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 = 3.63903 3.63903 3.63903 Created orthogonal box = (0 0 0) to (36.3903 36.3903 36.3903) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000562191 secs Initial system volume: 48189.9932835559 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13518.668 -13518.668 -13690.877 -13690.877 333.15 333.15 48189.993 48189.993 3816.9207 3816.9207 1000 -13334.563 -13334.563 -13511.264 -13511.264 341.83994 341.83994 48598.489 48598.489 -760.7022 -760.7022 Loop time of 26.3186 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.311 hours/ns, 37.996 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.923 | 25.923 | 25.923 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.50 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20236 | 0.20236 | 0.20236 | 0.0 | 0.77 Other | | 0.06123 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13334.563 -13334.563 -13511.264 -13511.264 341.83994 341.83994 48598.489 48598.489 -760.7022 -760.7022 2000 -13348.621 -13348.621 -13514.162 -13514.162 320.25063 320.25063 48488.708 48488.708 1923.3703 1923.3703 Loop time of 32.7226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.640 ns/day, 9.090 hours/ns, 30.560 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.254 | 32.254 | 32.254 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.56 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26336 | 0.26336 | 0.26336 | 0.0 | 0.80 Other | | 0.02159 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710210 ave 710210 max 710210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710210 Ave neighs/atom = 177.553 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13348.621 -13348.621 -13514.162 -13514.162 320.25063 320.25063 48488.708 48488.708 1923.3703 1923.3703 3000 -13341.813 -13341.813 -13512.799 -13512.799 330.78486 330.78486 48529.387 48529.387 859.84532 859.84532 Loop time of 34.7604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.656 hours/ns, 28.768 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.301 | 34.301 | 34.301 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11353 | 0.11353 | 0.11353 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32425 | 0.32425 | 0.32425 | 0.0 | 0.93 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711244 ave 711244 max 711244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711244 Ave neighs/atom = 177.811 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13341.813 -13341.813 -13512.799 -13512.799 330.78486 330.78486 48529.387 48529.387 859.84532 859.84532 4000 -13345.29 -13345.29 -13516.596 -13516.596 331.40238 331.40238 48607.857 48607.857 -1730.5912 -1730.5912 Loop time of 36.0866 on 1 procs for 1000 steps with 4000 atoms Performance: 2.394 ns/day, 10.024 hours/ns, 27.711 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.316 | 35.316 | 35.316 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19426 | 0.19426 | 0.19426 | 0.0 | 0.54 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.55505 | 0.55505 | 0.55505 | 0.0 | 1.54 Other | | 0.0215 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710856 ave 710856 max 710856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710856 Ave neighs/atom = 177.714 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13345.29 -13345.29 -13516.596 -13516.596 331.40238 331.40238 48607.857 48607.857 -1730.5912 -1730.5912 5000 -13345.307 -13345.307 -13516.418 -13516.418 331.02551 331.02551 48573.257 48573.257 -533.15651 -533.15651 Loop time of 41.6017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.556 hours/ns, 24.037 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.925 | 40.925 | 40.925 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24456 | 0.24456 | 0.24456 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48494 | 0.48494 | 0.48494 | 0.0 | 1.16 Other | | 0.08186 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709880 ave 709880 max 709880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709880 Ave neighs/atom = 177.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 248.23085316444, Press = 102.129812545367 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13430.586 -13430.586 -13562.579 -13562.579 255.35063 255.35063 48403.615 48403.615 514.22461 514.22461 6000 -13426.871 -13426.871 -13561.483 -13561.483 260.41476 260.41476 48445.339 48445.339 -675.91649 -675.91649 Loop time of 41.7558 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.599 hours/ns, 23.949 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.977 | 40.977 | 40.977 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23473 | 0.23473 | 0.23473 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.482 | 0.482 | 0.482 | 0.0 | 1.15 Other | | 0.06186 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710006 ave 710006 max 710006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710006 Ave neighs/atom = 177.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.728024673073, Press = 10.7670900178566 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13426.871 -13426.871 -13561.483 -13561.483 260.41476 260.41476 48445.339 48445.339 -675.91649 -675.91649 7000 -13431.086 -13431.086 -13559.101 -13559.101 247.65527 247.65527 48409.464 48409.464 644.08202 644.08202 Loop time of 45.1771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.912 ns/day, 12.549 hours/ns, 22.135 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.269 | 44.269 | 44.269 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19494 | 0.19494 | 0.19494 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57076 | 0.57076 | 0.57076 | 0.0 | 1.26 Other | | 0.1422 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709454 ave 709454 max 709454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709454 Ave neighs/atom = 177.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887559493413, Press = -18.2262260767975 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13431.086 -13431.086 -13559.101 -13559.101 247.65527 247.65527 48409.464 48409.464 644.08202 644.08202 8000 -13428.304 -13428.304 -13554.439 -13554.439 244.01668 244.01668 48385.558 48385.558 1499.1219 1499.1219 Loop time of 46.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.798 hours/ns, 21.705 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.235 | 45.235 | 45.235 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11517 | 0.11517 | 0.11517 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61948 | 0.61948 | 0.61948 | 0.0 | 1.34 Other | | 0.1023 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710306 ave 710306 max 710306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710306 Ave neighs/atom = 177.577 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919830293487, Press = 4.59954422516938 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13428.304 -13428.304 -13554.439 -13554.439 244.01668 244.01668 48385.558 48385.558 1499.1219 1499.1219 9000 -13430.945 -13430.945 -13562.767 -13562.767 255.01854 255.01854 48403.639 48403.639 592.25869 592.25869 Loop time of 45.7513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.888 ns/day, 12.709 hours/ns, 21.857 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.952 | 44.952 | 44.952 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21508 | 0.21508 | 0.21508 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50286 | 0.50286 | 0.50286 | 0.0 | 1.10 Other | | 0.08176 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710496 ave 710496 max 710496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710496 Ave neighs/atom = 177.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.200027399843, Press = 3.21088539549261 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13430.945 -13430.945 -13562.767 -13562.767 255.01854 255.01854 48403.639 48403.639 592.25869 592.25869 10000 -13427.573 -13427.573 -13560.296 -13560.296 256.76081 2 329.45697 48515.616 48515.616 1212.7964 1212.7964 Loop time of 46.6139 on 1 procs for 1000 steps with 4000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.705 | 45.705 | 45.705 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27502 | 0.27502 | 0.27502 | 0.0 | 0.59 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.59221 | 0.59221 | 0.59221 | 0.0 | 1.27 Other | | 0.04187 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710008 ave 710008 max 710008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710008 Ave neighs/atom = 177.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636937179491, Press = -7.01563828820267 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13342.336 -13342.336 -13512.636 -13512.636 329.45697 329.45697 48515.616 48515.616 1212.7964 1212.7964 11000 -13348.679 -13348.679 -13519.457 -13519.457 330.38146 330.38146 48591.33 48591.33 -1433.0722 -1433.0722 Loop time of 47.3205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.826 ns/day, 13.145 hours/ns, 21.133 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.592 | 46.592 | 46.592 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17437 | 0.17437 | 0.17437 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4725 | 0.4725 | 0.4725 | 0.0 | 1.00 Other | | 0.08192 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710772 ave 710772 max 710772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710772 Ave neighs/atom = 177.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670499806632, Press = -3.98969774794502 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13348.679 -13348.679 -13519.457 -13519.457 330.38146 330.38146 48591.33 48591.33 -1433.0722 -1433.0722 12000 -13341.786 -13341.786 -13514.6 -13514.6 334.32157 334.32157 48546.746 48546.746 240.40236 240.40236 Loop time of 47.4223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.822 ns/day, 13.173 hours/ns, 21.087 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.644 | 46.644 | 46.644 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15443 | 0.15443 | 0.15443 | 0.0 | 0.33 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.54212 | 0.54212 | 0.54212 | 0.0 | 1.14 Other | | 0.08194 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709964 ave 709964 max 709964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709964 Ave neighs/atom = 177.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.745512142546, Press = -12.7539053943302 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13341.786 -13341.786 -13514.6 -13514.6 334.32157 334.32157 48546.746 48546.746 240.40236 240.40236 13000 -13345.072 -13345.072 -13517.668 -13517.668 333.89797 333.89797 48489.129 48489.129 1767.6516 1767.6516 Loop time of 46.7374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.983 hours/ns, 21.396 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.798 | 45.798 | 45.798 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17444 | 0.17444 | 0.17444 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.67322 | 0.67322 | 0.67322 | 0.0 | 1.44 Other | | 0.09197 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710416 ave 710416 max 710416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710416 Ave neighs/atom = 177.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03288932957, Press = 1.94510941590912 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13345.072 -13345.072 -13517.668 -13517.668 333.89797 333.89797 48489.129 48489.129 1767.6516 1767.6516 14000 -13346.155 -13346.155 -13517.185 -13517.185 330.86957 330.86957 48625.985 48625.985 -2290.15 -2290.15 Loop time of 44.3932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.331 hours/ns, 22.526 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.775 | 43.775 | 43.775 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44161 | 0.44161 | 0.44161 | 0.0 | 0.99 Other | | 0.04177 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711088 ave 711088 max 711088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711088 Ave neighs/atom = 177.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.218305713905, Press = -3.761006472745 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13346.155 -13346.155 -13517.185 -13517.185 330.86957 330.86957 48625.985 48625.985 -2290.15 -2290.15 15000 -13346.384 -13346.384 -13518.577 -13518.577 333.11834 333.11834 48488.975 48488.975 1804.9977 1804.9977 Loop time of 43.3853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.051 hours/ns, 23.049 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.585 | 42.585 | 42.585 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14451 | 0.14451 | 0.14451 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55332 | 0.55332 | 0.55332 | 0.0 | 1.28 Other | | 0.1021 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709760 ave 709760 max 709760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709760 Ave neighs/atom = 177.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.325559902, Press = -10.5299611909801 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13346.384 -13346.384 -13518.577 -13518.577 333.11834 333.11834 48488.975 48488.975 1804.9977 1804.9977 16000 -13340.021 -13340.021 -13514.768 -13514.768 338.06027 338.06027 48543.084 48543.084 482.9587 482.9587 Loop time of 44.0522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.237 hours/ns, 22.700 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.423 | 43.423 | 43.423 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41288 | 0.41288 | 0.41288 | 0.0 | 0.94 Other | | 0.02159 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711254 ave 711254 max 711254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711254 Ave neighs/atom = 177.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.342006986238, Press = 1.93621624720079 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13340.021 -13340.021 -13514.768 -13514.768 338.06027 338.06027 48543.084 48543.084 482.9587 482.9587 17000 -13347.527 -13347.527 -13516.903 -13516.903 327.66981 327.66981 48589.397 48589.397 -1036.5893 -1036.5893 Loop time of 42.8744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.015 ns/day, 11.910 hours/ns, 23.324 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.248 | 42.248 | 42.248 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09794 | 0.09794 | 0.09794 | 0.0 | 0.23 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.48679 | 0.48679 | 0.48679 | 0.0 | 1.14 Other | | 0.04184 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710572 ave 710572 max 710572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710572 Ave neighs/atom = 177.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382832210553, Press = -3.60841632959872 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13347.527 -13347.527 -13516.903 -13516.903 327.66981 327.66981 48589.397 48589.397 -1036.5893 -1036.5893 18000 -13343.507 -13343.507 -13515.238 -13515.238 332.22516 332.22516 48504.956 48504.956 1294.8164 1294.8164 Loop time of 42.7692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.880 hours/ns, 23.381 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.057 | 42.057 | 42.057 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.53087 | 0.53087 | 0.53087 | 0.0 | 1.24 Other | | 0.02185 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710258 ave 710258 max 710258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710258 Ave neighs/atom = 177.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.326326458921, Press = -6.24502101379877 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13343.507 -13343.507 -13515.238 -13515.238 332.22516 332.22516 48504.956 48504.956 1294.8164 1294.8164 19000 -13341.432 -13341.432 -13515.756 -13515.756 337.24069 337.24069 48542.95 48542.95 314.67206 314.67206 Loop time of 43.0239 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.951 hours/ns, 23.243 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.356 | 42.356 | 42.356 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17446 | 0.17446 | 0.17446 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41136 | 0.41136 | 0.41136 | 0.0 | 0.96 Other | | 0.08175 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710944 ave 710944 max 710944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710944 Ave neighs/atom = 177.736 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.168652723389, Press = 0.549909799386739 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13341.432 -13341.432 -13515.756 -13515.756 337.24069 337.24069 48542.95 48542.95 314.67206 314.67206 20000 -13345.101 -13345.101 -13515.01 -13515.01 328.70182 328.70182 48585.166 48585.166 -980.17906 -980.17906 Loop time of 43.5783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.105 hours/ns, 22.947 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.915 | 42.915 | 42.915 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43262 | 0.43262 | 0.43262 | 0.0 | 0.99 Other | | 0.06171 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710846 ave 710846 max 710846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710846 Ave neighs/atom = 177.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.1972207764, Press = -2.28720212211999 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13345.101 -13345.101 -13515.01 -13515.01 328.70182 328.70182 48585.166 48585.166 -980.17906 -980.17906 21000 -13341.794 -13341.794 -13513.674 -13513.674 332.51339 332.51339 48527.094 48527.094 1017.0786 1017.0786 Loop time of 42.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.822 hours/ns, 23.496 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.816 | 41.816 | 41.816 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47173 | 0.47173 | 0.47173 | 0.0 | 1.11 Other | | 0.08196 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710382 ave 710382 max 710382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710382 Ave neighs/atom = 177.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294019002457, Press = -2.95744669708555 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13341.794 -13341.794 -13513.674 -13513.674 332.51339 332.51339 48527.094 48527.094 1017.0786 1017.0786 22000 -13348.105 -13348.105 -13522.658 -13522.658 337.68502 337.68502 48554.539 48554.539 -561.97439 -561.97439 Loop time of 42.415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.577 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.767 | 41.767 | 41.767 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21485 | 0.21485 | 0.21485 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41183 | 0.41183 | 0.41183 | 0.0 | 0.97 Other | | 0.02179 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710840 ave 710840 max 710840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710840 Ave neighs/atom = 177.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223033798728, Press = 0.598747777477103 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13348.105 -13348.105 -13522.658 -13522.658 337.68502 337.68502 48554.539 48554.539 -561.97439 -561.97439 23000 -13343.289 -13343.289 -13515.155 -13515.155 332.48682 332.48682 48565.483 48565.483 -406.49855 -406.49855 Loop time of 41.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 2.105 ns/day, 11.402 hours/ns, 24.362 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.517 | 40.517 | 40.517 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10588 | 0.10588 | 0.10588 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3825 | 0.3825 | 0.3825 | 0.0 | 0.93 Other | | 0.04182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710386 ave 710386 max 710386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710386 Ave neighs/atom = 177.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187447086421, Press = -2.23124504513926 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13343.289 -13343.289 -13515.155 -13515.155 332.48682 332.48682 48565.483 48565.483 -406.49855 -406.49855 24000 -13336.605 -13336.605 -13510.559 -13510.559 336.52601 336.52601 48515.456 48515.456 1628.5466 1628.5466 Loop time of 42.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 2.018 ns/day, 11.893 hours/ns, 23.357 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.086 | 42.086 | 42.086 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21458 | 0.21458 | 0.21458 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47224 | 0.47224 | 0.47224 | 0.0 | 1.10 Other | | 0.04149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710402 ave 710402 max 710402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710402 Ave neighs/atom = 177.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.207180621813, Press = -3.05688569983435 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13336.605 -13336.605 -13510.559 -13510.559 336.52601 336.52601 48515.456 48515.456 1628.5466 1628.5466 25000 -13346.77 -13346.77 -13518.799 -13518.799 332.8025 332.8025 48527.458 48527.458 503.82713 503.82713 Loop time of 43.632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.980 ns/day, 12.120 hours/ns, 22.919 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.944 | 42.944 | 42.944 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53187 | 0.53187 | 0.53187 | 0.0 | 1.22 Other | | 0.04178 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711136 ave 711136 max 711136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711136 Ave neighs/atom = 177.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328492948396, Press = 1.32057162885922 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13346.77 -13346.77 -13518.799 -13518.799 332.8025 332.8025 48527.458 48527.458 503.82713 503.82713 26000 -13342.694 -13342.694 -13514.472 -13514.472 332.31625 332.31625 48590.271 48590.271 -1109.0574 -1109.0574 Loop time of 41.5984 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.555 hours/ns, 24.039 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.851 | 40.851 | 40.851 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15436 | 0.15436 | 0.15436 | 0.0 | 0.37 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.57122 | 0.57122 | 0.57122 | 0.0 | 1.37 Other | | 0.02189 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710690 ave 710690 max 710690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710690 Ave neighs/atom = 177.673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.267227212837, Press = -2.43027721791414 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13342.694 -13342.694 -13514.472 -13514.472 332.31625 332.31625 48590.271 48590.271 -1109 3096.8159 27000 -13365.015 -13365.015 -13528.397 -13528.397 316.07259 316.07259 48553.521 48553.521 -1095.9045 -1095.9045 Loop time of 43.1045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.973 hours/ns, 23.199 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.441 | 42.441 | 42.441 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.31 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.50715 | 0.50715 | 0.50715 | 0.0 | 1.18 Other | | 0.02208 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711578 ave 711578 max 711578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711578 Ave neighs/atom = 177.894 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.979903583676, Press = -2.31494717180232 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13365.015 -13365.015 -13528.397 -13528.397 316.07259 316.07259 48553.521 48553.521 -1095.9045 -1095.9045 28000 -13364.543 -13364.543 -13528.59 -13528.59 317.35865 317.35865 48483.385 48483.385 997.00101 997.00101 Loop time of 39.8306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.064 hours/ns, 25.106 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.199 | 39.199 | 39.199 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12444 | 0.12444 | 0.12444 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48545 | 0.48545 | 0.48545 | 0.0 | 1.22 Other | | 0.02206 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710182 ave 710182 max 710182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710182 Ave neighs/atom = 177.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.018918744618, Press = 1.46287560052885 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13364.543 -13364.543 -13528.59 -13528.59 317.35865 317.35865 48483.385 48483.385 997.00101 997.00101 29000 -13368.957 -13368.957 -13528.718 -13528.718 309.06854 309.06854 48526.787 48526.787 -508.0565 -508.0565 Loop time of 41.2396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.095 ns/day, 11.455 hours/ns, 24.249 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.652 | 40.652 | 40.652 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15465 | 0.15465 | 0.15465 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34231 | 0.34231 | 0.34231 | 0.0 | 0.88 Other | | 0.06433 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710878 ave 710878 max 710878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710878 Ave neighs/atom = 177.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223732235937, Press = -2.44166227266531 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13340.356 -13340.356 -13514.808 -13514.808 337.48823 337.48823 48611.75 48611.75 -1641.4474 -1641.4474 30000 -13343.527 -13343.527 -13514.162 -13514.162 330.10436 330.10436 48493.123 48493.123 1705.4339 1705.4339 Loop time of 38.1177 on 1 procs for 1000 steps with 4000 atoms Performance: 2.267 ns/day, 10.588 hours/ns, 26.235 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.641 | 37.641 | 37.641 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32109 | 0.32109 | 0.32109 | 0.0 | 0.84 Other | | 0.0416 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710030 ave 710030 max 710030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710030 Ave neighs/atom = 177.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.345760032508, Press = -0.580243340412143 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13343.527 -13343.527 -13514.162 -13514.162 330.10436 330.10436 48493.123 48493.123 1705.4339 1705.4339 31000 -13341.338 -13341.338 -13517.04 -13517.04 339.90589 339.90589 48582.607 48582.607 -843.92946 -843.92946 Loop time of 39.1691 on 1 procs for 1000 steps with 4000 atoms Performance: 2.206 ns/day, 10.880 hours/ns, 25.530 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 | 38.451 | 38.451 | 38.451 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21439 | 0.21439 | 0.21439 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44194 | 0.44194 | 0.44194 | 0.0 | 1.13 Other | | 0.06194 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711188 ave 711188 max 711188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711188 Ave neighs/atom = 177.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330123926857, Press = -0.888796733221653 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13341.338 -13341.338 -13517.04 -13517.04 339.90589 339.90589 48582.607 48582.607 -843.92946 -843.92946 32000 -13348.446 -13348.446 -13518.749 -13518.749 329.46283 329.46283 48523.965 48523.965 607.41923 607.41923 Loop time of 38.346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.253 ns/day, 10.652 hours/ns, 26.078 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.878 | 37.878 | 37.878 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074492 | 0.074492 | 0.074492 | 0.0 | 0.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37137 | 0.37137 | 0.37137 | 0.0 | 0.97 Other | | 0.02164 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710190 ave 710190 max 710190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710190 Ave neighs/atom = 177.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.277632130986, Press = -1.89611608055964 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13348.446 -13348.446 -13518.749 -13518.749 329.46283 329.46283 48523.965 48523.965 607.41923 607.41923 33000 -13341.518 -13341.518 -13513.93 -13513.93 333.54404 333.54404 48549.665 48549.665 168.33061 168.33061 Loop time of 36.3448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.377 ns/day, 10.096 hours/ns, 27.514 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 | 35.751 | 35.751 | 35.751 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08754 | 0.08754 | 0.08754 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42508 | 0.42508 | 0.42508 | 0.0 | 1.17 Other | | 0.08109 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710880 ave 710880 max 710880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710880 Ave neighs/atom = 177.72 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.292566110656, Press = 0.737732302337155 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13341.518 -13341.518 -13513.93 -13513.93 333.54404 333.54404 48549.665 48549.665 168.33061 168.33061 34000 -13346.896 -13346.896 -13516.032 -13516.032 327.20679 327.20679 48674.286 48674.286 -3724.0626 -3724.0626 Loop time of 38.4097 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.669 hours/ns, 26.035 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.884 | 37.884 | 37.884 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053965 | 0.053965 | 0.053965 | 0.0 | 0.14 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41062 | 0.41062 | 0.41062 | 0.0 | 1.07 Other | | 0.06144 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710650 ave 710650 max 710650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710650 Ave neighs/atom = 177.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.333505344103, Press = -4.0511794134056 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13346.896 -13346.896 -13516.032 -13516.032 327.20679 327.20679 48674.286 48674.286 -3724.0626 -3724.0626 35000 -13338.7 -13338.7 -13514.664 -13514.664 340.41515 340.41515 48513.696 48513.696 1243.4489 1243.4489 Loop time of 37.4998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.304 ns/day, 10.417 hours/ns, 26.667 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 | 36.871 | 36.871 | 36.871 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13433 | 0.13433 | 0.13433 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42225 | 0.42225 | 0.42225 | 0.0 | 1.13 Other | | 0.07182 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709544 ave 709544 max 709544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709544 Ave neighs/atom = 177.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379476232209, Press = -1.85802103409529 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13338.7 -13338.7 -13514.664 -13514.664 340.41515 340.41515 48513.696 48513.696 1243.4489 1243.4489 36000 -13344.99 -13344.99 -13514.623 -13514.623 328.16698 328.16698 48546.97 48546.97 331.8434 331.8434 Loop time of 35.7555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.932 hours/ns, 27.968 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.177 | 35.177 | 35.177 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095244 | 0.095244 | 0.095244 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39133 | 0.39133 | 0.39133 | 0.0 | 1.09 Other | | 0.09146 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 711002 ave 711002 max 711002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 711002 Ave neighs/atom = 177.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.357362671682, Press = 0.257603275164005 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13344.99 -13344.99 -13514.623 -13514.623 328.16698 328.16698 48546.97 48546.97 331.8434 331.8434 37000 -13347.08 -13347.08 -13519.117 -13519.117 332.81787 332.81787 48613.243 48613.243 -1978.7773 -1978.7773 Loop time of 33.7286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.562 ns/day, 9.369 hours/ns, 29.648 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 | 33.192 | 33.192 | 33.192 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.34 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.37965 | 0.37965 | 0.37965 | 0.0 | 1.13 Other | | 0.0419 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710830 ave 710830 max 710830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710830 Ave neighs/atom = 177.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272163090559, Press = -1.43859917815154 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13347.08 -13347.08 -13519.117 -13519.117 332.81787 332.81787 48613.243 48613.243 -1978.7773 -1978.7773 38000 -13345.734 -13345.734 -13516.153 -13516.153 329.68711 329.68711 48510.692 48510.692 1320.6108 1320.6108 Loop time of 37.8335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.284 ns/day, 10.509 hours/ns, 26.432 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.25 | 37.25 | 37.25 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21007 | 0.21007 | 0.21007 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33106 | 0.33106 | 0.33106 | 0.0 | 0.88 Other | | 0.04225 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709804 ave 709804 max 709804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709804 Ave neighs/atom = 177.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.26715018434, Press = -1.65755280529445 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13345.734 -13345.734 -13516.153 -13516.153 329.68711 329.68711 48510.692 48510.692 1320.6108 1320.6108 39000 -13336.027 -13336.027 -13509.957 -13509.957 336.48053 336.48053 48598.163 48598.163 -847.75476 -847.75476 Loop time oop time of 37.4582 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.405 hours/ns, 26.696 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.909 | 36.909 | 36.909 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083876 | 0.083876 | 0.083876 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4434 | 0.4434 | 0.4434 | 0.0 | 1.18 Other | | 0.02226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710536 ave 710536 max 710536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710536 Ave neighs/atom = 177.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.784163368962, Press = -0.192207497984136 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13386.563 -13386.563 -13538.103 -13538.103 293.16339 293.16339 48543.962 48543.962 -1783.3237 -1783.3237 40000 -13382.335 -13382.335 -13535.781 -13535.781 296.85186 296.85186 48452.873 48452.873 1165.9714 1165.9714 Loop time of 36.4933 on 1 procs for 1000 steps with 4000 atoms Performance: 2.368 ns/day, 10.137 hours/ns, 27.402 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.948 | 35.948 | 35.948 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094928 | 0.094928 | 0.094928 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42777 | 0.42777 | 0.42777 | 0.0 | 1.17 Other | | 0.02222 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 709554 ave 709554 max 709554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 709554 Ave neighs/atom = 177.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86223162236, Press = 0.918899917070372 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13382.335 -13382.335 -13535.781 -13535.781 296.85186 296.85186 48452.873 48452.873 1165.9714 1165.9714 41000 -13387.219 -13387.219 -13540.344 -13540.344 296.22963 296.22963 48463.965 48463.965 479.13435 479.13435 Loop time of 35.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.974 hours/ns, 27.850 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.287 | 35.287 | 35.287 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42316 | 0.42316 | 0.42316 | 0.0 | 1.18 Other | | 0.02202 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710836 ave 710836 max 710836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710836 Ave neighs/atom = 177.709 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.879140018582, Press = -0.987166040602843 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13387.219 -13387.219 -13540.344 -13540.344 296.22963 296.22963 48463.965 48463.965 479.13435 479.13435 42000 -13379.31 -13379.31 -13535.368 -13535.368 301.9041 301.9041 48508.97 48508.97 -342.30042 -342.30042 Loop time of 35.6163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.893 hours/ns, 28.077 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.014 | 35.014 | 35.014 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074059 | 0.074059 | 0.074059 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50661 | 0.50661 | 0.50661 | 0.0 | 1.42 Other | | 0.022 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710572 ave 710572 max 710572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710572 Ave neighs/atom = 177.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929945129485, Press = -0.723997851942297 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13379.31 -13379.31 -13535.368 -13535.368 301.9041 301.9041 48508.97 48508.97 -342.30042 -342.30042 43000 -13388.775 -13388.775 -13537.532 -13537.532 287.78122 287.78122 48482.116 48482.116 41.821877 41.821877 Loop time of 33.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 2.551 ns/day, 9.409 hours/ns, 29.523 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 | 33.361 | 33.361 | 33.361 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15472 | 0.15472 | 0.15472 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33409 | 0.33409 | 0.33409 | 0.0 | 0.99 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710364 ave 710364 max 710364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710364 Ave neighs/atom = 177.591 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.953937854035, Press = 0.865393545019135 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13388.775 -13388.775 -13537.532 -13537.532 287.78122 287.78122 48482.116 48482.116 41.821877 41.821877 44000 -13382.886 -13382.886 -13533.372 -13533.372 291.12482 291.12482 48451.881 48451.881 1436.2274 1436.2274 Loop time of 33.4058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.586 ns/day, 9.279 hours/ns, 29.935 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.907 | 32.907 | 32.907 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094073 | 0.094073 | 0.094073 | 0.0 | 0.28 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34216 | 0.34216 | 0.34216 | 0.0 | 1.02 Other | | 0.06241 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 710236 ave 710236 max 710236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710236 Ave neighs/atom = 177.559 Neighbor list builds = 0 Dangerous builds = 0 48487.1135403979 LAMMPS calculation completed