/ns, 12.470 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 | 79.972 | 79.972 | 79.972 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038629 | 0.038629 | 0.038629 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.20 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6129.00 ave 6129 max 6129 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: 541078.0 ave 541078 max 541078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541078 Ave neighs/atom = 135.26950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944784086241, Press = 0.177502338354933 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17511.871 -17511.871 -17656.877 -17656.877 280.5243 280.5243 44071.526 44071.526 935.12924 935.12924 81000 -17517.577 -17517.577 -17657.156 -17657.156 270.0243 270.0243 44088.602 44088.602 84.643618 84.643618 Loop time of 79.9974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.221 hours/ns, 12.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.779 | 79.779 | 79.779 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038392 | 0.038392 | 0.038392 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16186 | 0.16186 | 0.16186 | 0.0 | 0.20 Other | | 0.01846 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109.00 ave 6109 max 6109 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: 541192.0 ave 541192 max 541192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541192 Ave neighs/atom = 135.29800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.962413135441, Press = 0.439806504710008 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17517.577 -17517.577 -17657.156 -17657.156 270.0243 270.0243 44088.602 44088.602 84.643618 84.643618 82000 -17514.986 -17514.986 -17656.795 -17656.795 274.33855 274.33855 44132.843 44132.843 -1595.7357 -1595.7357 Loop time of 80.1426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.262 hours/ns, 12.478 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.924 | 79.924 | 79.924 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16231 | 0.16231 | 0.16231 | 0.0 | 0.20 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107.00 ave 6107 max 6107 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: 541162.0 ave 541162 max 541162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541162 Ave neighs/atom = 135.29050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.983684845203, Press = -0.2608739707425 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17514.986 -17514.986 -17656.795 -17656.795 274.33855 274.33855 44132.843 44132.843 -1595.7357 -1595.7357 83000 -17514.837 -17514.837 -17656.777 -17656.777 274.59233 274.59233 44035.937 44035.937 2374.997 2374.997 Loop time of 79.977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.216 hours/ns, 12.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.758 | 79.758 | 79.758 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038568 | 0.038568 | 0.038568 | 0.0 | 0.05 Output | 6.9e-05 | 6.9e-05 | 6.9e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 0.20 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6122.00 ave 6122 max 6122 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: 540898.0 ave 540898 max 540898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540898 Ave neighs/atom = 135.22450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.970840060746, Press = -0.520334796474932 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17514.837 -17514.837 -17656.777 -17656.777 274.59233 274.59233 44035.937 44035.937 2374.997 2374.997 84000 -17521.886 -17521.886 -17660.23 -17660.23 267.63462 267.63462 44070.219 44070.219 488.42259 488.42259 Loop time of 80.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.291 hours/ns, 12.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.027 | 80.027 | 80.027 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03878 | 0.03878 | 0.03878 | 0.0 | 0.05 Output | 3.89e-05 | 3.89e-05 | 3.89e-05 | 0.0 | 0.00 Modify | 0.16334 | 0.16334 | 0.16334 | 0.0 | 0.20 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6173.00 ave 6173 max 6173 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: 541242.0 ave 541242 max 541242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541242 Ave neighs/atom = 135.31050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957742109565, Press = 0.861349540010893 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17521.886 -17521.886 -17660.23 -17660.23 267.63462 267.63462 44070.219 44070.219 488.42259 488.42259 85000 -17515.832 -17515.832 -17656.71 -17656.71 272.5388 272.5388 44129.522 44129.522 -1554.8594 -1554.8594 Loop time of 79.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.207 hours/ns, 12.509 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.725 | 79.725 | 79.725 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038067 | 0.038067 | 0.038067 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.20 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097.00 ave 6097 max 6097 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: 541122.0 ave 541122 max 541122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541122 Ave neighs/atom = 135.28050 Neighbor list builds = 0 Dangerous builds = 0 44090.4321403311 LAMMPS calculation completed