LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000482082 secs Initial system volume: 67817.4867211144 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 = 6.99451 ghost atom cutoff = 6.99451 binsize = 3.49725, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.99451 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14994.31 -14994.31 -15156.181 -15156.181 313.15 313.15 67817.487 67817.487 2550.3086 2550.3086 1000 -14827.77 -14827.77 -14989.298 -14989.298 312.48804 312.48804 69534.822 69534.822 -1051.8601 -1051.8601 Loop time of 14.0706 on 1 procs for 1000 steps with 4000 atoms Performance: 6.140 ns/day, 3.908 hours/ns, 71.070 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.547 | 13.547 | 13.547 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.77 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.39522 | 0.39522 | 0.39522 | 0.0 | 2.81 Other | | 0.01963 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14827.77 -14827.77 -14989.298 -14989.298 312.48804 312.48804 69534.822 69534.822 -1051.8601 -1051.8601 2000 -14841.186 -14841.186 -15004.271 -15004.271 315.49905 315.49905 69333.066 69333.066 696.81862 696.81862 Loop time of 13.5803 on 1 procs for 1000 steps with 4000 atoms Performance: 6.362 ns/day, 3.772 hours/ns, 73.636 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099105 | 0.099105 | 0.099105 | 0.0 | 0.73 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37758 | 0.37758 | 0.37758 | 0.0 | 2.78 Other | | 0.03968 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316602 ave 316602 max 316602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316602 Ave neighs/atom = 79.1505 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14841.186 -14841.186 -15004.271 -15004.271 315.49905 315.49905 69333.066 69333.066 696.81862 696.81862 3000 -14833.061 -14833.061 -14997.512 -14997.512 318.14211 318.14211 69393.745 69393.745 423.66683 423.66683 Loop time of 12.9962 on 1 procs for 1000 steps with 4000 atoms Performance: 6.648 ns/day, 3.610 hours/ns, 76.945 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059241 | 0.059241 | 0.059241 | 0.0 | 0.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22727 | 0.22727 | 0.22727 | 0.0 | 1.75 Other | | 0.07983 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316646 ave 316646 max 316646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316646 Ave neighs/atom = 79.1615 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14833.061 -14833.061 -14997.512 -14997.512 318.14211 318.14211 69393.745 69393.745 423.66683 423.66683 4000 -14841.336 -14841.336 -15000.06 -15000.06 307.06215 307.06215 69417.348 69417.348 -786.87786 -786.87786 Loop time of 11.5119 on 1 procs for 1000 steps with 4000 atoms Performance: 7.505 ns/day, 3.198 hours/ns, 86.866 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.154 | 11.154 | 11.154 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079887 | 0.079887 | 0.079887 | 0.0 | 0.69 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25837 | 0.25837 | 0.25837 | 0.0 | 2.24 Other | | 0.01989 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316602 ave 316602 max 316602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316602 Ave neighs/atom = 79.1505 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14841.336 -14841.336 -15000.06 -15000.06 307.06215 307.06215 69417.348 69417.348 -786.87786 -786.87786 5000 -14835.983 -14835.983 -14998.595 -14998.595 314.58485 314.58485 69403.668 69403.668 148.76705 148.76705 Loop time of 14.0869 on 1 procs for 1000 steps with 4000 atoms Performance: 6.133 ns/day, 3.913 hours/ns, 70.988 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.729 | 13.729 | 13.729 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059833 | 0.059833 | 0.059833 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21786 | 0.21786 | 0.21786 | 0.0 | 1.55 Other | | 0.07983 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316650 ave 316650 max 316650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316650 Ave neighs/atom = 79.1625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.186546453296, Press = 3.43960834836359 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14835.983 -14835.983 -14998.595 -14998.595 314.58485 314.58485 69403.668 69403.668 148.76705 148.76705 6000 -14840.65 -14840.65 -15000.725 -15000.725 309.67651 309.67651 69417.882 69417.882 -903.41897 -903.41897 Loop time of 13.4992 on 1 procs for 1000 steps with 4000 atoms Performance: 6.400 ns/day, 3.750 hours/ns, 74.078 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.047 | 13.047 | 13.047 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079261 | 0.079261 | 0.079261 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33309 | 0.33309 | 0.33309 | 0.0 | 2.47 Other | | 0.04003 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316602 ave 316602 max 316602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316602 Ave neighs/atom = 79.1505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.739068291968, Press = -24.8698148493485 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14840.65 -14840.65 -15000.725 -15000.725 309.67651 309.67651 69417.882 69417.882 -903.41897 -903.41897 7000 -14837.664 -14837.664 -15000.773 -15000.773 315.54374 315.54374 69432.056 69432.056 -1174.7083 -1174.7083 Loop time of 13.0658 on 1 procs for 1000 steps with 4000 atoms Performance: 6.613 ns/day, 3.629 hours/ns, 76.535 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.483 | 12.483 | 12.483 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3826 | 0.3826 | 0.3826 | 0.0 | 2.93 Other | | 0.08022 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316542 ave 316542 max 316542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316542 Ave neighs/atom = 79.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.0730948835, Press = -12.7575021212866 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14837.664 -14837.664 -15000.773 -15000.773 315.54374 315.54374 69432.056 69432.056 -1174.7083 -1174.7083 8000 -14837.882 -14837.882 -15001.439 -15001.439 316.41052 316.41052 69378.735 69378.735 30.507872 30.507872 Loop time of 13.7526 on 1 procs for 1000 steps with 4000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.713 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.27 | 13.27 | 13.27 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1195 | 0.1195 | 0.1195 | 0.0 | 0.87 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30286 | 0.30286 | 0.30286 | 0.0 | 2.20 Other | | 0.05989 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316434 ave 316434 max 316434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316434 Ave neighs/atom = 79.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360646779725, Press = -10.1213833228495 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14837.882 -14837.882 -15001.439 -15001.439 316.41052 316.41052 69378.735 69378.735 30.507872 30.507872 9000 -14833.69 -14833.69 -15000.057 -15000.057 321.8498 321.8498 69411.464 69411.464 -445.42145 -445.42145 Loop time of 13.0193 on 1 procs for 1000 steps with 4000 atoms Performance: 6.636 ns/day, 3.616 hours/ns, 76.809 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.548 | 12.548 | 12.548 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.78 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.31376 | 0.31376 | 0.31376 | 0.0 | 2.41 Other | | 0.05681 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316504 ave 316504 max 316504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316504 Ave neighs/atom = 79.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.173821166573, Press = -5.70951006759007 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14833.69 -14833.69 -15000.057 -15000.057 321.8498 321.8498 69411.464 69411.464 -445.42145 -445.42145 10000 -14840.853 -14840.853 -15000.662 -15000.662 309.16 328.86285 69501.346 69501.346 -512.78755 -512.78755 Loop time of 12.8365 on 1 procs for 1000 steps with 4000 atoms Performance: 6.731 ns/day, 3.566 hours/ns, 77.903 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.43 | 12.43 | 12.43 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060029 | 0.060029 | 0.060029 | 0.0 | 0.47 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.28625 | 0.28625 | 0.28625 | 0.0 | 2.23 Other | | 0.06017 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316778 ave 316778 max 316778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316778 Ave neighs/atom = 79.1945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.705621565166, Press = -3.46596344409235 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14820.152 -14820.152 -14990.145 -14990.145 328.86285 328.86285 69501.346 69501.346 -512.78755 -512.78755 11000 -14820.674 -14820.674 -14992.265 -14992.265 331.95336 331.95336 69472.031 69472.031 -247.11892 -247.11892 Loop time of 12.9658 on 1 procs for 1000 steps with 4000 atoms Performance: 6.664 ns/day, 3.602 hours/ns, 77.126 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.441 | 12.441 | 12.441 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060501 | 0.060501 | 0.060501 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40443 | 0.40443 | 0.40443 | 0.0 | 3.12 Other | | 0.06001 | | | 0.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316590 ave 316590 max 316590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316590 Ave neighs/atom = 79.1475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794027572938, Press = -11.0557744806408 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14820.674 -14820.674 -14992.265 -14992.265 331.95336 331.95336 69472.031 69472.031 -247.11892 -247.11892 12000 -14813.954 -14813.954 -14987.622 -14987.622 335.97153 335.97153 69536.132 69536.132 -763.70466 -763.70466 Loop time of 12.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 6.756 ns/day, 3.552 hours/ns, 78.194 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.246 | 12.246 | 12.246 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10009 | 0.10009 | 0.10009 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42277 | 0.42277 | 0.42277 | 0.0 | 3.31 Other | | 0.01997 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316542 ave 316542 max 316542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316542 Ave neighs/atom = 79.1355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725731141363, Press = -7.95281358101994 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14813.954 -14813.954 -14987.622 -14987.622 335.97153 335.97153 69536.132 69536.132 -763.70466 -763.70466 13000 -14823.705 -14823.705 -14993.414 -14993.414 328.31448 328.31448 69425.001 69425.001 831.30115 831.30115 Loop time of 12.7505 on 1 procs for 1000 steps with 4000 atoms Performance: 6.776 ns/day, 3.542 hours/ns, 78.428 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.23 | 12.23 | 12.23 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.94 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32059 | 0.32059 | 0.32059 | 0.0 | 2.51 Other | | 0.07994 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316486 ave 316486 max 316486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316486 Ave neighs/atom = 79.1215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.645619582778, Press = -8.3022740711042 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14823.705 -14823.705 -14993.414 -14993.414 328.31448 328.31448 69425.001 69425.001 831.30115 831.30115 14000 -14817.443 -14817.443 -14988.38 -14988.38 330.68813 330.68813 69541.411 69541.411 -1160.5444 -1160.5444 Loop time of 11.9708 on 1 procs for 1000 steps with 4000 atoms Performance: 7.218 ns/day, 3.325 hours/ns, 83.537 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.482 | 11.482 | 11.482 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04063 | 0.04063 | 0.04063 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36757 | 0.36757 | 0.36757 | 0.0 | 3.07 Other | | 0.08016 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316686 ave 316686 max 316686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316686 Ave neighs/atom = 79.1715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.553036068481, Press = -3.7807561687678 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14817.443 -14817.443 -14988.38 -14988.38 330.68813 330.68813 69541.411 69541.411 -1160.5444 -1160.5444 15000 -14816.337 -14816.337 -14989.673 -14989.673 335.33096 335.33096 69496.826 69496.826 -114.14607 -114.14607 Loop time of 12.1441 on 1 procs for 1000 steps with 4000 atoms Performance: 7.115 ns/day, 3.373 hours/ns, 82.345 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.708 | 11.708 | 11.708 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060416 | 0.060416 | 0.060416 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31562 | 0.31562 | 0.31562 | 0.0 | 2.60 Other | | 0.06005 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316562 ave 316562 max 316562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316562 Ave neighs/atom = 79.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.575194959265, Press = -0.824618808642733 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14816.337 -14816.337 -14989.673 -14989.673 335.33096 335.33096 69496.826 69496.826 -114.14607 -114.14607 16000 -14820.274 -14820.274 -14991.764 -14991.764 331.75827 331.75827 69405.784 69405.784 1706.5637 1706.5637 Loop time of 10.9999 on 1 procs for 1000 steps with 4000 atoms Performance: 7.855 ns/day, 3.056 hours/ns, 90.910 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.721 | 10.721 | 10.721 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07585 | 0.07585 | 0.07585 | 0.0 | 0.69 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1829 | 0.1829 | 0.1829 | 0.0 | 1.66 Other | | 0.01986 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316496 ave 316496 max 316496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316496 Ave neighs/atom = 79.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.52287236336, Press = -1.06207819046293 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14820.274 -14820.274 -14991.764 -14991.764 331.75827 331.75827 69405.784 69405.784 1706.5637 1706.5637 17000 -14815.497 -14815.497 -14986.724 -14986.724 331.25181 331.25181 69467.056 69467.056 1167.5826 1167.5826 Loop time of 9.85746 on 1 procs for 1000 steps with 4000 atoms Performance: 8.765 ns/day, 2.738 hours/ns, 101.446 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5138 | 9.5138 | 9.5138 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040508 | 0.040508 | 0.040508 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24303 | 0.24303 | 0.24303 | 0.0 | 2.47 Other | | 0.06008 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316748 ave 316748 max 316748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316748 Ave neighs/atom = 79.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.554621059657, Press = -4.06415657621861 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14815.497 -14815.497 -14986.724 -14986.724 331.25181 331.25181 69467.056 69467.056 1167.5826 1167.5826 18000 -14822.452 -14822.452 -14990.787 -14990.787 325.65386 325.65386 69431.504 69431.504 1380.4924 1380.4924 Loop time of 11.265 on 1 procs for 1000 steps with 4000 atoms Performance: 7.670 ns/day, 3.129 hours/ns, 88.771 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 96.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060073 | 0.060073 | 0.060073 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30338 | 0.30338 | 0.30338 | 0.0 | 2.69 Other | | 0.01991 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316768 ave 316768 max 316768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316768 Ave neighs/atom = 79.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.528699543158, Press = -0.119706370645414 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14822.452 -14822.452 -14990.787 -14990.787 325.65386 325.65386 69431.504 69431.504 1380.4924 1380.4924 19000 -14815.804 -14815.804 -14989.133 -14989.133 335.31818 335.31818 69468.518 69468.518 491.31121 491.31121 Loop time of 12.064 on 1 procs for 1000 steps with 4000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.891 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.56 | 11.56 | 11.56 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060301 | 0.060301 | 0.060301 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42363 | 0.42363 | 0.42363 | 0.0 | 3.51 Other | | 0.01994 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316726 ave 316726 max 316726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316726 Ave neighs/atom = 79.1815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.546942255989, Press = -3.24651622048981 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14815.804 -14815.804 -14989.133 -14989.133 335.31818 335.31818 69468.518 69468.518 491.31121 491.31121 20000 -14813.856 -14813.856 -14989.052 -14989.052 338.92891 338.92891 69481.096 69481.096 285.16438 285.16438 Loop time of 11.3882 on 1 procs for 1000 steps with 4000 atoms Performance: 7.587 ns/day, 3.163 hours/ns, 87.810 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.027 | 11.027 | 11.027 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079467 | 0.079467 | 0.079467 | 0.0 | 0.70 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 2.30 Other | | 0.01966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316590 ave 316590 max 316590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316590 Ave neighs/atom = 79.1475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.530346382002, Press = -1.23891101413155 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14813.856 -14813.856 -14989.052 -14989.052 338.92891 338.92891 69481.096 69481.096 285.16438 285.16438 21000 -14820.847 -14820.847 -14988.348 -14988.348 324.04258 324.04258 69455.647 69455.647 1130.6958 1130.6958 Loop time of 10.4869 on 1 procs for 1000 steps with 4000 atoms Performance: 8.239 ns/day, 2.913 hours/ns, 95.357 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079594 | 0.079594 | 0.079594 | 0.0 | 0.76 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24085 | 0.24085 | 0.24085 | 0.0 | 2.30 Other | | 0.04087 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316802 ave 316802 max 316802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316802 Ave neighs/atom = 79.2005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.637612871691, Press = 0.931979585297454 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14820.847 -14820.847 -14988.348 -14988.348 324.04258 324.04258 69455.647 69455.647 1130.6958 1130.6958 22000 -14815.235 -14815.235 -14986.41 -14986.41 331.14943 331.14943 69425.643 69425.643 2398.7285 2398.7285 Loop time of 10.381 on 1 procs for 1000 steps with 4000 atoms Performance: 8.323 ns/day, 2.884 hours/ns, 96.330 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9846 | 9.9846 | 9.9846 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079884 | 0.079884 | 0.079884 | 0.0 | 0.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25638 | 0.25638 | 0.25638 | 0.0 | 2.47 Other | | 0.06008 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316788 ave 316788 max 316788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316788 Ave neighs/atom = 79.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.664182746046, Press = -0.218710710516795 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14815.235 -14815.235 -14986.41 -14986.41 331.14943 331.14943 69425.643 69425.643 2398.7285 2398.7285 23000 -14819.695 -14819.695 -14988.668 -14988.668 326.89021 326.89021 69521.18 69521.18 -763.16919 -763.16919 Loop time of 10.0316 on 1 procs for 1000 steps with 4000 atoms Performance: 8.613 ns/day, 2.787 hours/ns, 99.685 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7659 | 9.7659 | 9.7659 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040417 | 0.040417 | 0.040417 | 0.0 | 0.40 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20534 | 0.20534 | 0.20534 | 0.0 | 2.05 Other | | 0.01989 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316788 ave 316788 max 316788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316788 Ave neighs/atom = 79.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697423305276, Press = -0.98034614638186 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14819.695 -14819.695 -14988.668 -14988.668 326.89021 326.89021 69521.18 69521.18 -763.16919 -763.16919 24000 -14816.007 -14816.007 -14989.62 -14989.62 335.86664 335.86664 69495.219 69495.219 -208.55235 -208.55235 Loop time of 11.6794 on 1 procs for 1000 steps with 4000 atoms Performance: 7.398 ns/day, 3.244 hours/ns, 85.621 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.237 | 11.237 | 11.237 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099851 | 0.099851 | 0.099851 | 0.0 | 0.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30246 | 0.30246 | 0.30246 | 0.0 | 2.59 Other | | 0.03971 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316670 ave 316670 max 316670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316670 Ave neighs/atom = 79.1675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671157792033, Press = -0.855000336349224 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14816.007 -14816.007 -14989.62 -14989.62 335.86664 335.86664 69495.219 69495.219 -208.55235 -208.55235 25000 -14814.687 -14814.687 -14987.206 -14987.206 333.74995 333.74995 69457.039 69457.039 1326.3836 1326.3836 Loop time of 9.26037 on 1 procs for 1000 steps with 4000 atoms Performance: 9.330 ns/day, 2.572 hours/ns, 107.987 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9983 | 8.9983 | 8.9983 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039597 | 0.039597 | 0.039597 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 2.19 Other | | 0.01953 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316608 ave 316608 max 316608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316608 Ave neighs/atom = 79.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777214965355, Press = -2.97912104141192 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14814.687 -14814.687 -14987.206 -14987.206 333.74995 333.74995 69457.039 69457.039 1326.3836 1326.3836 26000 -14816.157 -14816.157 -14989.451 -14989.451 335.2492 335.2492 69490.676 69490.676 -103.94127 -103.94127 Loop time of 9.74702 on 1 procs for 1000 steps with 4000 atoms Performance: 8.864 ns/day, 2.708 hours/ns, 102.595 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4047 | 9.4047 | 9.4047 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05991 | 0.05991 | 0.05991 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2626 | 0.2626 | 0.2626 | 0.0 | 2.69 Other | | 0.01973 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316736 ave 316736 max 316736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316736 Ave neighs/atom = 79.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831712413876, Press = -2.85025496982197 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14816.157 -14816.157 -14989.451 -14989.451 335.2492 335.2492 69490.676 69490.676 -103.94127 -103.94127 27000 -14815.992 -14815.992 -14990.105 -14990.105 336.83354 336.83354 69523.797 69523.797 -1241.1342 -1241.1342 Loop time of 11.7777 on 1 procs for 1000 steps with 4000 atoms Performance: 7.336 ns/day, 3.272 hours/ns, 84.906 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.314 | 11.314 | 11.314 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060757 | 0.060757 | 0.060757 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32256 | 0.32256 | 0.32256 | 0.0 | 2.74 Other | | 0.0803 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316594 ave 316594 max 316594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316594 Ave neighs/atom = 79.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908077159573, Press = -0.996170349729681 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14815.992 -14815.992 -14990.105 -14990.105 336.83354 336.83354 69523.797 69523.797 -1241.1342 -1241.1342 28000 -14822.076 -14822.076 -14994.821 -14994.821 334.18807 334.18807 69424.17 69424.17 309.49718 309.49718 Loop time of 9.92035 on 1 procs for 1000 steps with 4000 atoms Performance: 8.709 ns/day, 2.756 hours/ns, 100.803 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.598 | 9.598 | 9.598 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059499 | 0.059499 | 0.059499 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 2.45 Other | | 0.01971 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316484 ave 316484 max 316484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316484 Ave neighs/atom = 79.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860462247665, Press = -0.0821874771740806 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14822.076 -14822.076 -14994.821 -14994.821 334.18807 334.18807 69424.17 69424.17 309.49718 309.49718 29000 -14811.729 -14811.729 -14986.249 -14986.249 337.62175 337.62175 69559.754 69559.754 -1182.6059 -1182.6059 Loop time of 11.1764 on 1 procs for 1000 steps with 4000 atoms Performance: 7.731 ns/day, 3.105 hours/ns, 89.474 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.863 | 10.863 | 10.863 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070038 | 0.070038 | 0.070038 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20313 | 0.20313 | 0.20313 | 0.0 | 1.82 Other | | 0.03983 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316664 ave 316664 max 316664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316664 Ave neighs/atom = 79.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911054543461, Press = -0.681413366054334 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14811.729 -14811.729 -14986.249 -14986.249 337.62175 337.62175 69559.754 69559.754 -1182.6059 -1182.6059 30000 -14817.308 -14817.308 -14988.647 -14988.647 331.46672 331.46672 69505.849 69505.849 -461.25977 -461.25977 Loop time of 9.9475 on 1 procs for 1000 steps with 4000 atoms Performance: 8.686 ns/day, 2.763 hours/ns, 100.528 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5432 | 9.5432 | 9.5432 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080259 | 0.080259 | 0.080259 | 0.0 | 0.81 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28399 | 0.28399 | 0.28399 | 0.0 | 2.85 Other | | 0.04003 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316538 ave 316538 max 316538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316538 Ave neighs/atom = 79.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919881231329, Press = -1.22476370549082 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14817.308 -14817.308 -14988.647 -14988.647 331.46672 331.46672 69505.849 69505.849 -461.25977 -461.25977 31000 -14818.979 -14818.979 -14990.349 -14990.349 331.52752 331.52752 69488.394 69488.394 -321.47095 -321.47095 Loop time of 10.6144 on 1 procs for 1000 steps with 4000 atoms Performance: 8.140 ns/day, 2.948 hours/ns, 94.212 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.159 | 10.159 | 10.159 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 1.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30463 | 0.30463 | 0.30463 | 0.0 | 2.87 Other | | 0.04029 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316568 ave 316568 max 316568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316568 Ave neighs/atom = 79.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965767863524, Press = -1.47488402413613 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocatimax) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14860.349 -14860.349 -15013.37 -15013.37 296.03078 296.03078 69301.375 69301.375 -839.34554 -839.34554 32000 -14860.302 -14860.302 -15010.022 -15010.022 289.64205 289.64205 69318.08 69318.08 -600.60957 -600.60957 Loop time of 10.2409 on 1 procs for 1000 steps with 4000 atoms Performance: 8.437 ns/day, 2.845 hours/ns, 97.648 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8953 | 9.8953 | 9.8953 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099358 | 0.099358 | 0.099358 | 0.0 | 0.97 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22626 | 0.22626 | 0.22626 | 0.0 | 2.21 Other | | 0.01997 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316246 ave 316246 max 316246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316246 Ave neighs/atom = 79.0615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428574717854, Press = 0.174521198812418 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14860.302 -14860.302 -15010.022 -15010.022 289.64205 289.64205 69318.08 69318.08 -600.60957 -600.60957 33000 -14862.376 -14862.376 -15013.78 -15013.78 292.90011 292.90011 69261.377 69261.377 331.05246 331.05246 Loop time of 10.3522 on 1 procs for 1000 steps with 4000 atoms Performance: 8.346 ns/day, 2.876 hours/ns, 96.598 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9332 | 9.9332 | 9.9332 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097885 | 0.097885 | 0.097885 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28136 | 0.28136 | 0.28136 | 0.0 | 2.72 Other | | 0.03971 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316498 ave 316498 max 316498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316498 Ave neighs/atom = 79.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365888749387, Press = 0.22057484946614 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14862.376 -14862.376 -15013.78 -15013.78 292.90011 292.90011 69261.377 69261.377 331.05246 331.05246 34000 -14859.749 -14859.749 -15010.954 -15010.954 292.51636 292.51636 69296.469 69296.469 36.993336 36.993336 Loop time of 8.85868 on 1 procs for 1000 steps with 4000 atoms Performance: 9.753 ns/day, 2.461 hours/ns, 112.884 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5384 | 8.5384 | 8.5384 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058767 | 0.058767 | 0.058767 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22188 | 0.22188 | 0.22188 | 0.0 | 2.50 Other | | 0.03961 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316488 ave 316488 max 316488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316488 Ave neighs/atom = 79.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386099554573, Press = -0.420697700078776 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14859.749 -14859.749 -15010.954 -15010.954 292.51636 292.51636 69296.469 69296.469 36.993336 36.993336 35000 -14864.484 -14864.484 -15013.653 -15013.653 288.57828 288.57828 69317.801 69317.801 -1368.85 -1368.85 Loop time of 9.13514 on 1 procs for 1000 steps with 4000 atoms Performance: 9.458 ns/day, 2.538 hours/ns, 109.467 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7928 | 8.7928 | 8.7928 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058923 | 0.058923 | 0.058923 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22344 | 0.22344 | 0.22344 | 0.0 | 2.45 Other | | 0.05997 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316528 ave 316528 max 316528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316528 Ave neighs/atom = 79.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355537068813, Press = -0.560795664676349 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14864.484 -14864.484 -15013.653 -15013.653 288.57828 288.57828 69317.801 69317.801 -1368.85 -1368.85 36000 -14860.15 -14860.15 -15010.755 -15010.755 291.35437 291.35437 69319.716 69319.716 -706.98314 -706.98314 Loop time of 8.95021 on 1 procs for 1000 steps with 4000 atoms Performance: 9.653 ns/day, 2.486 hours/ns, 111.729 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7296 | 8.7296 | 8.7296 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038655 | 0.038655 | 0.038655 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16203 | 0.16203 | 0.16203 | 0.0 | 1.81 Other | | 0.0199 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316356 ave 316356 max 316356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316356 Ave neighs/atom = 79.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307525981593, Press = -0.24710484938766 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14860.15 -14860.15 -15010.755 -15010.755 291.35437 291.35437 69319.716 69319.716 -706.98314 -706.98314 37000 -14857.839 -14857.839 -15006.178 -15006.178 286.97101 286.97101 69287.566 69287.566 1296.6932 1296.6932 Loop time of 8.11123 on 1 procs for 1000 steps with 4000 atoms Performance: 10.652 ns/day, 2.253 hours/ns, 123.286 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8504 | 7.8504 | 7.8504 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038658 | 0.038658 | 0.038658 | 0.0 | 0.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20244 | 0.20244 | 0.20244 | 0.0 | 2.50 Other | | 0.01969 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316440 ave 316440 max 316440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316440 Ave neighs/atom = 79.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.253818496753, Press = 0.201835621918976 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14857.839 -14857.839 -15006.178 -15006.178 286.97101 286.97101 69287.566 69287.566 1296.6932 1296.6932 38000 -14864.011 -14864.011 -15012.045 -15012.045 286.38188 286.38188 69272.662 69272.662 150.41512 150.41512 Loop time of 8.46192 on 1 procs for 1000 steps with 4000 atoms Performance: 10.210 ns/day, 2.351 hours/ns, 118.176 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1122 | 8.1122 | 8.1122 | 0.0 | 95.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038861 | 0.038861 | 0.038861 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29109 | 0.29109 | 0.29109 | 0.0 | 3.44 Other | | 0.01976 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316642 ave 316642 max 316642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316642 Ave neighs/atom = 79.1605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.257431761003, Press = 0.631583688631142 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14864.011 -14864.011 -15012.045 -15012.045 286.38188 286.38188 69272.662 69272.662 150.41512 150.41512 39000 -14855.057 -14855.057 -15009.838 -15009.838 299.43532 299.43532 69333.319 69333.319 -666.51591 -666.51591 Loop time of 8.70407 on 1 procs for 1000 steps with 4000 atoms Performance: 9.926 ns/day, 2.418 hours/ns, 114.889 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.404 | 8.404 | 8.404 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038693 | 0.038693 | 0.038693 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24169 | 0.24169 | 0.24169 | 0.0 | 2.78 Other | | 0.01971 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 316480 ave 316480 max 316480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 316480 Ave neighs/atom = 79.12 Neighbor list builds = 0 Dangerous builds = 0 69298.2646330284 LAMMPS calculation completed