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: 43665.9614516893 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4372 4212.4372 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81285 -853.81285 Loop time of 84.3564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.432 hours/ns, 11.854 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 | 84.077 | 84.077 | 84.077 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060499 | 0.060499 | 0.060499 | 0.0 | 0.07 Output | 5.32e-05 | 5.32e-05 | 5.32e-05 | 0.0 | 0.00 Modify | 0.19776 | 0.19776 | 0.19776 | 0.0 | 0.23 Other | | 0.02092 | | | 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.869 -17443.869 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81285 -853.81285 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66414 -887.66414 Loop time of 88.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.975 ns/day, 24.620 hours/ns, 11.283 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.367 | 88.367 | 88.367 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039936 | 0.039936 | 0.039936 | 0.0 | 0.05 Output | 4.95e-05 | 4.95e-05 | 4.95e-05 | 0.0 | 0.00 Modify | 0.18451 | 0.18451 | 0.18451 | 0.0 | 0.21 Other | | 0.04109 | | | 0.05 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: 313692.0 ave 313692 max 313692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313692 Ave neighs/atom = 78.423000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.097 -17517.097 -17655.248 -17655.248 267.26217 267.26217 44092.267 44092.267 513.45504 513.45504 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78575 359.78575 Loop time of 90.0219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.006 hours/ns, 11.108 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.736 | 89.736 | 89.736 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060835 | 0.060835 | 0.060835 | 0.0 | 0.07 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.20464 | 0.20464 | 0.20464 | 0.0 | 0.23 Other | | 0.02028 | | | 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: 313914.0 ave 313914 max 313914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313914 Ave neighs/atom = 78.478500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.726 -17516.726 -17657.17 -17657.17 271.69951 271.69951 44091.073 44091.073 359.78575 359.78575 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664597 -41.664597 Loop time of 90.3565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.099 hours/ns, 11.067 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.105 | 90.105 | 90.105 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040813 | 0.040813 | 0.040813 | 0.0 | 0.05 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.21 Other | | 0.02353 | | | 0.03 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: 313942.0 ave 313942 max 313942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313942 Ave neighs/atom = 78.485500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.956 -17513.956 -17654.336 -17654.336 271.57441 271.57441 44109.023 44109.023 -41.664597 -41.664597 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97874 -295.97874 Loop time of 88.7249 on 1 procs for 1000 steps with 4000 atoms Performance: 0.974 ns/day, 24.646 hours/ns, 11.271 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 | 88.461 | 88.461 | 88.461 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040165 | 0.040165 | 0.040165 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20314 | 0.20314 | 0.20314 | 0.0 | 0.23 Other | | 0.02031 | | | 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: 313854.0 ave 313854 max 313854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313854 Ave neighs/atom = 78.463500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.611136067701, Press = -333.668789465903 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.161 -17518.161 -17659.478 -17659.478 273.38583 273.38583 44103.642 44103.642 -295.97874 -295.97874 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4793 2027.4793 Loop time of 86.0753 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.910 hours/ns, 11.618 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 | 85.805 | 85.805 | 85.805 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040626 | 0.040626 | 0.040626 | 0.0 | 0.05 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.20947 | 0.20947 | 0.20947 | 0.0 | 0.24 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: 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: 313804.0 ave 313804 max 313804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313804 Ave neighs/atom = 78.451000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788199622969, Press = 6.19617746483936 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.851 -17512.851 -17654.119 -17654.119 273.29247 273.29247 44060.629 44060.629 2027.4793 2027.4793 7000 -17518.113 -17518.113 -17657.601 -17657.601 269.84982 269.84982 44152.994 44152.994 -2174.9727 -2174.9727 Loop time of 89.5585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.965 ns/day, 24.877 hours/ns, 11.166 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ----------------------------------------------------------- Pair | 90.245 | 90.245 | 90.245 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040922 | 0.040922 | 0.040922 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21055 | 0.21055 | 0.21055 | 0.0 | 0.23 Other | | 0.01987 | | | 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: 314094.0 ave 314094 max 314094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314094 Ave neighs/atom = 78.523500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.980621393556, Press = -16.9947051422293 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.47 -17476.47 -17637.072 -17637.072 310.69571 310.69571 44235.966 44235.966 -3006.0905 -3006.0905 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.7378 314.7378 44222.673 44222.673 -2310.4745 -2310.4745 Loop time of 92.0148 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.560 hours/ns, 10.868 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 | 91.754 | 91.754 | 91.754 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040166 | 0.040166 | 0.040166 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.22 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: 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: 313914.0 ave 313914 max 313914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313914 Ave neighs/atom = 78.478500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.909717601266, Press = 1.77648898326392 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17473.415 -17473.415 -17636.107 -17636.107 314.7378 314.7378 44222.673 44222.673 -2310.4745 -2310.4745 9000 -17477.288 -17477.288 -17638.439 -17638.439 311.75657 311.75657 44179.74 44179.74 -813.34558 -813.34558 Loop time of 92.0127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.939 ns/day, 25.559 hours/ns, 10.868 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.698 | 91.698 | 91.698 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064827 | 0.064827 | 0.064827 | 0.0 | 0.07 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.20989 | 0.20989 | 0.20989 | 0.0 | 0.23 Other | | 0.04004 | | | 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 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: 313732.0 ave 313732 max 313732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313732 Ave neighs/atom = 78.433000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.602525307992, Press = 1.69507515351212 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17519.002 -17519.002 -17659.503 -17659.503 271.80965 271.80965 44081.577 44081.577 584.35345 584.35345 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18345 278.18345 44139.015 44139.015 -1088.1294 -1088.1294 Loop time of 89.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.839 hours/ns, 11.183 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.149 | 89.149 | 89.149 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040486 | 0.040486 | 0.040486 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.21039 | 0.21039 | 0.21039 | 0.0 | 0.24 Other | | 0.01996 | | | 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: 313794.0 ave 313794 max 313794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313794 Ave neighs/atom = 78.448500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920793401602, Press = -2.82756535593906 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17509.556 -17509.556 -17653.353 -17653.353 278.18345 278.18345 44139.015 44139.015 -1088.1294 -1088.1294 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17785 265.17785 44083.794 44083.794 857.98891 857.98891 Loop time of 93.7156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.032 hours/ns, 10.671 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.464 | 93.464 | 93.464 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040977 | 0.040977 | 0.040977 | 0.0 | 0.04 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.19008 | 0.19008 | 0.19008 | 0.0 | 0.20 Other | | 0.02035 | | | 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: 313740.0 ave 313740 max 313740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313740 Ave neighs/atom = 78.435000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.111360594056, Press = -5.06888254290903 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17517.61 -17517.61 -17654.684 -17654.684 265.17785 265.17785 44083.794 44083.794 857.98891 857.98891 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93849 272.93849 44077.693 44077.693 626.52294 626.52294 Loop time of 89.2265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.968 ns/day, 24.785 hours/ns, 11.207 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 | 88.955 | 88.955 | 88.955 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040187 | 0.040187 | 0.040187 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.21139 | 0.21139 | 0.21139 | 0.0 | 0.24 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: 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: 313876.0 ave 313876 max 313876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313876 Ave neighs/atom = 78.469000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.170097886455, Press = 6.06937368660038 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17519.845 -17519.845 -17660.93 -17660.93 272.93849 272.93849 44077.693 44077.693 626.52294 626.52294 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.987 44168.987 -2879.6145 -2879.6145 Loop time of 86.7452 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.096 hours/ns, 11.528 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.488 | 86.488 | 86.488 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041025 | 0.041025 | 0.041025 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.19309 | 0.19309 | 0.19309 | 0.0 | 0.22 Other | | 0.02272 | | | 0.03 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: 313796.0 ave 313796 max 313796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313796 Ave neighs/atom = 78.449000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041612279849, Press = -4.17412842022347 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.301 -17515.301 -17658.844 -17658.844 277.69305 277.69305 44168.987 44168.987 -2879.6145 -2879.6145 14000 -17520.901 -17520.901 -17661.44 -17661.44 271.8836 271.8836 44067.126 44067.126 971.66706 971.66706 Loop time of 90.3508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.097 hours/ns, 11.068 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.107 | 89.107 | 89.107 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.17295 | 0.17295 | 0.17295 | 0.0 | 0.19 Other | | 0.02121 | | | 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: 314184.0 ave 314184 max 314184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314184 Ave neighs/atom = 78.546000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.65132708995, Press = -1.23632480170423 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.591 -17458.591 -17626.777 -17626.777 325.36615 325.36615 44248.172 44248.172 -2250.8471 -2250.8471 15000 -17451.531 -17451.531 -17623.065 -17623.065 331.84428 331.84428 44186.336 44186.336 782.25908 782.25908 Loop time of 92.6982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.932 ns/day, 25.749 hours/ns, 10.788 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 | 92.393 | 92.393 | 92.393 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23929 | 0.23929 | 0.23929 | 0.0 | 0.26 Other | | 0.02432 | | | 0.03 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: 313970.0 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.492500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669903572687, Press = 1.76233896363026 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.531 -17451.531 -17623.065 -17623.065 331.84428 331.84428 44186.336 44186.336 782.25908 782.25908 16000 -17448.821 -17448.821 -17623.79 -17623.79 338.48952 338.48952 44197.059 44197.059 364.82607 364.82607 Loop time of 91.0265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.285 hours/ns, 10.986 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 | 90.682 | 90.682 | 90.682 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060738 | 0.060738 | 0.060738 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.24163 | 0.24163 | 0.24163 | 0.0 | 0.27 Other | | 0.04228 | | | 0.05 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: 314350.0 ave 314350 max 314350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314350 Ave neighs/atom = 78.587500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697826535729, Press = -2.50217091666847 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.821 -17448.821 -17623.79 -17623.79 338.48952 338.48952 44197.059 44197.059 364.82607 364.82607 17000 -17451.423 -17451.423 -17623.628 -17623.628 333.14268 333.14268 44203.221 44203.221 8.2307051 8.2307051 Loop time of 92.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.792 hours/ns, 10.770 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 | 92.501 | 92.501 | 92.501 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071771 | 0.071771 | 0.071771 | 0.0 | 0.08 Output | 4.13e-05 | 4.13e-05 | 4.13e-05 | 0.0 | 0.00 Modify | 0.2371 | 0.2371 | 0.2371 | 0.0 | 0.26 Other | | 0.04206 | | | 0.05 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: 314160.0 ave 314160 max 314160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314160 Ave neighs/atom = 78.540000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636011106376, Press = -1.51190408691021 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.423 -17451.423 -17623.628 -17623.628 333.14268 333.14268 44203.221 44203.221 8.2307051 8.2307051 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44879 529.44879 Loop time of 89.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.768 hours/ns, 11.215 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.828 | 88.828 | 88.828 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080586 | 0.080586 | 0.080586 | 0.0 | 0.09 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.21448 | 0.21448 | 0.21448 | 0.0 | 0.24 Other | | 0.0412 | | | 0.05 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: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.53223029721, Press = -1.93655644669021 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.634 -17459.634 -17626.973 -17626.973 323.72908 323.72908 44179.73 44179.73 529.44879 529.44879 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71707 121.71707 Loop time of 91.5207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.422 hours/ns, 10.926 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 | 91.224 | 91.224 | 91.224 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040214 | 0.040214 | 0.040214 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.21444 | 0.21444 | 0.21444 | 0.0 | 0.23 Other | | 0.04189 | | | 0.05 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: 314148.0 ave 314148 max 314148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314148 Ave neighs/atom = 78.537000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52960860319, Press = -2.02339039757016 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.926 -17453.926 -17623.297 -17623.297 327.66106 327.66106 44198.205 44198.205 121.71707 121.71707 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98734 141.98734 Loop time of 90.5397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.150 hours/ns, 11.045 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.293 | 90.293 | 90.293 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039337 | 0.039337 | 0.039337 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.21 Other | | 0.02044 | | | 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: 314256.0 ave 314256 max 314256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314256 Ave neighs/atom = 78.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.579366727877, Press = -2.18543999350968 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.771 -17452.771 -17625.313 -17625.313 333.79434 333.79434 44195.712 44195.712 141.98734 141.98734 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 Loop time of 81.0877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.524 hours/ns, 12.332 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 | 80.854 | 80.854 | 80.854 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039281 | 0.039281 | 0.039281 | 0.0 | 0.05 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.17367 | 0.17367 | 0.17367 | 0.0 | 0.21 Other | | 0.02061 | | | 0.03 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: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627177959339, Press = -2.78752247444089 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17452.397 -17452.397 -17625.856 -17625.856 335.56791 335.56791 44216.404 44216.404 -829.24806 -829.24806 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 Loop time of 82.2768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.855 hours/ns, 12.154 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 | 82.022 | 82.022 | 82.022 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039223 | 0.039223 | 0.039223 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.19442 | 0.19442 | 0.19442 | 0.0 | 0.24 Other | | 0.02093 | | | 0.03 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: 314220.0 ave 314220 max 314220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314220 Ave neighs/atom = 78.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717514751216, Press = 0.528574163492001 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17454.709 -17454.709 -17623.264 -17623.264 326.07958 326.07958 44228.262 44228.262 -1149.6758 -1149.6758 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 Loop time of 81.2848 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.579 hours/ns, 12.302 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.032 | 81.032 | 81.032 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039282 | 0.039282 | 0.039282 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.1929 | 0.1929 | 0.1929 | 0.0 | 0.24 Other | | 0.02059 | | | 0.03 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: 314130.0 ave 314130 max 314130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314130 Ave neighs/atom = 78.532500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836325139637, Press = 0.521839416207925 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17449.386 -17449.386 -17622.706 -17622.706 335.29846 335.29846 44163.164 44163.164 1755.5641 1755.5641 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 Loop time of 78.3594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.767 hours/ns, 12.762 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.13 | 78.13 | 78.13 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039208 | 0.039208 | 0.039208 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.16962 | 0.16962 | 0.16962 | 0.0 | 0.22 Other | | 0.02087 | | | 0.03 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: 314296.0 ave 314296 max 314296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314296 Ave neighs/atom = 78.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860457467371, Press = -3.83735051531129 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17450.095 -17450.095 -17622.703 -17622.703 333.92009 333.92009 44171.978 44171.978 1343.1165 1343.1165 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 Loop time of 83.7687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.269 hours/ns, 11.938 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.535 | 83.535 | 83.535 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040141 | 0.040141 | 0.040141 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.17319 | 0.17319 | 0.17319 | 0.0 | 0.21 Other | | 0.02059 | | | 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: 314258.0 ave 314258 max 314258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314258 Ave neighs/atom = 78.564500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.796287342551, Press = -2.64958131044808 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17460.305 -17460.305 -17631.133 -17631.133 330.47852 330.47852 44226.184 44226.184 -1825.9675 -1825.9675 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 Loop time of 77.2774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.466 hours/ns, 12.940 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 | 77.049 | 77.049 | 77.049 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039386 | 0.039386 | 0.039386 | 0.0 | 0.05 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16826 | 0.16826 | 0.16826 | 0.0 | 0.22 Other | | 0.02073 | | | 0.03 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: 314030.0 ave 314030 max 314030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314030 Ave neighs/atom = 78.507500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.755754045001, Press = -0.368134668002866 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.219 -17452.219 -17627.994 -17627.994 340.04887 340.04887 44217.029 44217.029 -1022.9331 -1022.9331 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 Loop time of 77.4699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.519 hours/ns, 12.908 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.221 | 77.221 | 77.221 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041048 | 0.041048 | 0.041048 | 0.0 | 0.05 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1871 | 0.1871 | 0.1871 | 0.0 | 0.24 Other | | 0.02069 | | | 0.03 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: 314076.0 ave 314076 max 314076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314076 Ave neighs/atom = 78.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723155835579, Press = -0.718656421831904 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17453.058 -17453.058 -17624.369 -17624.369 331.41154 331.41154 44187.69 44187.69 572.14571 572.14571 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 Loop time of 75.3204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.922 hours/ns, 13.277 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.073 | 75.073 | 75.073 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039356 | 0.039356 | 0.039356 | 0.0 | 0.05 Output | 5.69e-05 | 5.69e-05 | 5.69e-05 | 0.0 | 0.00 Modify | 0.18772 | 0.18772 | 0.18772 | 0.0 | 0.25 Other | | 0.02061 | | | 0.03 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: 314252.0 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786791663192, Press = -1.83312560359024 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17455.056 -17455.056 -17628.074 -17628.074 334.71477 334.71477 44193.022 44193.022 15.426245 15.426245 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 Loop time of 72.7522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.209 hours/ns, 13.745 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.525 | 72.525 | 72.525 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03925 | 0.03925 | 0.03925 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.167 | 0.167 | 0.167 | 0.0 | 0.23 Other | | 0.02046 | | | 0.03 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: 314162.0 ave 314162 max 314162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314162 Ave neighs/atom = 78.540500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802524903271, Press = -1.29900817698473 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17452.534 -17452.534 -17625.666 -17625.666 334.93607 334.93607 44211.179 44211.179 -517.7616 -517.7616 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 Loop time of 70.4445 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.568 hours/ns, 14.196 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 | 70.219 | 70.219 | 70.219 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1659 | 0.1659 | 0.1659 | 0.0 | 0.24 Other | | 0.02047 | | | 0.03 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: 314110.0 ave 314110 max 314110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314110 Ave neighs/atom = 78.527500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757856736469, Press = -1.39991914416932 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17459.256 -17459.256 -17628.471 -17628.471 327.35953 327.35953 44189.91 44189.91 -58.385759 -58.385759 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 Loop time of 69.9875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.441 hours/ns, 14.288 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 | 69.762 | 69.762 | 69.762 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038849 | 0.038849 | 0.038849 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.24 Other | | 0.02027 | | | 0.03 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: 314084.0 ave 314084 max 314084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314084 Ave neighs/atom = 78.521000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716196054741, Press = -1.23198332832786 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17450.597 -17450.597 -17624.774 -17624.774 336.95693 336.95693 44201.253 44201.253 -39.374521 -39.374521 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 Loop time of 70.2701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.519 hours/ns, 14.231 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 | 70.045 | 70.045 | 70.045 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039047 | 0.039047 | 0.039047 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16572 | 0.16572 | 0.16572 | 0.0 | 0.24 Other | | 0.02048 | | | 0.03 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: 314116.0 ave 314116 max 314116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314116 Ave neighs/atom = 78.529000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725677382483, Press = -1.40203965210642 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17447.413 -17447.413 -17623.029 -17623.029 339.74202 339.74202 44225.568 44225.568 -761.36086 -761.36086 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 Loop time of 70.2072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.502 hours/ns, 14.244 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 | 69.979 | 69.979 | 69.979 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042001 | 0.042001 | 0.042001 | 0.0 | 0.06 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16586 | 0.16586 | 0.16586 | 0.0 | 0.24 Other | | 0.02037 | | | 0.03 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: 314194.0 ave 314194 max 314194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314194 Ave neighs/atom = 78.548500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.810301270362, Press = 0.0517493152519613 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17454.14 -17454.14 -17625.913 -17625.913 332.30646 332.30646 44204.748 44204.748 -340.42337 -340.42337 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 Loop time of 70.3816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.550 hours/ns, 14.208 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 | 70.157 | 70.157 | 70.157 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038773 | 0.038773 | 0.038773 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16521 | 0.16521 | 0.16521 | 0.0 | 0.23 Other | | 0.02031 | | | 0.03 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: 314120.0 ave 314120 max 314120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314120 Ave neighs/atom = 78.530000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867148360432, Press = -1.23707369979944 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17446.394 -17446.394 -17619.309 -17619.309 334.51714 334.51714 44164.985 44164.985 2062.928 2062.928 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 Loop time of 70.3347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.537 hours/ns, 14.218 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 | 70.11 | 70.11 | 70.11 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038706 | 0.038706 | 0.038706 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.24 Other | | 0.02019 | | | 0.03 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: 314372.0 ave 314372 max 314372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314372 Ave neighs/atom = 78.593000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917164360478, Press = -3.52770304564876 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17453.738 -17453.738 -17625.121 -17625.121 331.5519 331.5519 44211.607 44211.607 -567.92961 -567.92961 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 Loop time of 70.4871 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.580 hours/ns, 14.187 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 | 70.262 | 70.262 | 70.262 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039264 | 0.039264 | 0.039264 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.24 Other | | 0.02044 | | | 0.03 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: 314142.0 ave 314142 max 314142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314142 Ave neighs/atom = 78.535500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94666731052, Press = -0.498389488841606 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17453.348 -17453.348 -17625.681 -17625.681 333.38906 333.38906 44255.332 44255.332 -2471.4469 -2471.4469 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 Loop time of 70.3021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.528 hours/ns, 14.224 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 | 70.078 | 70.078 | 70.078 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03872 | 0.03872 | 0.03872 | 0.0 | 0.06 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.16501 | 0.16501 | 0.16501 | 0.0 | 0.23 Other | | 0.02041 | | | 0.03 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: 314056.0 ave 314056 max 314056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314056 Ave neighs/atom = 78.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965868332737, Press = -0.285735650359304 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17449.256 -17449.256 -17623.987 -17623.987 338.02799 338.02799 44188.441 44188.441 533.01495 533.01495 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 Loop time of 70.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.222 ns/day, 19.635 hours/ns, 14.147 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 | 70.46 | 70.46 | 70.46 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039204 | 0.039204 | 0.039204 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.24 Other | | 0.02065 | | | 0.03 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: 314332.0 ave 314332 max 314332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314332 Ave neighs/atom = 78.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.984637510266, Press = -1.18313708798381 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17450.378 -17450.378 -17623.591 -17623.591 335.09296 335.09296 44191.57 44191.57 360.95588 360.95588 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 Loop time of 70.2606 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.517 hours/ns, 14.233 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 | 70.035 | 70.035 | 70.035 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.06 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.24 Other | | 0.02044 | | | 0.03 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: 314342.0 ave 314342 max 314342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314342 Ave neighs/atom = 78.585500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047660427026, Press = -1.33765370610134 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17455.762 -17455.762 -17625.571 -17625.571 328.50686 328.50686 44206.125 44206.125 -469.24535 -469.24535 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 Loop time of 70.2633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.518 hours/ns, 14.232 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 | 70.04 | 70.04 | 70.04 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038504 | 0.038504 | 0.038504 | 0.0 | 0.05 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.23 Other | | 0.02022 | | | 0.03 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: 314166.0 ave 314166 max 314166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314166 Ave neighs/atom = 78.541500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096960206117, Press = -0.38228422575948 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17453.672 -17453.672 -17627.233 -17627.233 335.76635 335.76635 44220.418 44220.418 -1139.1241 -1139.1241 41000 -17458.772 -17458.772 -17629.656 -17629.656 330.58645 330.58645 44143.106 44143.106 1738.0335 1738.0335 Loop time of 70.2397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.230 ns/day, 19.511 hours/ns, 14.237 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 | 70.014 | 70.014 | 70.014 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038718 | 0.038718 | 0.038718 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.24 Other | | 0.02063 | | | 0.03 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: 314202.0 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighsatom = 78.469000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.157871334319, Press = 1.73536996443928 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.795 -17518.795 -17657.028 -17657.028 267.42208 267.42208 44098.351 44098.351 55.364635 55.364635 42000 -17512.669 -17512.669 -17653.439 -17653.439 272.32946 272.32946 44135.285 44135.285 -1135.7989 -1135.7989 Loop time of 69.9669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.435 hours/ns, 14.292 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 | 69.74 | 69.74 | 69.74 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038974 | 0.038974 | 0.038974 | 0.0 | 0.06 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16812 | 0.16812 | 0.16812 | 0.0 | 0.24 Other | | 0.01975 | | | 0.03 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: 313846.0 ave 313846 max 313846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313846 Ave neighs/atom = 78.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.161937060484, Press = -1.09045872106672 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17512.669 -17512.669 -17653.439 -17653.439 272.32946 272.32946 44135.285 44135.285 -1135.7989 -1135.7989 43000 -17516.165 -17516.165 -17655.331 -17655.331 269.22467 269.22467 44079.495 44079.495 980.76241 980.76241 Loop time of 69.7057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.239 ns/day, 19.363 hours/ns, 14.346 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 | 69.482 | 69.482 | 69.482 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038798 | 0.038798 | 0.038798 | 0.0 | 0.06 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.24 Other | | 0.01943 | | | 0.03 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: 313852.0 ave 313852 max 313852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313852 Ave neighs/atom = 78.463000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.165577784462, Press = -0.496261996174865 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17516.165 -17516.165 -17655.331 -17655.331 269.22467 269.22467 44079.495 44079.495 980.76241 980.76241 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 Loop time of 68.9258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.146 hours/ns, 14.508 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 | 68.705 | 68.705 | 68.705 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037777 | 0.037777 | 0.037777 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.24 Other | | 0.02013 | | | 0.03 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: 314114.0 ave 314114 max 314114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314114 Ave neighs/atom = 78.528500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.044104967821, Press = -0.4049953165854 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17446.237 -17446.237 -17621.573 -17621.573 339.19976 339.19976 44218.605 44218.605 -425.36621 -425.36621 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 Loop time of 67.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.764 hours/ns, 14.804 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 | 67.331 | 67.331 | 67.331 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037574 | 0.037574 | 0.037574 | 0.0 | 0.06 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.24 Other | | 0.02001 | | | 0.03 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: 314190.0 ave 314190 max 314190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314190 Ave neighs/atom = 78.547500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.069455895336, Press = -0.841590489817794 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17453.468 -17453.468 -17623.678 -17623.678 329.28264 329.28264 44183.893 44183.893 726.53972 726.53972 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 Loop time of 67.6391 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.789 hours/ns, 14.784 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 | 67.42 | 67.42 | 67.42 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037584 | 0.037584 | 0.037584 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.24 Other | | 0.01987 | | | 0.03 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: 314288.0 ave 314288 max 314288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314288 Ave neighs/atom = 78.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060808361955, Press = -1.12530744048339 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17449.193 -17449.193 -17624.068 -17624.068 338.30714 338.30714 44200.278 44200.278 43.987729 43.987729 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 Loop time of 67.3294 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.703 hours/ns, 14.852 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 | 67.111 | 67.111 | 67.111 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037256 | 0.037256 | 0.037256 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.24 Other | | 0.0198 | | | 0.03 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: 314354.0 ave 314354 max 314354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314354 Ave neighs/atom = 78.588500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096233873374, Press = -1.13224522919561 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17453.949 -17453.949 -17624.288 -17624.288 329.53135 329.53135 44195.632 44195.632 73.508775 73.508775 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 Loop time of 67.376 on 1 procs for 1000 steps with 4000 atoms Performance: 1.282 ns/day, 18.716 hours/ns, 14.842 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 | 67.157 | 67.157 | 67.157 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16178 | 0.16178 | 0.16178 | 0.0 | 0.24 Other | | 0.01991 | | | 0.03 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: 314206.0 ave 314206 max 314206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314206 Ave neighs/atom = 78.551500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122790104662, Press = -0.744830680797369 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17448.615 -17448.615 -17625.153 -17625.153 341.52488 341.52488 44214.323 44214.323 -662.06878 -662.06878 49000 -17455.933 -17455.933 -17627.047 -17627.047 331.03023 331.03023 44176.274 44176.274 616.56111 616.56111 Loop time of 67.3151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.699 hours/ns, 14.855 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 | 67.097 | 67.097 | 67.097 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037267 | 0.037267 | 0.037267 | 0.0 | 0.06 Output | 5.15e-05 | 5.15e-05 | 5.15e-05 | 0.0 | 0.00 Modify | 0.16047 | 0.16047 | 0.16047 | 0.0 | 0.24 Other | | 0.02 | | | 0.03 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: 314236.0 ave 314236 max 314236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314236 Ave neighs/atom = 78.559000 Neighbor list builds = 0 Dangerous builds = 0 44198.2267321721 LAMMPS calculation completed