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 = 3.63857 3.63857 3.63857 Created orthogonal box = (0 0 0) to (36.3857 36.3857 36.3857) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000527859 secs Initial system volume: 48171.6644157312 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13454.441 -13454.441 -13626.65 -13626.65 333.15 333.15 48171.664 48171.664 3818.3465 3818.3465 1000 -13265.754 -13265.754 -13441.519 -13441.519 340.02832 340.02832 48450.136 48450.136 -1054.9082 -1054.9082 Loop time of 65.9607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.322 hours/ns, 15.161 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.549 | 65.549 | 65.549 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13745 | 0.13745 | 0.13745 | 0.0 | 0.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.23146 | 0.23146 | 0.23146 | 0.0 | 0.35 Other | | 0.04262 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13265.754 -13265.754 -13441.519 -13441.519 340.02832 340.02832 48450.136 48450.136 -1054.9082 -1054.9082 2000 -13283.251 -13283.251 -13458.183 -13458.183 338.41883 338.41883 48299.232 48299.232 2445.0243 2445.0243 Loop time of 65.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.301 hours/ns, 15.178 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.253 | 65.253 | 65.253 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25815 | 0.25815 | 0.25815 | 0.0 | 0.39 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35039 | 0.35039 | 0.35039 | 0.0 | 0.53 Other | | 0.02254 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27848e+06 ave 1.27848e+06 max 1.27848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278480 Ave neighs/atom = 319.62 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13283.251 -13283.251 -13458.183 -13458.183 338.41883 338.41883 48299.232 48299.232 2445.0243 2445.0243 3000 -13270.037 -13270.037 -13446.129 -13446.129 340.66188 340.66188 48381.851 48381.851 534.78623 534.78623 Loop time of 65.6359 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.232 hours/ns, 15.236 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.13 | 65.13 | 65.13 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11788 | 0.11788 | 0.11788 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.36556 | 0.36556 | 0.36556 | 0.0 | 0.56 Other | | 0.02239 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27917e+06 ave 1.27917e+06 max 1.27917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279172 Ave neighs/atom = 319.793 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13270.037 -13270.037 -13446.129 -13446.129 340.66188 340.66188 48381.851 48381.851 534.78623 534.78623 4000 -13278.678 -13278.678 -13453.801 -13453.801 338.78701 338.78701 48426.441 48426.441 -1153.3755 -1153.3755 Loop time of 63.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.93 | 62.93 | 62.93 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.21 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.4217 | 0.4217 | 0.4217 | 0.0 | 0.66 Other | | 0.04268 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27883e+06 ave 1.27883e+06 max 1.27883e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278834 Ave neighs/atom = 319.709 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13278.678 -13278.678 -13453.801 -13453.801 338.78701 338.78701 48426.441 48426.441 -1153.3755 -1153.3755 5000 -13273.828 -13273.828 -13447.76 -13447.76 336.48424 336.48424 48389.813 48389.813 120.71565 120.71565 Loop time of 57.7646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.046 hours/ns, 17.312 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.268 | 57.268 | 57.268 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097407 | 0.097407 | 0.097407 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35668 | 0.35668 | 0.35668 | 0.0 | 0.62 Other | | 0.04252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27893e+06 ave 1.27893e+06 max 1.27893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278934 Ave neighs/atom = 319.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.398673608355, Press = -419.097097952797 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13273.828 -13273.828 -13447.76 -13447.76 336.48424 336.48424 48389.813 48389.813 120.71565 120.71565 6000 -13276.364 -13276.364 -13447.088 -13447.088 330.27692 330.27692 48332.571 48332.571 1738.7768 1738.7768 Loop time of 57.9285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.091 hours/ns, 17.263 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 | 57.315 | 57.315 | 57.315 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19074 | 0.19074 | 0.19074 | 0.0 | 0.33 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.36005 | 0.36005 | 0.36005 | 0.0 | 0.62 Other | | 0.06218 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27879e+06 ave 1.27879e+06 max 1.27879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278790 Ave neighs/atom = 319.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884239827121, Press = 0.849495674992459 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13276.364 -13276.364 -13447.088 -13447.088 330.27692 330.27692 48332.571 48332.571 1738.7768 1738.7768 7000 -13274.195 -13274.195 -13445.992 -13445.992 332.35283 332.35283 48442.026 48442.026 -1369.7458 -1369.7458 Loop time of 60.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.840 hours/ns, 16.495 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.105 | 60.105 | 60.105 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16761 | 0.16761 | 0.16761 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31072 | 0.31072 | 0.31072 | 0.0 | 0.51 Other | | 0.04277 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27914e+06 ave 1.27914e+06 max 1.27914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279142 Ave neighs/atom = 319.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.201652869234, Press = 20.6523297822376 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13274.195 -13274.195 -13445.992 -13445.992 332.35283 332.35283 48442.026 48442.026 -1369.7458 -1369.7458 8000 -13276.866 -13276.866 -13449.342 -13449.342 333.66649 333.66649 48427.564 48427.564 -1041.3378 -1041.3378 Loop time of 61.8122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.170 hours/ns, 16.178 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.251 | 61.251 | 61.251 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41709 | 0.41709 | 0.41709 | 0.0 | 0.67 Other | | 0.03673 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27852e+06 ave 1.27852e+06 max 1.27852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278524 Ave neighs/atom = 319.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.262897611944, Press = -25.1363189811355 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13276.866 -13276.866 -13449.342 -13449.342 333.66649 333.66649 48427.564 48427.564 -1041.3378 -1041.3378 9000 -13276.236 -13276.236 -13450.095 -13450.095 336.34217 336.34217 48352.229 48352.229 1053.7937 1053.7937 Loop time of 61.903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.195 hours/ns, 16.154 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.355 | 61.355 | 61.355 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37686 | 0.37686 | 0.37686 | 0.0 | 0.61 Other | | 0.06319 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27888e+06 ave 1.27888e+06 max 1.27888e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278884 Ave neighs/atom = 319.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.106310975903, Press = -4.18741400517342 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13276.236 -13276.236 -13450.095 -13450.095 336.34217 336.34217 48352.229 48352.229 1053.7937 1053.7937 10000 -13273.217 -13273.217 -13447.443 -13447.443 337.05177 337.05177 48413.232 48413.232 -523.47378 -523.47378 Loop time of 68.0773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.689 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.468 | 67.468 | 67.468 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17793 | 0.17793 | 0.17793 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38795 | 0.38795 | 0.38795 | 0.0 | 0.57 Other | | 0.04297 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27903e+06 ave 1.27903e+06 max 1.27903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279030 Ave neighs/atom = 319.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118201352062, Press = 3.93231226028054 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13273.217 -13273.217 -13447.443 -13447.443 337.05177 337.05177 48413.232 48413.232 -523.47378 -523.47378 11000 -13279.164 -13279.164 -13449.124 -13449.124 328.79911 328.79911 48417.426 48417.426 -764.48843 -764.48843 Loop time of 72.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.199 ns/day, 20.013 hours/ns, 13.880 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.37 | 71.37 | 71.37 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.107 | 0.107 | 0.107 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48765 | 0.48765 | 0.48765 | 0.0 | 0.68 Other | | 0.08264 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27889e+06 ave 1.27889e+06 max 1.27889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278890 Ave neighs/atom = 319.723 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.178525948394, Press = -8.61120508328647 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13279.164 -13279.164 -13449.124 -13449.124 328.79911 328.79911 48417.426 48417.426 -764.48843 -764.48843 12000 -13274.76 -13274.76 -13445.097 -13445.097 329.52741 329.52741 48339.018 48339.018 1798.6448 1798.6448 Loop time of 70.6268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.619 hours/ns, 14.159 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.917 | 69.917 | 69.917 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47916 | 0.47916 | 0.47916 | 0.0 | 0.68 Other | | 0.06292 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27869e+06 ave 1.27869e+06 max 1.27869e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278694 Ave neighs/atom = 319.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934137510435, Press = -2.37518517919067 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13274.76 -13274.76 -13445.097 -13445.097 329.52741 329.52741 48339.018 48339.018 1798.6448 1798.6448 13000 -13285.126 -13285.126 -13448.885 -13448.885 316.80365 316.80365 48422.002 48422.002 -992.31475 -992.31475 Loop time of 66.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.568 hours/ns, 14.960 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.245 | 66.245 | 66.245 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10734 | 0.10734 | 0.10734 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44782 | 0.44782 | 0.44782 | 0.0 | 0.67 Other | | 0.04252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27885e+06 ave 1.27885e+06 max 1.27885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278848 Ave neighs/atom = 319.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766420280019, Press = 10.4941137630566 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13285.126 -13285.126 -13448.885 -13448.885 316.80365 316.80365 48422.002 48422.002 -992.31475 -992.31475 14000 -13276.349 -13276.349 -13444.564 -13444.564 325.42274 325.42274 48456.187 48456.187 -1697.2683 -1697.2683 Loop time of 68.0977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.916 hours/ns, 14.685 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.519 | 67.519 | 67.519 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34796 | 0.34796 | 0.34796 | 0.0 | 0.51 Other | | 0.04277 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27866e+06 ave 1.27866e+06 max 1.27866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278662 Ave neighs/atom = 319.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.633285783277, Press = -5.07454924808162 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13276.349 -13276.349 -13444.564 -13444.564 325.42274 325.42274 48456.187 48456.187 -1697.2683 -1697.2683 15000 -13279.693 -13279.693 -13450.465 -13450.465 330.36817 330.36817 48348.818 48348.818 1062.7169 1062.7169 Loop time of 60.2093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.725 hours/ns, 16.609 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.762 | 59.762 | 59.762 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087488 | 0.087488 | 0.087488 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30742 | 0.30742 | 0.30742 | 0.0 | 0.51 Other | | 0.05273 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27859e+06 ave 1.27859e+06 max 1.27859e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278586 Ave neighs/atom = 319.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710027370966, Press = -3.43640133802287 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13279.693 -13279.693 -13450.465 -13450.465 330.36817 330.36817 48348.818 48348.818 1062.7169 1062.7169 16000 -13274.349 -13274.349 -13447.376 -13447.376 334.73222 334.73222 48378.148 48378.148 620.20238 620.20238 Loop time of 58.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.330 hours/ns, 17.011 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.279 | 58.279 | 58.279 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18752 | 0.18752 | 0.18752 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25716 | 0.25716 | 0.25716 | 0.0 | 0.44 Other | | 0.06282 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278856 Ave neighs/atom = 319.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.692696086022, Press = 1.10133884154447 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13274.349 -13274.349 -13447.376 -13447.376 334.73222 334.73222 48378.148 48378.148 620.20238 620.20238 17000 -13271.181 -13271.181 -13446.335 -13446.335 338.84726 338.84726 48426.305 48426.305 -718.0506 -718.0506 Loop time of 60.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.778 hours/ns, 16.556 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 | 59.843 | 59.843 | 59.843 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38702 | 0.38702 | 0.38702 | 0.0 | 0.64 Other | | 0.02242 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27886e+06 ave 1.27886e+06 max 1.27886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278858 Ave neighs/atom = 319.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764819221967, Press = 0.305802530303882 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13271.181 -13271.181 -13446.335 -13446.335 338.84726 338.84726 48426.305 48426.305 -718.0506 -718.0506 18000 -13273.884 -13273.884 -13446.942 -13446.942 334.7922 334.7922 48449.428 48449.428 -1510.9584 -1510.9584 Loop time of 58.9599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.378 hours/ns, 16.961 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.34 | 58.34 | 58.34 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14782 | 0.14782 | 0.14782 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38908 | 0.38908 | 0.38908 | 0.0 | 0.66 Other | | 0.08279 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27865e+06 ave 1.27865e+06 max 1.27865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278654 Ave neighs/atom = 319.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.953927031287, Press = -7.15299964043014 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13273.884 -13273.884 -13446.942 -13446.942 334.7922 334.7922 48449.428 48449.428 -1510.9584 -1510.9584 19000 -13269.186 -13269.186 -13445.187 -13445.187 340.48494 340.48494 48312.439 48312.439 2654.7621 2654.7621 Loop time of 55.7366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.482 hours/ns, 17.942 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.201 | 55.201 | 55.201 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32624 | 0.32624 | 0.32624 | 0.0 | 0.59 Other | | 0.06259 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27845e+06 ave 1.27845e+06 max 1.27845e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278450 Ave neighs/atom = 319.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982265062381, Press = -0.869777573937842 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13269.186 -13269.186 -13445.187 -13445.187 340.48494 340.48494 48312.439 48312.439 2654.7621 2654.7621 20000 -13276.239 -13276.239 -13448.14 -13448.14 332.55445 332.55445 48406.736 48406.736 -198.43156 -198.43156 Loop time of 53.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.756 hours/ns, 18.824 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.566 | 52.566 | 52.566 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35725 | 0.35725 | 0.35725 | 0.0 | 0.67 Other | | 0.08262 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27889e+06 ave 1.27889e+06 max 1.27889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278886 Ave neighs/atom = 319.721 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.130673313558, Press = 2.42674912452991 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13276.239 -13276.239 -13448.14 -13448.14 332.55445 332.55445 48406.736 48406.736 -198.43156 -198.43156 21000 -13274.887 -13274.887 -13448.583 -13448.583 336.02793 336.02793 48431.572 48431.572 -1090.0719 -1090.0719 Loop time of 65.0654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.074 hours/ns, 15.369 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.561 | 64.561 | 64.561 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17737 | 0.17737 | 0.17737 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30416 | 0.30416 | 0.30416 | 0.0 | 0.47 Other | | 0.02248 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27874e+06 ave 1.27874e+06 max 1.27874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278742 Ave neighs/atom = 319.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.153081632294, Press = -2.15648518800979 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13274.887 -13274.887 -13448.583 -13448.583 336.02793 336.02793 48431.572 48431.572 -1090.0719 -1090.0719 22000 -13280.422 -13280.422 -13450.949 -13450.949 329.89547 329.89547 48362.479 48362.479 805.38928 805.38928 Loop time of 61.0659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.963 hours/ns, 16.376 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.607 | 60.607 | 60.607 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16908 | 0.16908 | 0.16908 | 0.0 | 0.28 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24731 | 0.24731 | 0.24731 | 0.0 | 0.40 Other | | 0.04248 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27879e+06 ave 1.27879e+06 max 1.27879e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278788 Ave neighs/atom = 319.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.012833786582, Press = -1.68832905143492 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13280.422 -13280.422 -13450.949 -13450.949 329.89547 329.89547 48362.479 48362.479 805.38928 805.38928 23000 -13276.732 -13276.732 -13447.043 -13447.043 329.47828 329.47828 48360.395 48360.395 959.18934 959.18934 Loop time of 63.1939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.554 hours/ns, 15.824 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.658 | 62.658 | 62.658 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10701 | 0.10701 | 0.10701 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33631 | 0.33631 | 0.33631 | 0.0 | 0.53 Other | | 0.09266 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27898e+06 ave 1.27898e+06 max 1.27898e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278984 Ave neighs/atom = 319.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00234259021, Press = 3.47537565545467 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13276.732 -13276.732 -13447.043 -13447.043 329.47828 329.47828 48360.395 48360.395 959.18934 959.18934 24000 -13272.802 -13272.802 -13445.321 -13445.321 333.74916 333.74916 48487.612 48487.612 -2620.7051 -2620.7051 Loop time of 58.6053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.279 hours/ns, 17.063 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.132 | 58.132 | 58.132 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16711 | 0.16711 | 0.16711 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2595 | 0.2595 | 0.2595 | 0.0 | 0.44 Other | | 0.0467 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2788e+06 ave 1.2788e+06 max 1.2788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278800 Ave neighs/atom = 319.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990365081439, Press = 0.250741361694032 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13272.802 -13272.802 -13445.321 -13445.321 333.74916 333.74916 48487.612 48487.612 -2620.7051 -2620.7051 25000 -13277.28 -13277.28 -13450.255 -13450.255 334.63266 334.63266 48406.52 48406.52 -638.05172 -638.05172 Loop time of 61.5502 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.097 hours/ns, 16.247 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.165 | 61.165 | 61.165 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087307 | 0.087307 | 0.087307 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25596 | 0.25596 | 0.25596 | 0.0 | 0.42 Other | | 0.04228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27852e+06 ave 1.27852e+06 max 1.27852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278516 Ave neighs/atom = 319.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053215783841, Press = -2.38980592914501 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13277.28 -13277.28 -13450.255 -13450.255 334.63266 334.63266 48406.52 48406.52 -638.05172 -638.05172 26000 -13270.372 -13270.372 -13445.013 -13445.013 337.85483 337.85483 48328.768 48328.768 1916.6223 1916.6223 Loop time of 57.0701 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.853 hours/ns, 17.522 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 | 56.413 | 56.413 | 56.413 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16795 | 0.16795 | 0.16795 | 0.0 | 0.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.42699 | 0.42699 | 0.42699 | 0.0 | 0.75 Other | | 0.06255 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27881e+06 ave 1.27881e+06 max 1.27881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278810 Ave neighs/atom = 31r list builds = 0 Dangerous builds = 0 flag: Temp = 313.568474225887, Press = -0.456149342442944 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13294.515 -13294.515 -13458.942 -13458.942 318.09383 318.09383 48414.147 48414.147 -1313.2471 -1313.2471 27000 -13297.991 -13297.991 -13459.47 -13459.47 312.39215 312.39215 48324.506 48324.506 1228.5246 1228.5246 Loop time of 51.6125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.674 ns/day, 14.337 hours/ns, 19.375 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.156 | 51.156 | 51.156 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12759 | 0.12759 | 0.12759 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30642 | 0.30642 | 0.30642 | 0.0 | 0.59 Other | | 0.0226 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27887e+06 ave 1.27887e+06 max 1.27887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278874 Ave neighs/atom = 319.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.653871456279, Press = 1.38268301153285 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13297.991 -13297.991 -13459.47 -13459.47 312.39215 312.39215 48324.506 48324.506 1228.5246 1228.5246 28000 -13299.91 -13299.91 -13459.29 -13459.29 308.33072 308.33072 48409.297 48409.297 -1194.4845 -1194.4845 Loop time of 47.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.236 hours/ns, 20.987 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.152 | 47.152 | 47.152 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12772 | 0.12772 | 0.12772 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32554 | 0.32554 | 0.32554 | 0.0 | 0.68 Other | | 0.04253 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279116 Ave neighs/atom = 319.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.580075361036, Press = 0.492147776425702 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13299.91 -13299.91 -13459.29 -13459.29 308.33072 308.33072 48409.297 48409.297 -1194.4845 -1194.4845 29000 -13297.078 -13297.078 -13461.628 -13461.628 318.33322 318.33322 48316.431 48316.431 1224.4099 1224.4099 Loop time of 47.8967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.804 ns/day, 13.305 hours/ns, 20.878 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.38 | 47.38 | 47.38 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10782 | 0.10782 | 0.10782 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34626 | 0.34626 | 0.34626 | 0.0 | 0.72 Other | | 0.06274 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27902e+06 ave 1.27902e+06 max 1.27902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279020 Ave neighs/atom = 319.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.51510688855, Press = -0.664037160699827 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13297.078 -13297.078 -13461.628 -13461.628 318.33322 318.33322 48316.431 48316.431 1224.4099 1224.4099 30000 -13296.844 -13296.844 -13460.399 -13460.399 316.40793 316.40793 48434.759 48434.759 -2163.9684 -2163.9684 Loop time of 45.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.650 hours/ns, 21.959 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.147 | 45.147 | 45.147 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12347 | 0.12347 | 0.12347 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22544 | 0.22544 | 0.22544 | 0.0 | 0.50 Other | | 0.04251 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27935e+06 ave 1.27935e+06 max 1.27935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279352 Ave neighs/atom = 319.838 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.452404485607, Press = 2.56690515054647 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13296.844 -13296.844 -13460.399 -13460.399 316.40793 316.40793 48434.759 48434.759 -2163.9684 -2163.9684 31000 -13301.477 -13301.477 -13465.897 -13465.897 318.08153 318.08153 48336.699 48336.699 464.81021 464.81021 Loop time of 43.3734 on 1 procs for 1000 steps with 4000 atoms Performance: 1.992 ns/day, 12.048 hours/ns, 23.056 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.015 | 43.015 | 43.015 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087308 | 0.087308 | 0.087308 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24869 | 0.24869 | 0.24869 | 0.0 | 0.57 Other | | 0.02274 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27903e+06 ave 1.27903e+06 max 1.27903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279026 Ave neighs/atom = 319.757 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.456683066484, Press = -1.56800870036859 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13301.477 -13301.477 -13465.897 -13465.897 318.08153 318.08153 48336.699 48336.699 464.81021 464.81021 32000 -13296.63 -13296.63 -13459.583 -13459.583 315.24383 315.24383 48367.036 48367.036 -103.99985 -103.99985 Loop time of 43.25 on 1 procs for 1000 steps with 4000 atoms Performance: 1.998 ns/day, 12.014 hours/ns, 23.121 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 | 42.912 | 42.912 | 42.912 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088158 | 0.088158 | 0.088158 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20666 | 0.20666 | 0.20666 | 0.0 | 0.48 Other | | 0.04297 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2792e+06 ave 1.2792e+06 max 1.2792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279200 Ave neighs/atom = 319.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.432298611087, Press = 1.5299192256047 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13296.63 -13296.63 -13459.583 -13459.583 315.24383 315.24383 48367.036 48367.036 -103.99985 -103.99985 33000 -13300.904 -13300.904 -13461.104 -13461.104 309.91699 309.91699 48346.402 48346.402 366.07685 366.07685 Loop time of 43.8665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.970 ns/day, 12.185 hours/ns, 22.796 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 | 43.49 | 43.49 | 43.49 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087777 | 0.087777 | 0.087777 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26602 | 0.26602 | 0.26602 | 0.0 | 0.61 Other | | 0.02256 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27912e+06 ave 1.27912e+06 max 1.27912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279118 Ave neighs/atom = 319.779 Neighbor list builds = 0 Dangerous builds = 0 48365.6495513809 LAMMPS calculation completed 49, Press = -1.02085868056129 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13342.696 -13342.696 -13484.068 -13484.068 273.4934 273.4934 48342.802 48342.802 -953.99405 -953.99405 34000 -13343.457 -13343.457 -13485.32 -13485.32 274.44196 274.44196 48348.221 48348.221 -1148.8393 -1148.8393 Loop time of 35.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.884 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.55 | 35.55 | 35.55 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067005 | 0.067005 | 0.067005 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.62 Other | | 0.02226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279632 Ave neighs/atom = 319.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40420213483, Press = -0.729077137271282 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13343.457 -13343.457 -13485.32 -13485.32 274.44196 274.44196 48348.221 48348.221 -1148.8393 -1148.8393 35000 -13340.292 -13340.292 -13482.463 -13482.463 275.03962 275.03962 48339.334 48339.334 -768.25988 -768.25988 Loop time of 36.4037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.112 hours/ns, 27.470 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.067 | 36.067 | 36.067 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20264 | 0.20264 | 0.20264 | 0.0 | 0.56 Other | | 0.02242 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279532 Ave neighs/atom = 319.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393410946538, Press = -0.20784427665158 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13340.292 -13340.292 -13482.463 -13482.463 275.03962 275.03962 48339.334 48339.334 -768.25988 -768.25988 36000 -13343.122 -13343.122 -13481.305 -13481.305 267.32389 267.32389 48320.289 48320.289 -275.22326 -275.22326 Loop time of 32.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.910 hours/ns, 31.176 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.823 | 31.823 | 31.823 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067038 | 0.067038 | 0.067038 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.51 Other | | 0.02226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27952e+06 ave 1.27952e+06 max 1.27952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279516 Ave neighs/atom = 319.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331157794542, Press = 1.31472371314491 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13343.122 -13343.122 -13481.305 -13481.305 267.32389 267.32389 48320.289 48320.289 -275.22326 -275.22326 37000 -13340.668 -13340.668 -13481.037 -13481.037 271.55391 271.55391 48278.886 48278.886 1088.9956 1088.9956 Loop time of 28.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.968 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.345 | 28.345 | 28.345 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067627 | 0.067627 | 0.067627 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.57 Other | | 0.02226 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27957e+06 ave 1.27957e+06 max 1.27957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279570 Ave neighs/atom = 319.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.296815595684, Press = 0.631412150192312 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13340.668 -13340.668 -13481.037 -13481.037 271.55391 271.55391 48278.886 48278.886 1088.9956 1088.9956 38000 -13344.972 -13344.972 -13483.775 -13483.775 268.52399 268.52399 48274.171 48274.171 1056.8502 1056.8502 Loop time of 28.3231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.868 hours/ns, 35.307 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.071 | 28.071 | 28.071 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067287 | 0.067287 | 0.067287 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.57 Other | | 0.02277 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279634 Ave neighs/atom = 319.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.272576625577, Press = -0.565203772842669 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13344.972 -13344.972 -13483.775 -13483.775 268.52399 268.52399 48274.171 48274.171 1056.8502 1056.8502 39000 -13339.436 -13339.436 -13480.433 -13480.433 272.76744 272.76744 48284.646 48284.646 909.49947 909.49947 Loop time of 27.6801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.127 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 | 27.43 | 27.43 | 27.43 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066741 | 0.066741 | 0.066741 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.58 Other | | 0.02244 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279634 Ave neighs/atom = 319.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.257345420502, Press = -1.37750897078681 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13339.436 -13339.436 -13480.433 -13480.433 272.76744 272.76744 48284.646 48284.646 909.49947 909.49947 40000 -13341.189 -13341.189 -13483.855 -13483.855 275.99841 275.99841 48290.478 48290.478 582.42902 582.42902 Loop time of 27.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.684 hours/ns, 36.152 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 | 27.409 | 27.409 | 27.409 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066715 | 0.066715 | 0.066715 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.59 Other | | 0.02218 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27952e+06 ave 1.27952e+06 max 1.27952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279520 Ave neighs/atom = 319.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245947363987, Press = -1.49884643503928 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13341.189 -13341.189 -13483.855 -13483.855 275.99841 275.99841 48290.478 48290.478 582.42902 582.42902 41000 -13341.099 -13341.099 -13480.447 -13480.447 269.57721 269.57721 48330.545 48330.545 -484.97405 -484.97405 Loop time of 42.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.692 hours/ns, 23.759 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.675 | 41.675 | 41.675 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087101 | 0.087101 | 0.087101 | 0.0 | 0.21 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.30475 | 0.30475 | 0.30475 | 0.0 | 0.72 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27966e+06 ave 1.27966e+06 max 1.27966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279660 Ave neighs/atom = 319.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.252433500766, Press = -2.73458501563633 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13341.099 -13341.099 -13480.447 -13480.447 269.57721 269.57721 48330.545 48330.545 -484.97405 -484.97405 42000 -13342.159 -13342.159 -13482.69 -13482.69 271.8665 271.8665 48380.859 48380.859 -1998.0105 -1998.0105 Loop time of 52.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.706 hours/ns, 18.889 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.473 | 52.473 | 52.473 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28611 | 0.28611 | 0.28611 | 0.0 | 0.54 Other | | 0.04314 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279534 Ave neighs/atom = 319.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220083688249, Press = -1.79231461260511 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13342.159 -13342.159 -13482.69 -13482.69 271.8665 271.8665 48380.859 48380.859 -1998.0105 -1998.0105 43000 -13339.222 -13339.222 -13481.038 -13481.038 274.35221 274.35221 48341.072 48341.072 -777.62109 -777.62109 Loop time of 47.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.182 hours/ns, 21.072 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47 | 47 | 47 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086586 | 0.086586 | 0.086586 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34589 | 0.34589 | 0.34589 | 0.0 | 0.73 Other | | 0.02254 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279586 Ave neighs/atom = 319.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.242889162898, Press = -0.407528345379905 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13339.222 -13339.222 -13481.038 -13481.038 274.35221 274.35221 48341.072 48341.072 -777.62109 -777.62109 44000 -13342.218 -13342.218 -13481.198 -13481.198 268.86509 268.86509 48318.347 48318.347 -254.50177 -254.50177 Loop time of 50.5109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.031 hours/ns, 19.798 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.096 | 50.096 | 50.096 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26551 | 0.26551 | 0.26551 | 0.0 | 0.53 Other | | 0.04254 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27956e+06 ave 1.27956e+06 max 1.27956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279556 Ave neighs/atom = 319.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.265483006277, Press = -0.388353472872983 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13342.218 -13342.218 -13481.198 -13481.198 268.86509 268.86509 48318.347 48318.347 -254.50177 -254.50177 45000 -13336.422 -13336.422 -13479.102 -13479.102 276.02324 276.02324 48315.915 48315.915 134.50763 134.50763 Loop time of 47.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.207 hours/ns, 21.033 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.088 | 47.088 | 47.088 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086984 | 0.086984 | 0.086984 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 0.72 Other | | 0.02538 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27955e+06 ave 1.27955e+06 max 1.27955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279552 Ave neighs/atom = 319.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.282860565583, Press = -0.288807738700146 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13336.422 -13336.422 -13479.102 -13479.102 276.02324 276.02324 48315.915 48315.915 134.50763 134.50763 46000 -13343.877 -13343.877 -13484.278 -13484.278 271.61348 271.61348 48276.381 48276.381 917.2567 917.2567 Loop time of 46.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.844 hours/ns, 21.628 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.883 | 45.883 | 45.883 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086891 | 0.086891 | 0.086891 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24479 | 0.24479 | 0.24479 | 0.0 | 0.53 Other | | 0.02267 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279538 Ave neighs/atom = 319.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.305317097605, Press = -0.359194657139819 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13343.877 -13343.877 -13484.278 -13484.278 271.61348 271.61348 48276.381 48276.381 917.2567 917.2567 47000 -13338.173 -13338.173 -13479.171 -13479.171 272.77092 272.77092 48259.95 48259.95 1619.2253 1619.2253 Loop time of 45.9302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.758 hours/ns, 21.772 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.504 | 45.504 | 45.504 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 0.53 Other | | 0.07243 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2797e+06 ave 1.2797e+06 max 1.2797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279704 Ave neighs/atom = 319.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.300164706174, Press = -0.69083972163528 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13338.173 -13338.173 -13479.171 -13479.171 272.77092 272.77092 48259.95 48259.95 1619.2253 1619.2253 48000 -13340.809 -13340.809 -13481.584 -13481.584 272.33835 272.33835 48291.636 48291.636 741.96269 741.96269 Loop time of 47.543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 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 | 47.089 | 47.089 | 47.089 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.177 | 0.177 | 0.177 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 0.53 Other | | 0.02243 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27958e+06 ave 1.27958e+06 max 1.27958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279582 Ave neighs/atom = 319.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341725504841, Press = -1.26736914058789 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13340.809 -13340.809 -13481.584 -13481.584 272.33835 272.33835 48291.636 48291.636 741.96269 741.96269 49000 -13338.115 -13338.115 -13482.641 -13482.641 279.59618 279.59618 48344.808 48344.808 -916.80931 -916.80931 Loop time of 44.196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.862 | 43.862 | 43.862 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086591 | 0.086591 | 0.086591 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20531 | 0.20531 | 0.20531 | 0.0 | 0.46 Other | | 0.04251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27961e+06 ave 1.27961e+06 max 1.27961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279606 Ave neighs/atom = 319.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350070382995, Press = -1.6937773165907 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13338.115 -13338.115 -13482.641 -13482.641 279.59618 279.59618 48344.808 48344.808 -916.80931 -916.80931 50000 -13344.61 -13344.61 -13484.538 -13484.538 270.70008 270.70008 48370.425 48370.425 -1815.815 -1815.815 Loop time of 40.4073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.224 hours/ns, 24.748 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.012 | 40.012 | 40.012 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067825 | 0.067825 | 0.067825 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28473 | 0.28473 | 0.28473 | 0.0 | 0.70 Other | | 0.04239 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27951e+06 ave 1.27951e+06 max 1.27951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279510 Ave neighs/atom = 319.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379343261829, Press = -1.5820068845057 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13344.61 -13344.61 -13484.538 -13484.538 270.70008 270.70008 48370.425 48370.425 -1815.815 -1815.815 51000 -13342.533 -13342.533 -13481.754 -13481.754 269.33257 269.33257 48351.429 48351.429 -1177.9215 -1177.9215 Loop time of 40.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.269 hours/ns, 24.649 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.176 | 40.176 | 40.176 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2445 | 0.2445 | 0.2445 | 0.0 | 0.60 Other | | 0.04239 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.2796e+06 ave 1.2796e+06 max 1.2796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279600 Ave neighs/atom = 319.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329153177644, Press = -0.497487651175131 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13342.533 -13342.533 -13481.754 -13481.754 269.33257 269.33257 48351.429 48351.429 -1177.9215 -1177.9215 52000 -13340.816 -13340.816 -13482.172 -13482.172 273.46188 273.46188 48321.115 48321.115 -331.93254 -331.93254 Loop time of 38.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.885 | 37.885 | 37.885 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.48 Other | | 0.02217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279542 Ave neighs/atom = 319.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33376096204, Press = -0.501688399937595 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13340.816 -13340.816 -13482.172 -13482.172 273.46188 273.46188 48321.115 48321.115 -331.93254 -331.93254 53000 -13344.014 -13344.014 -13484.311 -13484.311 271.4153 271.4153 48307.436 48307.436 -43.47168 -43.47168 Loop time of 34.45 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.569 hours/ns, 29.028 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.096 | 34.096 | 34.096 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087277 | 0.087277 | 0.087277 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22422 | 0.22422 | 0.22422 | 0.0 | 0.65 Other | | 0.04291 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279588 Ave neighs/atom = 319.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299209973147, Press = -0.517760074021456 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13344.014 -13344.014 -13484.311 -13484.311 271.4153 271.4153 48307.436 48307.436 -43.47168 -43.47168 54000 -13340.792 -13340.792 -13481.572 -13481.572 272.34858 272.34858 48303.058 48303.058 232.20334 232.20334 Loop time of 44.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.446 | 44.446 | 44.446 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067886 | 0.067886 | 0.067886 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26714 | 0.26714 | 0.26714 | 0.0 | 0.60 Other | | 0.02834 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279688 Ave neighs/atom = 319.922 Neighbor list builds = 0 Dangerous builds = 0 48312.5600506059 LAMMPS calculation completed