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 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.7683 3453.7683 1000 -17508.879 -17508.879 -17649.246 -17649.246 271.55122 271.55122 44136.4 44136.4 -1137.0155 -1137.0155 Loop time of 98.6901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.414 hours/ns, 10.133 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.445 | 98.445 | 98.445 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03969 | 0.03969 | 0.03969 | 0.0 | 0.04 Output | 4.84e-05 | 4.84e-05 | 4.84e-05 | 0.0 | 0.00 Modify | 0.18297 | 0.18297 | 0.18297 | 0.0 | 0.19 Other | | 0.02197 | | | 0.02 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 -17508.879 -17508.879 -17649.246 -17649.246 271.55122 271.55122 44136.4 44136.4 -1137.0155 -1137.0155 2000 -17516.944 -17516.944 -17659.373 -17659.373 275.53686 275.53686 44096.34 44096.34 -382.76575 -382.76575 Loop time of 100.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.006 hours/ns, 9.919 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.56 | 100.56 | 100.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062215 | 0.062215 | 0.062215 | 0.0 | 0.06 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.17 Other | | 0.02576 | | | 0.03 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: 540954.0 ave 540954 max 540954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540954 Ave neighs/atom = 135.23850 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 -17516.944 -17516.944 -17659.373 -17659.373 275.53686 275.53686 44096.34 44096.34 -382.76575 -382.76575 3000 -17516.423 -17516.423 -17658.607 -17658.607 275.06361 275.06361 44062.89 44062.89 1073.0556 1073.0556 Loop time of 99.0544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.515 hours/ns, 10.095 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.82 | 98.82 | 98.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041492 | 0.041492 | 0.041492 | 0.0 | 0.04 Output | 5.5e-05 | 5.5e-05 | 5.5e-05 | 0.0 | 0.00 Modify | 0.17226 | 0.17226 | 0.17226 | 0.0 | 0.17 Other | | 0.02012 | | | 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: 540890.0 ave 540890 max 540890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540890 Ave neighs/atom = 135.22250 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 -17516.423 -17516.423 -17658.607 -17658.607 275.06361 275.06361 44062.89 44062.89 1073.0556 1073.0556 4000 -17514.132 -17514.132 -17656.543 -17656.543 275.5049 275.5049 44117.146 44117.146 -981.27934 -981.27934 Loop time of 100.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.943 hours/ns, 9.941 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.35 | 100.35 | 100.35 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04062 | 0.04062 | 0.04062 | 0.0 | 0.04 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.18384 | 0.18384 | 0.18384 | 0.0 | 0.18 Other | | 0.02015 | | | 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: 541096.0 ave 541096 max 541096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541096 Ave neighs/atom = 135.27400 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 -17514.132 -17514.132 -17656.543 -17656.543 275.5049 275.5049 44117.146 44117.146 -981.27934 -981.27934 5000 -17518.809 -17518.809 -17660.899 -17660.899 274.88132 274.88132 44088.433 44088.433 -267.16671 -267.16671 Loop time of 100.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.861 ns/day, 27.867 hours/ns, 9.968 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.07 | 100.07 | 100.07 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041208 | 0.041208 | 0.041208 | 0.0 | 0.04 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18374 | 0.18374 | 0.18374 | 0.0 | 0.18 Other | | 0.02042 | | | 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: 540978.0 ave 540978 max 540978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540978 Ave neighs/atom = 135.24450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.531691750516, Press = -380.749484454317 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 -17518.809 -17518.809 -17660.899 -17660.899 274.88132 274.88132 44088.433 44088.433 -267.16671 -267.16671 6000 -17513.33 -17513.33 -17655.541 -17655.541 275.11658 275.11658 44054.637 44054.637 1660.6306 1660.6306 Loop time of 98.4781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.355 hours/ns, 10.155 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.247 | 98.247 | 98.247 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040991 | 0.040991 | 0.040991 | 0.0 | 0.04 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 0.17 Other | | 0.02032 | | | 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: 541012.0 ave 541012 max 541012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541012 Ave neighs/atom = 135.25300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.780834036184, Press = 6.00906596836366 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 -17513.33 -17513.33 -17655.541 -17655.541 275.11658 275.11658 44054.637 44054.637 1660.6306 1660.6306 7000 -17519.045 -17519.045 -17661.592 -17661.592 275.76701 275.76701 44131.034 44131.034 -2019.6401 -2019.6401 Loop time of 100.88 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.022 hours/ns, 9.913 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.64 | 100.64 | 100.64 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041035 | 0.041035 | 0.041035 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18153 | 0.18153 | 0.18153 | 0.0 | 0.18 Other | | 0.02026 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6196.00 ave 6196 max 6196 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: 541168.0 ave 541168 max 541168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541168 Ave neighs/atom = 135.29200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050120195366, Press = 11.1554972090699 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 -17519.045 -17519.045 -17661.592 -17661.592 275.76701 275.76701 44131.034 44131.034 -2019.6401 -2019.6401 8000 -17515.287 -17515.287 -17658.406 -17658.406 276.8726 276.8726 44116.322 44116.322 -1125.7174 -1125.7174 Loop time of 95.9527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.654 hours/ns, 10.422 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 | 95.613 | 95.613 | 95.613 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060159 | 0.060159 | 0.060159 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25913 | 0.25913 | 0.25913 | 0.0 | 0.27 Other | | 0.01998 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082.00 ave 6082 max 6082 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: 540820.0 ave 540820 max 540820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540820 Ave neighs/atom = 135.20500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944066528153, Press = -24.5879654366969 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 -17515.287 -17515.287 -17658.406 -17658.406 276.8726 276.8726 44116.322 44116.322 -1125.7174 -1125.7174 9000 -17520.423 -17520.423 -17658.187 -17658.187 266.51326 266.51326 44048.808 44048.808 1610.2561 1610.2561 Loop time of 103.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.871 hours/ns, 9.621 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.69 | 103.69 | 103.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040216 | 0.040216 | 0.040216 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1877 | 0.1877 | 0.1877 | 0.0 | 0.18 Other | | 0.02002 | | | 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 Hn 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 = 252.637420704544, Press = 2.76580009615333 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 104.957 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.155 hours/ns, 9.528 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.71 | 104.71 | 104.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03979 | 0.03979 | 0.03979 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.18637 | 0.18637 | 0.18637 | 0.0 | 0.18 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: 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 = 252.559143097848, Press = 1.91708079385749 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 101.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.177 hours/ns, 9.858 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.15 | 101.15 | 101.15 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081045 | 0.081045 | 0.081045 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18597 | 0.18597 | 0.18597 | 0.0 | 0.18 Other | | 0.01947 | | | 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 = 252.471602832545, Press = -2.49180901559323 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 44045.963 478.70018 478.70018 Loop time of 101.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.852 ns/day, 28.164 hours/ns, 9.863 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.04 | 101.04 | 101.04 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060251 | 0.060251 | 0.060251 | 0.0 | 0.06 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.24849 | 0.24849 | 0.24849 | 0.0 | 0.25 Other | | 0.03941 | | | 0.04 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 = 252.741521592611, Press = 6.1209542583673 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 44045.963 478.70018 478.70018 13000 -17535.639 -17535.639 -17665.756 -17665.756 251.72132 251.72132 44061.623 44061.623 148.03327 148.03327 Loop time of 100.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.827 hours/ns, 9.982 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.906 | 99.906 | 99.906 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060828 | 0.060828 | 0.060828 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18987 | 0.18987 | 0.18987 | 0.0 | 0.19 Other | | 0.01958 | | | 0.02 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 = 252.857784541187, Press = -3.31249427579057 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 -673.95607 -673.95607 Loop time of 101.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.297 hours/ns, 9.817 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.6 | 101.6 | 101.6 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040014 | 0.040014 | 0.040014 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20764 | 0.20764 | 0.20764 | 0.0 | 0.20 Other | | 0.01953 | | | 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 = 252.8561650047, Press = 4.68725229126388 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 -673.95607 -673.95607 15000 -17534.685 -17534.685 -17666.032 -17666.032 254.09884 254.09884 44029.021 44029.021 1472.1836 1472.1836 Loop time of 105.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.818 ns/day, 29.353 hours/ns, 9.463 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 | 105.42 | 105.42 | 105.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040751 | 0.040751 | 0.040751 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18852 | 0.18852 | 0.18852 | 0.0 | 0.18 Other | | 0.01965 | | | 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 = 252.922176810005, Press = -2.14180820723444 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 -2395.779 -2395.779 Loop time of 100.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.857 ns/day, 28.000 hours/ns, 9.921 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.55 | 100.55 | 100.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040322 | 0.040322 | 0.040322 | 0.0 | 0.04 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18591 | 0.18591 | 0.18591 | 0.0 | 0.18 Other | | 0.01933 | | | 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 = 252.973076505, Press = 0.779897755174683 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 -2395.779 -2395.779 17000 -17536.425 -17536.425 -17667.776 -17667.776 254.10832 254.10832 43996.836 43996.836 2560.8004 2560.8004 Loop time of 99.9951 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.776 hours/ns, 10.000 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.747 | 99.747 | 99.747 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040069 | 0.040069 | 0.040069 | 0.0 | 0.04 Output | 4.06e-05 | 4.06e-05 | 4.06e-05 | 0.0 | 0.00 Modify | 0.18821 | 0.18821 | 0.18821 | 0.0 | 0.19 Other | | 0.01997 | | | 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: 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 = 253.039433715255, Press = 2.75937859202407 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 -1093.9702 -1093.9702 Loop time of 100.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.047 hours/ns, 9.904 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.69 | 100.69 | 100.69 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039983 | 0.039983 | 0.039983 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22322 | 0.22322 | 0.22322 | 0.0 | 0.22 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: 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 = 252.968698081079, Press = -1.49859017845553 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 -1093.9702 -1093.9702 19000 -17540.493 -17540.493 -17670.803 -17670.803 252.09346 252.09346 44050.405 44050.405 80.493875 80.493875 Loop time of 99.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.645 hours/ns, 10.048 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.285 | 99.285 | 99.285 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041862 | 0.041862 | 0.041862 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.17717 | 0.17717 | 0.17717 | 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: 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 = 252.909552075995, Press = 1.7329242085641 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 80.493875 80.493875 20000 -17534.537 -17534.537 -17666.238 -17666.238 254.7835 254.7835 44064.103 44064.103 -8.5901751 -8.5901751 Loop time of 102.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.593 hours/ns, 9.715 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.7 | 102.7 | 102.7 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042448 | 0.042448 | 0.042448 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16814 | 0.16814 | 0.16814 | 0.0 | 0.16 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: 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 = 252.920012039117, Press = -0.920416626880988 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 -17666.238 254.7835 254.7835 44064.103 44064.103 -8.5901751 -8.5901751 21000 -17534.441 -17534.441 -17667.261 -17667.261 256.95045 256.95045 44081.033 44081.033 -762.31265 -762.31265 Loop time of 98.4934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.359 hours/ns, 10.153 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.244 | 98.244 | 98.244 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041222 | 0.041222 | 0.041222 | 0.0 | 0.04 Output | 6.54e-05 | 6.54e-05 | 6.54e-05 | 0.0 | 0.00 Modify | 0.18837 | 0.18837 | 0.18837 | 0.0 | 0.19 Other | | 0.01966 | | | 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: 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 = 252.942274929107, Press = 2.43136860278503 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 -17667.261 256.95045 256.95045 44081.033 44081.033 -762.31265 -762.31265 22000 -17539.069 -17539.069 -17669.98 -17669.98 253.25625 253.25625 44005.065 44005.065 2051.9045 2051.9045 Loop time of 96.5161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.810 hours/ns, 10.361 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 | 96.267 | 96.267 | 96.267 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059744 | 0.059744 | 0.059744 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.1698 | 0.1698 | 0.1698 | 0.0 | 0.18 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: 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 = 253.047443054961, Press = -1.80071218587381 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 -17669.98 253.25625 253.25625 44005.065 44005.065 2051.9045 2051.9045 23000 -17535.608 -17535.608 -17666.796 -17666.796 253.79177 253.79177 44107.666 44107.666 -1896.0802 -1896.0802 Loop time of 92.0207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.561 hours/ns, 10.867 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.756 | 91.756 | 91.756 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040201 | 0.040201 | 0.040201 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18285 | 0.18285 | 0.18285 | 0.0 | 0.20 Other | | 0.04195 | | | 0.05 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 = 253.03657402851, Press = 0.512454833540073 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 -17535.608 -17535.608 -17666.796 -17666.796 253.79177 253.79177 44107.666 44107.666 -1896.0802 -1896.0802 24000 -17540.668 -17540.668 -17670.918 -17670.918 251.97871 251.97871 44020.293 44020.293 1250.3836 1250.3836 Loop time of 93.0535 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.848 hours/ns, 10.747 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.823 | 92.823 | 92.823 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040222 | 0.040222 | 0.040222 | 0.0 | 0.04 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.17081 | 0.17081 | 0.17081 | 0.0 | 0.18 Other | | 0.01918 | | | 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 = 253.030205438345, Press = 0.974433469386184 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 -17540.668 -17540.668 -17670.918 -17670.918 251.97871 251.97871 44020.293 44020.293 1250.3836 1250.3836 25000 -17535.929 -17535.929 -17667.529 -17667.529 254.5888 254.5888 44079.78 44079.78 -802.88213 -802.88213 Loop time of 92.9263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.813 hours/ns, 10.761 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.659 | 92.659 | 92.659 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040217 | 0.040217 | 0.040217 | 0.0 | 0.04 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.20736 | 0.20736 | 0.20736 | 0.0 | 0.22 Other | | 0.01956 | | | 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 = 252.994677846826, Press = -0.575164172967699 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 44079.78 44079.78 -802.88213 -802.88213 26000 -17535.9 -17535.9 -17665.068 -17665.068 249.88458 249.88458 44049.943 44049.943 605.9123 605.9123 Loop time of 95.4675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.519 hours/ns, 10.475 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.219 | 95.219 | 95.219 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040758 | 0.040758 | 0.040758 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18834 | 0.18834 | 0.18834 | 0.0 | 0.20 Other | | 0.01967 | | | 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 = 253.090908939749, Press = 0.961628028055043 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 -17535.9 -17535.9 -17665.068 -17665.068 249.88458 249.88458 44049.943 44049.943 605.9123 605.9123 27000 -17536.834 -17536.834 -17668.163 -17668.163 254.06491 254.06491 44063.352 44063.352 -230.09257 -230.09257 Loop time of 88.8454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.972 ns/day, 24.679 hours/ns, 11.256 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.619 | 88.619 | 88.619 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040549 | 0.040549 | 0.040549 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.19 Other | | 0.01942 | | | 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 44059.3312193023 LAMMPS calculation completed 22517734 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 -17513.82 -17513.82 -17655.085 -17655.085 273.28701 273.28701 44089.557 44089.557 306.99879 306.99879 28000 -17517.235 -17517.235 -17660.025 -17660.025 276.23678 276.23678 44071.676 44071.676 600.42332 600.42332 Loop time of 82.4228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.895 hours/ns, 12.133 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.198 | 82.198 | 82.198 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040724 | 0.040724 | 0.040724 | 0.0 | 0.05 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.16436 | 0.16436 | 0.16436 | 0.0 | 0.20 Other | | 0.01989 | | | 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 = 272.68592647688, Press = 1.27081920406958 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 -17517.235 -17517.235 -17660.025 -17660.025 276.23678 276.23678 44071.676 44071.676 600.42332 600.42332 29000 -17511.867 -17511.867 -17655.319 -17655.319 277.51796 277.51796 44172.28 44172.28 -3041.775 -3041.775 Loop time of 82.2914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.859 hours/ns, 12.152 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 | 82.066 | 82.066 | 82.066 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039849 | 0.039849 | 0.039849 | 0.0 | 0.05 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.16592 | 0.16592 | 0.16592 | 0.0 | 0.20 Other | | 0.02005 | | | 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: 541032.0 ave 541032 max 541032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541032 Ave neighs/atom = 135.25800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.748099040917, Press = -0.682571080977647 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 -17511.867 -17511.867 -17655.319 -17655.319 277.51796 277.51796 44172.28 44172.28 -3041.775 -3041.775 30000 -17515.755 -17515.755 -17657.459 -17657.459 274.136 274.136 44073.054 44073.054 715.85054 715.85054 Loop time of 81.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.725 hours/ns, 12.223 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 | 81.584 | 81.584 | 81.584 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040145 | 0.040145 | 0.040145 | 0.0 | 0.05 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.20 Other | | 0.0199 | | | 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: 540616.0 ave 540616 max 540616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540616 Ave neighs/atom = 135.15400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723523990777, Press = -1.85151044948366 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 -17515.755 -17515.755 -17657.459 -17657.459 274.136 274.136 44073.054 44073.054 715.85054 715.85054 31000 -17519.383 -17519.383 -17660.161 -17660.161 272.34512 272.34512 44067.4 44067.4 710.97831 710.97831 Loop time of 81.9328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.759 hours/ns, 12.205 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 | 81.708 | 81.708 | 81.708 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039749 | 0.039749 | 0.039749 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.20 Other | | 0.02009 | | | 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: 540974.0 ave 540974 max 540974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540974 Ave neighs/atom = 135.24350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.709827899837, Press = 0.549545754889462 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 -17519.383 -17519.383 -17660.161 -17660.161 272.34512 272.34512 44067.4 44067.4 710.97831 710.97831 32000 -17515.264 -17515.264 -17659.174 -17659.174 278.40321 278.40321 44115.448 44115.448 -1138.5207 -1138.5207 Loop time of 82.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.865 hours/ns, 12.149 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 | 82.086 | 82.086 | 82.086 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040273 | 0.040273 | 0.040273 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.20 Other | | 0.0201 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131.00 ave 6131 max 6131 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: 541018.0 ave 541018 max 541018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541018 Ave neighs/atom = 135.25450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.736872879067, Press = -0.259535321255837 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 -17515.264 -17515.264 -17659.174 -17659.174 278.40321 278.40321 44115.448 44115.448 -1138.5207 -1138.5207 33000 -17517.588 -17517.588 -17658.645 -17658.645 272.88512 272.88512 44080.885 44080.885 312.0678 312.0678 Loop time of 82.1912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.831 hours/ns, 12.167 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 | 81.964 | 81.964 | 81.964 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040173 | 0.040173 | 0.040173 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.20 Other | | 0.02008 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117.00 ave 6117 max 6117 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: 540958.0 ave 540958 max 540958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540958 Ave neighs/atom = 135.23950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.757210958851, Press = -1.43288443592712 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 -17517.588 -17517.588 -17658.645 -17658.645 272.88512 272.88512 44080.885 44080.885 312.0678 312.0678 34000 -17514.249 -17514.249 -17656.017 -17656.017 274.26029 274.26029 44017.115 44017.115 3193.9502 3193.9502 Loop time of 82.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.779 hours/ns, 12.194 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 | 81.78 | 81.78 | 81.78 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039976 | 0.039976 | 0.039976 | 0.0 | 0.05 Output | 6.41e-05 | 6.41e-05 | 6.41e-05 | 0.0 | 0.00 Modify | 0.16558 | 0.16558 | 0.16558 | 0.0 | 0.20 Other | | 0.02016 | | | 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: 541020.0 ave 541020 max 541020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541020 Ave neighs/atom = 135.25500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798633835115, Press = 1.89208372647038 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 -17514.249 -17514.249 -17656.017 -17656.017 274.26029 274.26029 44017.115 44017.115 3193.9502 3193.9502 35000 -17513.151 -17513.151 -17653.731 -17653.731 271.96042 271.96042 44144.23 44144.23 -1776.0792 -1776.0792 Loop time of 81.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.641 hours/ns, 12.269 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 | 81.28 | 81.28 | 81.28 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040647 | 0.040647 | 0.040647 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16491 | 0.16491 | 0.16491 | 0.0 | 0.20 Other | | 0.01992 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6198.00 ave 6198 max 6198 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: 541360.0 ave 541360 max 541360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541360 Ave neighs/atom = 135.34000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829052210125, Press = 0.787000007775614 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 -17513.151 -17513.151 -17653.731 -17653.731 271.96042 271.96042 44144.23 44144.23 -1776.0792 -1776.0792 36000 -17516.097 -17516.097 -17658.966 -17658.966 276.38862 276.38862 44095.853 44095.853 -292.50859 -292.50859 Loop time of 81.3666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.602 hours/ns, 12.290 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 | 81.143 | 81.143 | 81.143 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039326 | 0.039326 | 0.039326 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16425 | 0.16425 | 0.16425 | 0.0 | 0.20 Other | | 0.0198 | | | 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: 540846.0 ave 540846 max 540846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540846 Ave neighs/atom = 135.21150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896719280782, Press = -1.35989181685266 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 -17516.097 -17516.097 -17658.966 -17658.966 276.38862 276.38862 44095.853 44095.853 -292.50859 -292.50859 37000 -17514.943 -17514.943 -17655.076 -17655.076 271.09575 271.09575 44063.929 44063.929 1290.1684 1290.1684 Loop time of 82.3749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.882 hours/ns, 12.140 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 | 82.149 | 82.149 | 82.149 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040451 | 0.040451 | 0.040451 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.16562 | 0.16562 | 0.16562 | 0.0 | 0.20 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134.00 ave 6134 max 6134 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: 540850.0 ave 540850 max 540850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540850 Ave neighs/atom = 135.21250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911641771978, Press = 0.572106270858748 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 -17514.943 -17514.943 -17655.076 -17655.076 271.09575 271.09575 44063.929 44063.929 1290.1684 1290.1684 38000 -17517.143 -17517.143 -17657.006 -17657.006 270.57502 270.57502 44126.372 44126.372 -1428.9514 -1428.9514 Loop time of 81.9139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.754 hours/ns, 12.208 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 | 81.685 | 81.685 | 81.685 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043514 | 0.043514 | 0.043514 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.20 Other | | 0.01999 | | | 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: 541264.0 ave 541264 max 541264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541264 Ave neighs/atom = 135.31600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942885309224, Press = 0.43248001658481 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 -17517.143 -17517.143 -17657.006 -17657.006 270.57502 270.57502 44126.372 44126.372 -1428.9514 -1428.9514 39000 -17513.99 -17513.99 -17656.722 -17656.722 276.12445 276.12445 44107.326 44107.326 -539.70508 -539.70508 Loop time of 81.9213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.756 hours/ns, 12.207 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 | 81.696 | 81.696 | 81.696 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040247 | 0.040247 | 0.040247 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16499 | 0.16499 | 0.16499 | 0.0 | 0.20 Other | | 0.01988 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6194.00 ave 6194 max 6194 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: 540908.0 ave 540908 max 540908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540908 Ave neighs/atom = 135.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937248490185, Press = -2.00819908989644 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 -17513.99 -17513.99 -17656.722 -17656.722 276.12445 276.12445 44107.326 44107.326 -539.70508 -539.70508 40000 -17521.329 -17521.329 -17660.348 -17660.348 268.94183 268.94183 44012.105 44012.105 2971.0644 2971.0644 Loop time of 81.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 1.062 ns/day, 22.597 hours/ns, 12.293 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 | 81.121 | 81.121 | 81.121 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039874 | 0.039874 | 0.039874 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16778 | 0.16778 | 0.16778 | 0.0 | 0.21 Other | | 0.01981 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071.00 ave 6071 max 6071 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 = 272.934124269242, Press = 0.900949604699713 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 -17521.329 -17521.329 -17660.348 -17660.348 268.94183 268.94183 44012.105 44012.105 2971.0644 2971.0644 41000 -17512.996 -17512.996 -17656.686 -17656.686 277.9768 277.9768 44124.639 44124.639 -1241.7757 -1241.7757 Loop time of 82.2399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.844 hours/ns, 12.160 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 | 82.013 | 82.013 | 82.013 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040627 | 0.040627 | 0.040627 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.16579 | 0.16579 | 0.16579 | 0.0 | 0.20 Other | | 0.02019 | | | 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: 541340.0 ave 541340 max 541340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541340 Ave neighs/atom = 135.33500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90047480592, Press = 0.359395959831794 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 -17512.996 -17512.996 -17656.686 -17656.686 277.9768 277.9768 44124.639 44124.639 -1241.7757 -1241.7757 42000 -17516.346 -17516.346 -17656.936 -17656.936 271.97951 271.97951 44098.365 44098.365 -341.20237 -341.20237 Loop time of 82.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.876 hours/ns, 12.143 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 | 82.129 | 82.129 | 82.129 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039979 | 0.039979 | 0.039979 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16574 | 0.16574 | 0.16574 | 0.0 | 0.20 Other | | 0.02017 | | | 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: 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 = 272.92581715357, Press = -1.02793525856358 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 -17516.346 -17516.346 -17656.936 -17656.936 271.97951 271.97951 44098.365 44098.365 -341.20237 -341.20237 43000 -17512.658 -17512.658 -17656.05 -17656.05 277.40116 277.40116 44068.753 44068.753 1096.9555 1096.9555 Loop time of 82.2937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.859 hours/ns, 12.152 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 | 82.067 | 82.067 | 82.067 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040334 | 0.040334 | 0.040334 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16588 | 0.16588 | 0.16588 | 0.0 | 0.20 Other | | 0.02005 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6187.00 ave 6187 max 6187 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: 541138.0 ave 541138 max 541138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541138 Ave neighs/atom = 135.28450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.94105702966, Press = 0.314310430402577 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 -17512.658 -17512.658 -17656.05 -17656.05 277.40116 277.40116 44068.753 44068.753 1096.9555 1096.9555 44000 -17515.5 -17515.5 -17658.888 -17658.888 277.39465 277.39465 44116.11 44116.11 -1188.5814 -1188.5814 Loop time of 81.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.745 hours/ns, 12.213 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.656 | 81.656 | 81.656 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040182 | 0.040182 | 0.040182 | 0.0 | 0.05 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.1658 | 0.1658 | 0.1658 | 0.0 | 0.20 Other | | 0.02013 | | | 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: 541256.0 ave 541256 max 541256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541256 Ave neighs/atom = 135.31400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.005689066793, Press = 0.633612845657595 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 -17515.5 -17515.5 -17658.888 -17658.888 277.39465 277.39465 44116.11 44116.11 -1188.5814 -1188.5814 45000 -17513.896 -17513.896 -17653.545 -17653.545 270.16183 270.16183 44140.572 44140.572 -1673.1087 -1673.1087 Loop time of 82.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.884 hours/ns, 12.138 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.155 | 82.155 | 82.155 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040464 | 0.040464 | 0.040464 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16728 | 0.16728 | 0.16728 | 0.0 | 0.20 Other | | 0.02002 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6155.00 ave 6155 max 6155 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 = 273.020448979925, Press = -2.17950958727238 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 -17513.896 -17513.896 -17653.545 -17653.545 270.16183 270.16183 44140.572 44140.572 -1673.1087 -1673.1087 46000 -17517.04 -17517.04 -17658.524 -17658.524 273.71006 273.71006 44033.214 44033.214 2263.0765 2263.0765 Loop time of 82.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.884 hours/ns, 12.139 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 | 82.154 | 82.154 | 82.154 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041824 | 0.041824 | 0.041824 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16511 | 0.16511 | 0.16511 | 0.0 | 0.21 Other | | 0.01872 | | | 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: 541420.0 ave 541420 max 541420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541420 Ave neighs/atom = 135.35500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443106807909, Press = 1.6696160986193 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17496.909 -17496.909 -17647.304 -17647.304 290.94942 290.94942 44100.666 44100.666 877.23136 877.23136 47000 -17491.549 -17491.549 -17646.908 -17646.908 300.55112 300.55112 44150.114 44150.114 -1082.4273 -1082.4273 Loop time of 79.085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.968 hours/ns, 12.645 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 | 78.863 | 78.863 | 78.863 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03956 | 0.03956 | 0.03956 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 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: 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: 541090.0 ave 541090 max 541090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541090 Ave neighs/atom = 135.27250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.49645183827, Press = 1.67682357716436 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17491.549 -17491.549 -17646.908 -17646.908 300.55112 300.55112 44150.114 44150.114 -1082.4273 -1082.4273 48000 -17492.538 -17492.538 -17643.877 -17643.877 292.77532 292.77532 44163.962 44163.962 -1409.6744 -1409.6744 Loop time of 78.8288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.897 hours/ns, 12.686 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 | 78.606 | 78.606 | 78.606 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038853 | 0.038853 | 0.038853 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16312 | 0.16312 | 0.16312 | 0.0 | 0.21 Other | | 0.02034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113.00 ave 6113 max 6113 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 = 293.497654083732, Press = 0.881353922614684 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17492.538 -17492.538 -17643.877 -17643.877 292.77532 292.77532 44163.962 44163.962 -1409.6744 -1409.6744 49000 -17496.498 -17496.498 -17646.795 -17646.795 290.76011 290.76011 44140.032 44140.032 -714.34923 -714.34923 Loop time of 78.6102 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.836 hours/ns, 12.721 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 | 78.39 | 78.39 | 78.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038896 | 0.038896 | 0.038896 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1626 | 0.1626 | 0.1626 | 0.0 | 0.21 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: 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: 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 = 293.447222028564, Press = 0.381819023422847 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17496.498 -17496.498 -17646.795 -17646.795 290.76011 290.76011 44140.032 44140.032 -714.34923 -714.34923 50000 -17497.5 -17497.5 -17649.987 -17649.987 294.99607 294.99607 44130.043 44130.043 -614.20328 -614.20328 Loop time of 78.0723 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.687 hours/ns, 12.809 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 | 77.854 | 77.854 | 77.854 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038591 | 0.038591 | 0.038591 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.21 Other | | 0.01829 | | | 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: 541064.0 ave 541064 max 541064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541064 Ave neighs/atom = 135.26600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431380341507, Press = 0.216838833018354 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17497.5 -17497.5 -17649.987 -17649.987 294.99607 294.99607 44130.043 44130.043 -614.20328 -614.20328 51000 -17496.506 -17496.506 -17645.471 -17645.471 288.1845 288.1845 44124.761 44124.761 -81.570177 -81.570177 Loop time of 78.3658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.768 hours/ns, 12.761 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 | 78.148 | 78.148 | 78.148 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.21 Other | | 0.01828 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106.00 ave 6106 max 6106 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: 540996.0 ave 540996 max 540996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540996 Ave neighs/atom = 135.24900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376298581521, Press = -0.00396325471924074 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17496.506 -17496.506 -17645.471 -17645.471 288.1845 288.1845 44124.761 44124.761 -81.570177 -81.570177 52000 -17494.654 -17494.654 -17646.987 -17646.987 294.69704 294.69704 44115.574 44115.574 220.08717 220.08717 Loop time of 78.2895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.747 hours/ns, 12.773 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 | 78.069 | 78.069 | 78.069 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038952 | 0.038952 | 0.038952 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 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: 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: 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 = 293.383160715314, Press = -0.832035355254699 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17494.654 -17494.654 -17646.987 -17646.987 294.69704 294.69704 44115.574 44115.574 220.08717 220.08717 53000 -17491.374 -17491.374 -17643.666 -17643.666 294.61865 294.61865 44080.597 44080.597 2039.8092 2039.8092 Loop time of 78.1874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.719 hours/ns, 12.790 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 | 77.967 | 77.967 | 77.967 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038914 | 0.038914 | 0.038914 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.16215 | 0.16215 | 0.16215 | 0.0 | 0.21 Other | | 0.01957 | | | 0.03 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: 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 = 293.395719801356, Press = -0.70952922516819 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17491.374 -17491.374 -17643.666 -17643.666 294.61865 294.61865 44080.597 44080.597 2039.8092 2039.8092 54000 -17496.818 -17496.818 -17649.324 -17649.324 295.03362 295.03362 44078.909 44078.909 1527.1746 1527.1746 Loop time of 78.0758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.688 hours/ns, 12.808 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 | 77.857 | 77.857 | 77.857 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038878 | 0.038878 | 0.038878 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.21 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178.00 ave 6178 max 6178 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: 541314.0 ave 541314 max 541314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541314 Ave neighs/atom = 135.32850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426637283888, Press = 0.392461965935654 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17496.818 -17496.818 -17649.324 -17649.324 295.03362 295.03362 44078.909 44078.909 1527.1746 1527.1746 55000 -17494.967 -17494.967 -17648.61 -17648.61 297.23177 297.23177 44097.858 44097.858 849.62315 849.62315 Loop time of 78.296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.749 hours/ns, 12.772 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 | 78.076 | 78.076 | 78.076 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.05 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.21 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6166.00 ave 6166 max 6166 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: 541252.0 ave 541252 max 541252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541252 Ave neighs/atom = 135.31300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439610697297, Press = 0.732590656190296 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17494.967 -17494.967 -17648.61 -17648.61 297.23177 297.23177 44097.858 44097.858 849.62315 849.62315 56000 -17499.153 -17499.153 -17649.142 -17649.142 290.16422 290.16422 44109.257 44109.257 306.21538 306.21538 Loop time of 77.7456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.596 hours/ns, 12.862 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 | 77.527 | 77.527 | 77.527 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038939 | 0.038939 | 0.038939 | 0.0 | 0.05 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.21 Other | | 0.01835 | | | 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: 541126.0 ave 541126 max 541126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541126 Ave neighs/atom = 135.28150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447279471409, Press = 0.761664189192139 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17499.153 -17499.153 -17649.142 -17649.142 290.16422 290.16422 44109.257 44109.257 306.21538 306.21538 57000 -17494.027 -17494.027 -17645.428 -17645.428 292.89614 292.89614 44132.232 44132.232 -331.00815 -331.00815 Loop time of 78.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.730 hours/ns, 12.783 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 | 78.009 | 78.009 | 78.009 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16177 | 0.16177 | 0.16177 | 0.0 | 0.21 Other | | 0.01839 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103.00 ave 6103 max 6103 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 = 293.420912838469, Press = 0.773486973080364 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17494.027 -17494.027 -17645.428 -17645.428 292.89614 292.89614 44132.232 44132.232 -331.00815 -331.00815 58000 -17491.253 -17491.253 -17644.314 -17644.314 296.10762 296.10762 44174.328 44174.328 -1866.0653 -1866.0653 Loop time of 77.8853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.635 hours/ns, 12.839 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 | 77.663 | 77.663 | 77.663 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1648 | 0.1648 | 0.1648 | 0.0 | 0.21 Other | | 0.01828 | | | 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: 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 = 293.406728812741, Press = 0.682456862144027 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17491.253 -17491.253 -17644.314 -17644.314 296.10762 296.10762 44174.328 44174.328 -1866.0653 -1866.0653 59000 -17497.295 -17497.295 -17647.564 -17647.564 290.70636 290.70636 44171.644 44171.644 -2149.0567 -2149.0567 Loop time of 78.0786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.689 hours/ns, 12.808 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 | 77.859 | 77.859 | 77.859 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038641 | 0.038641 | 0.038641 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16252 | 0.16252 | 0.16252 | 0.0 | 0.21 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164.00 ave 6164 max 6164 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: 541004.0 ave 541004 max 541004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541004 Ave neighs/atom = 135.25100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.399842499299, Press = -0.0630328588625628 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17497.295 -17497.295 -17647.564 -17647.564 290.70636 290.70636 44171.644 44171.644 -2149.0567 -2149.0567 60000 -17494.167 -17494.167 -17646.073 -17646.073 293.87165 293.87165 44146.453 44146.453 -939.29586 -939.29586 Loop time of 77.607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.113 ns/day, 21.557 hours/ns, 12.885 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 | 77.389 | 77.389 | 77.389 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038409 | 0.038409 | 0.038409 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.21 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116.00 ave 6116 max 6116 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: 540862.0 ave 540862 max 540862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540862 Ave neighs/atom = 135.21550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386639480509, Press = -0.604044091307093 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17494.167 -17494.167 -17646.073 -17646.073 293.87165 293.87165 44146.453 44146.453 -939.29586 -939.29586 61000 -17496.228 -17496.228 -17646.592 -17646.592 290.88976 290.88976 44113.171 44113.171 378.31678 378.31678 Loop time of 78.7775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.883 hours/ns, 12.694 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 | 78.558 | 78.558 | 78.558 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038743 | 0.038743 | 0.038743 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.21 Other | | 0.01854 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132.00 ave 6132 max 6132 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 44123.0375727924 LAMMPS calculation completed