LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05001 4.05001 4.05001 Created orthogonal box = (0 0 0) to (40.5001 40.5001 40.5001) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000463963 secs Initial system volume: 66430.6278633574 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.58441 ghost atom cutoff = 7.58441 binsize = 3.79221, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.58441 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13398.137 -13398.137 -13560.008 -13560.008 313.15 313.15 66430.628 66430.628 2602.6696 2602.6696 1000 -13221.006 -13221.006 -13386.333 -13386.333 319.83549 319.83549 67827.553 67827.553 -91.753664 -91.753664 Loop time of 17.6213 on 1 procs for 1000 steps with 4000 atoms Performance: 4.903 ns/day, 4.895 hours/ns, 56.750 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.114 | 17.114 | 17.114 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12046 | 0.12046 | 0.12046 | 0.0 | 0.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36601 | 0.36601 | 0.36601 | 0.0 | 2.08 Other | | 0.02028 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13221.006 -13221.006 -13386.333 -13386.333 319.83549 319.83549 67827.553 67827.553 -91.753664 -91.753664 2000 -13235.147 -13235.147 -13395.812 -13395.812 310.81563 310.81563 67782.286 67782.286 -419.99976 -419.99976 Loop time of 17.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.653 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.315 | 17.315 | 17.315 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060049 | 0.060049 | 0.060049 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23567 | 0.23567 | 0.23567 | 0.0 | 1.34 Other | | 0.04024 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415646 ave 415646 max 415646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415646 Ave neighs/atom = 103.912 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13235.147 -13235.147 -13395.812 -13395.812 310.81563 310.81563 67782.286 67782.286 -419.99976 -419.99976 3000 -13227.724 -13227.724 -13392.177 -13392.177 318.14372 318.14372 67825.21 67825.21 -497.30279 -497.30279 Loop time of 19.9349 on 1 procs for 1000 steps with 4000 atoms Performance: 4.334 ns/day, 5.537 hours/ns, 50.163 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 | 19.329 | 19.329 | 19.329 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.90 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36608 | 0.36608 | 0.36608 | 0.0 | 1.84 Other | | 0.06017 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415330 ave 415330 max 415330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415330 Ave neighs/atom = 103.832 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13227.724 -13227.724 -13392.177 -13392.177 318.14372 318.14372 67825.21 67825.21 -497.30279 -497.30279 4000 -13234.487 -13234.487 -13391.43 -13391.43 303.61575 303.61575 67778.682 67778.682 9.6740973 9.6740973 Loop time of 19.1362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.515 ns/day, 5.316 hours/ns, 52.257 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.611 | 18.611 | 18.611 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079729 | 0.079729 | 0.079729 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42538 | 0.42538 | 0.42538 | 0.0 | 2.22 Other | | 0.02014 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414906 ave 414906 max 414906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414906 Ave neighs/atom = 103.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13234.487 -13234.487 -13391.43 -13391.43 303.61575 303.61575 67778.682 67778.682 9.6740973 9.6740973 5000 -13229.275 -13229.275 -13393.773 -13393.773 318.23228 318.23228 67734.448 67734.448 431.89494 431.89494 Loop time of 20.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089391 | 0.089391 | 0.089391 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43537 | 0.43537 | 0.43537 | 0.0 | 2.16 Other | | 0.04004 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415974 ave 415974 max 415974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415974 Ave neighs/atom = 103.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.900140394325, Press = 318.619132505716 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13229.275 -13229.275 -13393.773 -13393.773 318.23228 318.23228 67734.448 67734.448 431.89494 431.89494 6000 -13234.453 -13234.453 -13394.958 -13394.958 310.50865 310.50865 67701.499 67701.499 586.20398 586.20398 Loop time of 20.4185 on 1 procs for 1000 steps with 4000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.975 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.918 | 19.918 | 19.918 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11992 | 0.11992 | 0.11992 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34018 | 0.34018 | 0.34018 | 0.0 | 1.67 Other | | 0.0402 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416816 ave 416816 max 416816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416816 Ave neighs/atom = 104.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.889628115802, Press = 4.40746651203999 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13234.453 -13234.453 -13394.958 -13394.958 310.50865 310.50865 67701.499 67701.499 586.20398 586.20398 7000 -13229.389 -13229.389 -13391.354 -13391.354 313.33097 313.33097 67861.702 67861.702 -821.12677 -821.12677 Loop time of 20.8735 on 1 procs for 1000 steps with 4000 atoms Performance: 4.139 ns/day, 5.798 hours/ns, 47.908 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061552 | 0.061552 | 0.061552 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41197 | 0.41197 | 0.41197 | 0.0 | 1.97 Other | | 0.04044 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 FullNghs: 416082 ave 416082 max 416082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416082 Ave neighs/atom = 104.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.218098309093, Press = -5.54230564948715 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13250.672 -13250.672 -13401.449 -13401.449 291.68867 291.68867 67798.272 67798.272 -1188.3895 -1188.3895 8000 -13252.844 -13252.844 -13403.432 -13403.432 291.32361 291.32361 67744.491 67744.491 -714.53127 -714.53127 Loop time of 20.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 4.166 ns/day, 5.761 hours/ns, 48.216 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.131 | 20.131 | 20.131 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059637 | 0.059637 | 0.059637 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42917 | 0.42917 | 0.42917 | 0.0 | 2.07 Other | | 0.12 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415666 ave 415666 max 415666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415666 Ave neighs/atom = 103.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945172092603, Press = 2.54864271413426 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13252.844 -13252.844 -13403.432 -13403.432 291.32361 291.32361 67744.491 67744.491 -714.53127 -714.53127 9000 -13252.955 -13252.955 -13405.005 -13405.005 294.15149 294.15149 67691.559 67691.559 -185.54021 -185.54021 Loop time of 20.4931 on 1 procs for 1000 steps with 4000 atoms Performance: 4.216 ns/day, 5.693 hours/ns, 48.797 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.034 | 20.034 | 20.034 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099912 | 0.099912 | 0.099912 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3191 | 0.3191 | 0.3191 | 0.0 | 1.56 Other | | 0.04007 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416206 ave 416206 max 416206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416206 Ave neighs/atom = 104.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.053350278607, Press = 1.27359777801121 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13252.955 -13252.955 -13405.005 -13405.005 294.15149 294.15149 67691.559 67691.559 -185.54021 -185.54021 10000 -13252.834 -13252.834 -13404.352 -13404.352 293.12165 293.12165 67651.133 67651.133 324.4266 324.4266 Loop time of 20.0889 on 1 procs for 1000 steps with 4000 atoms Performance: 4.301 ns/day, 5.580 hours/ns, 49.779 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 | 19.618 | 19.618 | 19.618 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080311 | 0.080311 | 0.080311 | 0.0 | 0.40 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.35067 | 0.35067 | 0.35067 | 0.0 | 1.75 Other | | 0.04024 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416604 ave 416604 max 416604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416604 Ave neighs/atom = 104.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.959016409221, Press = 1.85223621492624 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13252.834 -13252.834 -13404.352 -13404.352 293.12165 293.12165 67651.133 67651.133 324.4266 324.4266 11000 -13249.609 -13249.609 -13402.46 -13402.46 295.69965 295.69965 67629.176 67629.176 694.81838 694.81838 Loop time of 19.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 4.533 ns/day, 5.295 hours/ns, 52.465 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 | 18.569 | 18.569 | 18.569 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059838 | 0.059838 | 0.059838 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.411 | 0.411 | 0.411 | 0.0 | 2.16 Other | | 0.02016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417600 ave 417600 max 417600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417600 Ave neighs/atom = 104.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.067757980004, Press = 0.62168009889816 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13249.609 -13249.609 -13402.46 -13402.46 295.69965 295.69965 67629.176 67629.176 694.81838 694.81838 12000 -13253.666 -13253.666 -13405.992 -13405.992 294.68327 294.68327 67530.392 67530.392 1584.8424 1584.8424 Loop time of 18.5933 on 1 procs for 1000 steps with 4000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.783 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.121 | 18.121 | 18.121 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060469 | 0.060469 | 0.060469 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35113 | 0.35113 | 0.35113 | 0.0 | 1.89 Other | | 0.06021 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418108 ave 418108 max 418108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418108 Ave neighs/atom = 104.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.210684708572, Press = 0.211868322711128 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13253.666 -13253.666 -13405.992 -13405.992 294.68327 294.68327 67530.392 67530.392 1584.8424 1584.8424 13000 -13255.81 -13255.81 -13407.54 -13407.54 293.53204 293.53204 67569.867 67569.867 1046.1722 1046.1722 Loop time of 16.9304 on 1 procs for 1000 steps with 4000 atoms Performance: 5.103 ns/day, 4.703 hours/ns, 59.065 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.538 | 16.538 | 16.538 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039989 | 0.039989 | 0.039989 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33215 | 0.33215 | 0.33215 | 0.0 | 1.96 Other | | 0.02025 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420220 ave 420220 max 420220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420220 Ave neighs/atom = 105.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.32551273125, Press = -3.79855559508979 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13255.81 -13255.81 -13407.54 -13407.54 293.53204 293.53204 67569.867 67569.867 1046.1722 1046.1722 14000 -13253.089 -13253.089 -13405.81 -13405.81 295.4503 295.4503 67656.594 67656.594 154.89724 154.89724 Loop time of 17.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.738 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 | 17.143 | 17.143 | 17.143 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039984 | 0.039984 | 0.039984 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38136 | 0.38136 | 0.38136 | 0.0 | 2.16 Other | | 0.06011 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419236 ave 419236 max 419236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419236 Ave neighs/atom = 104.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.079444966219, Press = -2.76618737217292 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13253.089 -13253.089 -13405.81 -13405.81 295.4503 295.4503 67656.594 67656.594 154.89724 154.89724 15000 -13254.811 -13254.811 -13406.553 -13406.553 293.55537 293.55537 67647.032 67647.032 194.69712 194.69712 Loop time of 17.0443 on 1 procs for 1000 steps with 4000 atoms Performance: 5.069 ns/day, 4.735 hours/ns, 58.671 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.618 | 16.618 | 16.618 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28539 | 0.28539 | 0.28539 | 0.0 | 1.67 Other | | 0.04009 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417310 ave 417310 max 417310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417310 Ave neighs/atom = 104.328 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.066059328395, Press = -2.74778094654695 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13254.811 -13254.811 -13406.553 -13406.553 293.55537 293.55537 67647.032 67647.032 194.69712 194.69712 16000 -13250.175 -13250.175 -13403.195 -13403.195 296.02637 296.02637 67672.401 67672.401 199.7822 199.7822 Loop time of 17.3738 on 1 procs for 1000 steps with 4000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.558 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03929 | 0.03929 | 0.03929 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26094 | 0.26094 | 0.26094 | 0.0 | 1.50 Other | | 0.02016 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417470 ave 417470 max 417470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417470 Ave neighs/atom = 104.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.060740914202, Press = -3.3445028365231 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13250.175 -13250.175 -13403.195 -13403.195 296.02637 296.02637 67672.401 67672.401 199.7822 199.7822 17000 -13255.302 -13255.302 -13407.384 -13407.384 294.21214 294.21214 67695.76 67695.76 -454.67957 -454.67957 Loop time of 15.6098 on 1 procs for 1000 steps with 4000 atoms Performance: 5.535 ns/day, 4.336 hours/ns, 64.062 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29071 | 0.29071 | 0.29071 | 0.0 | 1.86 Other | | 0.0582 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417242 ave 417242 max 417242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417242 Ave neighs/atom = 104.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0291682921, Press = -5.12142027667304 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13255.302 -13255.302 -13407.384 -13407.384 294.21214 294.21214 67695.76 67695.76 -454.67957 -454.67957 18000 -13252.007 -13252.007 -13399.927 -13399.927 286.16083 286.16083 67787.785 67787.785 -960.87697 -960.87697 Loop time of 16.1897 on 1 procs for 1000 steps with 4000 atoms Performance: 5.337 ns/day, 4.497 hours/ns, 61.768 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 | 15.818 | 15.818 | 15.818 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079924 | 0.079924 | 0.079924 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2712 | 0.2712 | 0.2712 | 0.0 | 1.68 Other | | 0.02081 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416932 ave 416932 max 416932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416932 Ave neighs/atom = 104.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927060340036, Press = -5.047643432874 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13252.007 -13252.007 -13399.927 -13399.927 286.16083 286.16083 67787.785 67787.785 -960.87697 -960.87697 19000 -13253.563 -13253.563 -13406.995 -13406.995 296.82515 296.82515 67745.822 67745.822 -912.13926 -912.13926 Loop time of 14.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 5.936 ns/day, 4.043 hours/ns, 68.699 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.227 | 14.227 | 14.227 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039343 | 0.039343 | 0.039343 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27 | 0.27 | 0.27 | 0.0 | 1.85 Other | | 0.02009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415376 ave 415376 max 415376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415376 Ave neighs/atom = 103.844 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.064768636566, Press = -2.27437518571634 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13253.563 -13253.563 -13406.995 -13406.995 296.82515 296.82515 67745.822 67745.822 -912.13926 -912.13926 20000 -13248.685 -13248.685 -13401.484 -13401.484 295.59927 295.59927 67733.992 67733.992 -405.71388 -405.71388 Loop time of 16.1686 on 1 procs for 1000 steps with 4000 atoms Performance: 5.344 ns/day, 4.491 hours/ns, 61.848 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 | 15.692 | 15.692 | 15.692 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085034 | 0.085034 | 0.085034 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.371 | 0.371 | 0.371 | 0.0 | 2.29 Other | | 0.0202 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415684 ave 415684 max 415684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415684 Ave neighs/atom = 103.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.122554720406, Press = -1.35841067744045 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13248.685 -13248.685 -13401.484 -13401.484 295.59927 295.59927 67733.992 67733.992 -405.71388 -405.71388 21000 -13253.973 -13253.973 -13404.875 -13404.875 291.92997 291.92997 67706.247 67706.247 -397.23159 -397.23159 Loop time of 13.9482 on 1 procs for 1000 steps with 4000 atoms Performance: 6.194 ns/day, 3.875 hours/ns, 71.694 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.657 | 13.657 | 13.657 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079435 | 0.079435 | 0.079435 | 0.0 | 0.57 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.19007 | 0.19007 | 0.19007 | 0.0 | 1.36 Other | | 0.02122 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416474 ave 416474 max 416474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416474 Ave neighs/atom = 104.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.146262852062, Press = -1.2179460567019 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13253.973 -13253.973 -13404.875 -13404.875 291.92997 291.92997 67706.247 67706.247 -397.23159 -397.23159 22000 -13253.54 -13253.54 -13404.37 -13404.37 291.79193 291.79193 67757.435 67757.435 -985.82033 -985.82033 Loop time of 14.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 5.952 ns/day, 4.033 hours/ns, 68.884 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.103 | 14.103 | 14.103 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040484 | 0.040484 | 0.040484 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.33275 | 0.33275 | 0.33275 | 0.0 | 2.29 Other | | 0.04059 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416914 ave 416914 max 416914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416914 Ave neighs/atom = 104.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.224137450913, Press = -1.17800451186327 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13253.54 -13253.54 -13404.37 -13404.37 291.79193 291.79193 67757.435 67757.435 -985.82033 -985.82033 23000 -13247.631 -13247.631 -13397.452 -13397.452 289.83841 289.83841 67852.844 67852.844 -1538.4005 -1538.4005 Loop time of 14.5482 on 1 procs for 1000 steps with 4000 atoms Performance: 5.939 ns/day, 4.041 hours/ns, 68.737 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.197 | 14.197 | 14.197 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079888 | 0.079888 | 0.079888 | 0.0 | 0.55 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.23142 | 0.23142 | 0.23142 | 0.0 | 1.59 Other | | 0.04006 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416272 ave 416272 max 416272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416272 Ave neighs/atom = 104.068 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.275881481035, Press = -0.285212388241113 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13247.631 -13247.631 -13397.452 -13397.452 289.83841 289.83841 67852.844 67852.844 -1538.4005 -1538.4005 24000 -13252.695 -13252.695 -13406.982 -13406.982 298.47735 298.47735 67782.425 67782.425 -1345.3456 -1345.3456 Loop time of 12.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 6.876 ns/day, 3.490 hours/ns, 79.588 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.273 | 12.273 | 12.273 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049661 | 0.049661 | 0.049661 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22146 | 0.22146 | 0.22146 | 0.0 | 1.76 Other | | 0.02039 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 ogram: 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: 418418 ave 418418 max 418418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418418 Ave neighs/atom = 104.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.61187010795, Press = -0.813286336528845 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13230.512 -13230.512 -13391.567 -13391.567 311.57128 311.57128 67837.818 67837.818 -652.2149 -652.2149 25000 -13232.449 -13232.449 -13392.787 -13392.787 310.18585 310.18585 67822.939 67822.939 -615.46253 -615.46253 Loop time of 11.82 on 1 procs for 1000 steps with 4000 atoms Performance: 7.310 ns/day, 3.283 hours/ns, 84.602 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059734 | 0.059734 | 0.059734 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21093 | 0.21093 | 0.21093 | 0.0 | 1.78 Other | | 0.02023 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414684 ave 414684 max 414684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414684 Ave neighs/atom = 103.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.597051439516, Press = 1.88556959673665 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13232.449 -13232.449 -13392.787 -13392.787 310.18585 310.18585 67822.939 67822.939 -615.46253 -615.46253 26000 -13233.222 -13233.222 -13392.522 -13392.522 308.1777 308.1777 67726.414 67726.414 417.09067 417.09067 Loop time of 10.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 8.127 ns/day, 2.953 hours/ns, 94.059 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.339 | 10.339 | 10.339 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03982 | 0.03982 | 0.03982 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23239 | 0.23239 | 0.23239 | 0.0 | 2.19 Other | | 0.02024 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415242 ave 415242 max 415242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415242 Ave neighs/atom = 103.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.619966777363, Press = 1.29792608291086 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13233.222 -13233.222 -13392.522 -13392.522 308.1777 308.1777 67726.414 67726.414 417.09067 8 -145.03886 -145.03886 27000 -13276.028 -13276.028 -13416.07 -13416.07 270.92204 270.92204 67612.813 67612.813 -361.72284 -361.72284 Loop time of 12.6917 on 1 procs for 1000 steps with 4000 atoms Performance: 6.808 ns/day, 3.525 hours/ns, 78.792 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.362 | 12.362 | 12.362 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03986 | 0.03986 | 0.03986 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26941 | 0.26941 | 0.26941 | 0.0 | 2.12 Other | | 0.02031 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417730 ave 417730 max 417730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417730 Ave neighs/atom = 104.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.504778023578, Press = -0.156519129468167 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13276.028 -13276.028 -13416.07 -13416.07 270.92204 270.92204 67612.813 67612.813 -361.72284 -361.72284 28000 -13272.564 -13272.564 -13413.79 -13413.79 273.2116 273.2116 67648.348 67648.348 -600.00334 -600.00334 Loop time of 10.419 on 1 procs for 1000 steps with 4000 atoms Performance: 8.293 ns/day, 2.894 hours/ns, 95.978 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.136 | 10.136 | 10.136 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22214 | 0.22214 | 0.22214 | 0.0 | 2.13 Other | | 0.02018 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417444 ave 417444 max 417444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417444 Ave neighs/atom = 104.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40751490774, Press = -0.382399515600296 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13272.564 -13272.564 -13413.79 -13413.79 273.2116 273.2116 67648.348 67648.348 -600.00334 -600.00334 29000 -13275.899 -13275.899 -13415.841 -13415.841 270.72731 270.72731 67644.08 67644.08 -703.6599 -703.6599 Loop time of 10.9392 on 1 procs for 1000 steps with 4000 atoms Performance: 7.898 ns/day, 3.039 hours/ns, 91.414 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.638 | 10.638 | 10.638 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059554 | 0.059554 | 0.059554 | 0.0 | 0.54 Output | 3.4094e-05 |3855e-05 | 0.0 | 0.00 Modify | 0.21586 | 0.21586 | 0.21586 | 0.0 | 2.14 Other | | 0.02024 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416770 ave 416770 max 416770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416770 Ave neighs/atom = 104.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.594361299295, Press = 0.795559149296222 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13226.546 -13226.546 -13391.847 -13391.847 319.78573 319.78573 67764.815 67764.815 188.68306 188.68306 30000 -13233.357 -13233.357 -13393.396 -13393.396 309.60705 309.60705 67792.661 67792.661 -285.15903 -285.15903 Loop time of 12.0631 on 1 procs for 1000 steps with 4000 atoms Performance: 7.162 ns/day, 3.351 hours/ns, 82.897 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.745 | 11.745 | 11.745 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069081 | 0.069081 | 0.069081 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22865 | 0.22865 | 0.22865 | 0.0 | 1.90 Other | | 0.02011 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416848 ave 416848 max 416848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416848 Ave neighs/atom = 104.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.630301631874, Press = -0.184446033711271 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13233.357 -13233.357 -13393.396 -13393.396 309.60705 309.60705 67792.661 67792.661 -285.15903 -285.15903 31000 -13235.297 -13235.297 -13393.429 -13393.429 305.91668 305.91668 67872.15 67872.15 -1226.0271 -1226.0271 Loop time of 9.38236 on 1 procs for 1000 steps with 4000 atoms Performance: 9.209 ns/day, 2.606 hours/ns, 106.583 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1512 | 9.1512 | 9.1512 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039567 | 0.039567 | 0.039567 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17166 | 0.17166 | 0.17166 | 0.0 | 1.83 Other | | 0.01993 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415382 ave 415382 max 415382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415382 Ave neighs/atom = 103.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.656044056098, Press = 0.570771328981366 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13235.297 -13235.297 -13393.429 -13393.429 305.91668 305.91668 67872.15 67872.15 -1226.0271 -1226.0271 32000 -13227.341 -13227.341 -13389.643 -13389.643 313.98403 313.98403 67781.853 67781.853 199.00188 199.00188 Loop time of 9.38917 on 1 procs for 1000 steps with 4000 atoms Performance: 9.202 ns/day, 2.608 hours/ns, 106.506 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1559 | 9.1559 | 9.1559 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04043 | 0.04043 | 0.04043 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1724 | 0.1724 | 0.1724 | 0.0 | 1.84 Other | | 0.02043 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414030 ave 414030 max 414030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414030 Ave neighs/atom = 103.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.701528120944, Press = 1.53706697802108 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13227.341 -13227.341 -13389.643 -13389.643 313.98403 313.98403 67781.853 67781.853 199.00188 199.00188 33000 -13232.218 -13232.218 -13395.111 -13395.111 315.12762 315.12762 67720.569 67720.569 414.44935 414.44935 Loop time of 9.44815 on 1 procs for 1000 steps with 4000 atoms Performance: 9.145 ns/day, 2.624 hours/ns, 105.841 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2162 | 9.2162 | 9.2162 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1717 | 0.1717 | 0.1717 | 0.0 | 1.82 Other | | 0.02036 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416302 ave 416302 max 416302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416302 Ave neighs/atom = 104.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.765136425713, Press = 0.548537276688124 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13232.218 -13232.218 -13395.111 -13395.111 315.12762 315.12762 67720.569 67720.569 414.44935 414.44935 34000 -13224.403 -13224.403 -13389.773 -13389.773 319.91928 319.91928 67822.191 67822.191 -272.10203 -272.10203 Loop time of 9.44105 on 1 procs for 1000 steps with 4000 atoms Performance: 9.152 ns/day, 2.623 hours/ns, 105.920 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2096 | 9.2096 | 9.2096 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039664 | 0.039664 | 0.039664 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17162 | 0.17162 | 0.17162 | 0.0 | 1.82 Other | | 0.02016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416908 ave 416908 max 416908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416908 Ave neighs/atom = 104.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.828598728519, Press = 0.286843583742727 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13224.403 -13224.403 -13389.773 -13389.773 319.91928 319.91928 67822.191 67822.191 -272.10203 -272.10203 35000 -13231.242 -13231.242 -13392.258 -13392.258 311.49671 311.49671 67763.246 67763.246 222.0206 222.0206 Loop time of 12.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 6.990 ns/day, 3.433 hours/ns, 80.907 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.112 | 12.112 | 12.112 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039285 | 0.039285 | 0.039285 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.189 | 0.189 | 0.189 | 0.0 | 1.53 Other | | 0.01998 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415476 ave 415476 max 415476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415476 Ave neighs/atom = 103.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.854383514502, Press = 0.810181760228816 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13231.242 -13231.242 -13392.258 -13392.258 311.49671 311.49671 67763.246 67763.246 222.0206 222.0206 36000 -13227.449 -13227.449 -13391.079 -13391.079 316.55391 316.55391 67781.563 67781.563 70.472022 70.472022 Loop time of 12.9399 on 1 procs for 1000 steps with 4000 atoms Performance: 6.677 ns/day, 3.594 hours/ns, 77.281 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.65 | 12.65 | 12.65 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059718 | 0.059718 | 0.059718 | 0.0 | 0.46 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 1.62 Other | | 0.02012 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416212 ave 416212 max 416212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416212 Ave neighs/atom = 104.053 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902242406956, Press = 0.344836763067921 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13227.449 -13227.449 -13391.079 -13391.079 316.55391 316.55391 67781.563 67781.563 70.472022 70.472022 37000 -13235.564 -13235.564 -13393.647 -13393.647 305.82189 305.82189 67809.036 67809.036 -503.46718 -503.46718 Loop time of 12.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 6.897 ns/day, 3.480 hours/ns, 79.825 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.235 | 12.235 | 12.235 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03974 | 0.03974 | 0.03974 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23194 | 0.23194 | 0.23194 | 0.0 | 1.85 Other | | 0.02019 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416246 ave 416246 max 416246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416246 Ave neighs/atom = 104.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.899869352934, Press = -0.309748524219455 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13235.564 -13235.564 -13393.647 -13393.647 305.82189 305.82189 67809.036 67809.036 -503.46718 -503.46718 38000 -13231.188 -13231.188 -13394.021 -13394.021 315.01245 315.01245 67873.485 67873.485 -1264.1876 -1264.1876 Loop time of 11.7352 on 1 procs for 1000 steps with 4000 atoms Performance: 7.362 ns/day, 3.260 hours/ns, 85.214 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.462 | 11.462 | 11.462 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041526 | 0.041526 | 0.041526 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19163 | 0.19163 | 0.19163 | 0.0 | 1.63 Other | | 0.04027 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415138 ave 415138 max 415138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415138 Ave neighs/atom = 103.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910268275314, Press = 1.39137431258398 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13231.188 -13231.188 -13394.021 -13394.021 315.01245 315.01245 67873.485 67873.485 -1264.1876 -1264.1876 39000 -13226.057 -13226.057 -13388.802 -13388.802 314.84263 314.84263 67747.453 67747.453 631.53864 631.53864 Loop time of 11.334oop time of 11.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 7.566 ns/day, 3.172 hours/ns, 87.572 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.165 | 11.165 | 11.165 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041106 | 0.041106 | 0.041106 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19272 | 0.19272 | 0.19272 | 0.0 | 1.69 Other | | 0.02033 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417458 ave 417458 max 417458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417458 Ave neighs/atom = 104.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.571718901841, Press = -0.811518258089425 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13275.967 -13275.967 -13416.827 -13416.827 272.50333 272.50333 67575.716 67575.716 -42.531527 -42.531527 40000 -13273.775 -13273.775 -13414.756 -13414.756 272.73808 272.73808 67538.625 67538.625 549.84466 549.84466 Loop time of 12.4333 on 1 procs for 1000 steps with 4000 atoms Performance: 6.949 ns/day, 3.454 hours/ns, 80.429 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.122 | 12.122 | 12.122 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039943 | 0.039943 | 0.039943 | 0.0 | 0.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23108 | 0.23108 | 0.23108 | 0.0 | 1.86 Other | | 0.04031 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419038 ave 419038 max 419038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419038 Ave neighs/atom = 104.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.555453528816, Press = -0.591835448724617 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13273.775 -13273.775 -13414.756 -13414.756 272.73808 272.73808 67538.625 67538.625 549.84466 549.84466 41000 -13272.663 -13272.663 -13417.664 -13417.664 280.51439 280.51439 67443.141 67443.141 1519.8946 1519.8946 Loop time of 10.0423 on 1 procs for 1000 steps with 4000 atoms Performance: 8.604 ns/day, 2.790 hours/ns, 99.579 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7899 | 9.7899 | 9.7899 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040186 | 0.040186 | 0.040186 | 0.0 | 0.40 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19141 | 0.19141 | 0.19141 | 0.0 | 1.91 Other | | 0.02068 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419532 ave 419532 max 419532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419532 Ave neighs/atom = 104.883 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519633993583, Press = -0.103839586608609 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13272.663 -13272.663 -13417.664 -13417.664 280.51439 280.51439 67443.141 67443.141 1519.8946 1519.8946 42000 -13279.39 -13279.39 -13419.5 -13419.5 271.0519 271.0519 67469.187 67469.187 1026.4905 1026.4905 Loop time of 18.2848 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.690 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.961 | 17.961 | 17.961 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040282 | 0.040282 | 0.040282 | 0.0 | 0.22 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.26243 | 0.26243 | 0.26243 | 0.0 | 1.44 Other | | 0.02071 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 421522 ave 421522 max 421522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 421522 Ave neighs/atom = 105.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.489808153485, Press = 0.462614978303723 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13279.39 -13279.39 -13419.5 -13419.5 271.0519 271.0519 67469.187 67469.187 1026.4905 1026.4905 43000 -13271.646 -13271.646 -13413.333 -13413.333 274.10355 274.10355 67579.339 67579.339 254.19288 254.19288 Loop time of 18.8131 on 1 procs for 1000 steps with 4000 atoms Performance: 4.593 ns/day, 5.226 hours/ns, 53.154 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 | 18.308 | 18.308 | 18.308 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07023 | 0.07023 | 0.07023 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35421 | 0.35421 | 0.35421 | 0.0 | 1.88 Other | | 0.08063 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420504 ave 420504 max 420504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420504 Ave neighs/atom = 105.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450632284329, Press = 0.487191881091751 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13271.646 -13271.646 -13413.333 -13413.333 274.10355 274.10355 67579.339 67579.339 254.19288 254.19288 44000 -13275.859 -13275.859 -13417.627 -13417.627 274.25966 274.25966 67612.847 67612.847 -479.19789 -479.19789 Loop time of 18.7288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.613 ns/day, 5.202 hours/ns, 53.394 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.271 | 18.271 | 18.271 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11978 | 0.11978 | 0.11978 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31717 | 0.31717 | 0.31717 | 0.0 | 1.69 Other | | 0.0204 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418636 ave 418636 max 418636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418636 Ave neighs/atom = 104.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421914287616, Press = 0.342600743152127 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13275.859 -13275.859 -13417.627 -13417.627 274.25966 274.25966 67612.847 67612.847 -479.19789 -479.19789 45000 -13272.749 -13272.749 -13414.115 -13414.115 273.48089 273.48089 67656.547 67656.547 -748.39527 -748.39527 Loop time of 18.9304 on 1 procs for 1000 steps with 4000 atoms Performance: 4.564 ns/day, 5.258 hours/ns, 52.825 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.425 | 18.425 | 18.425 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06038 | 0.06038 | 0.06038 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42439 | 0.42439 | 0.42439 | 0.0 | 2.24 Other | | 0.02052 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417586 ave 417586 max 417586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417586 Ave neighs/atom = 104.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.405709417855, Press = 0.131107412557106 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13272.749 -13272.749 -13414.115 -13414.115 273.48089 273.48089 67656.547 67656.547 -748.39527 -748.39527 46000 -13276.597 -13276.597 -13415.64 -13415.64 268.98907 268.98907 67652.013 67652.013 -757.13517 -757.13517 Loop time of 18.856 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.033 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.501 | 18.501 | 18.501 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093627 | 0.093627 | 0.093627 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22112 | 0.22112 | 0.22112 | 0.0 | 1.17 Other | | 0.04029 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417344 ave 417344 max 417344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417344 Ave neighs/atom = 104.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.412172737024, Press = -0.25492889038841 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13276.597 -13276.597 -13415.64 -13415.64 268.98907 268.98907 67652.013 67652.013 -757.13517 -757.13517 47000 -13275.546 -13275.546 -13416.369 -13416.369 272.43122 272.43122 67615.666 67615.666 -488.93878 -488.93878 Loop time of 18.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 4.608 ns/day, 5.208 hours/ns, 53.332 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.327 | 18.327 | 18.327 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098513 | 0.098513 | 0.098513 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28415 | 0.28415 | 0.28415 | 0.0 | 1.52 Other | | 0.04016 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416598 ave 416598 max 416598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416598 Ave neighs/atom = 104.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404259610502, Press = -0.667018407372149 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13275.546 -13275.546 -13416.369 -13416.369 272.43122 272.43122 67615.666 67615.666 -488.93878 -488.93878 48000 -13272.734 -13272.734 -13416.061 -13416.061 277.27634 277.27634 67566.583 67566.583 188.87301 188.87301 Loop time of 18.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.929 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.321 | 18.321 | 18.321 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080205 | 0.080205 | 0.080205 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41113 | 0.41113 | 0.41113 | 0.0 | 2.18 Other | | 0.08058 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417510 ave 417510 max 417510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417510 Ave neighs/atom = 104.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.442727249258, Press = -0.600713148487131 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13272.734 -13272.734 -13416.061 -13416.061 277.27634 277.27634 67566.583 67566.583 188.87301 188.87301 49000 -13273.382 -13273.382 -13415.15 -13415.15 274.25995 274.25995 67533.857 67533.857 636.94194 636.94194 Loop time of 18.9529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.559 ns/day, 5.265 hours/ns, 52.762 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 | 18.25 | 18.25 | 18.25 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10595 | 0.10595 | 0.10595 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53635 | 0.53635 | 0.53635 | 0.0 | 2.83 Other | | 0.06069 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418756 ave 418756 max 418756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418756 Ave neighs/atom = 104.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439471111133, Press = -0.375286790399598 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13273.382 -13273.382 -13415.15 -13415.15 274.25995 274.25995 67533.857 67533.857 636.94194 636.94194 50000 -13274.21 -13274.21 -13415.412 -13415.412 273.16497 273.16497 67499.679 67499.679 943.19463 943.19463 Loop time of 18.922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.566 ns/day, 5.256 hours/ns, 52.848 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040282 | 0.040282 | 0.040282 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2687 | 0.2687 | 0.2687 | 0.0 | 1.42 Other | | 0.04058 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419362 ave 419362 max 419362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419362 Ave neighs/atom = 104.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458495522392, Press = -0.137269791468747 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13274.21 -13274.21 -13415.412 -13415.412 273.16497 273.16497 67499.679 67499.679 943.19463 943.19463 51000 -13270.1 -13270.1 -13411.67 -13411.67 273.87721 273.87721 67484.724 67484.724 1433.8051 1433.8051 Loop time of 18.9881 on 1 procs for 1000 steps with 4000 atoms Performance: 4.550 ns/day, 5.274 hours/ns, 52.664 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.527 | 18.527 | 18.527 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083523 | 0.083523 | 0.083523 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33752 | 0.33752 | 0.33752 | 0.0 | 1.78 Other | | 0.04056 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420324 ave 420324 max 420324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420324 Ave neighs/atom = 105.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.470971700898, Press = 0.918804784511146 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13270.1 -13270.1 -13411.67 -13411.67 273.87721 273.87721 67484.724 67484.724 1433.8051 1433.8051 52000 -13276.055 -13276.055 -13417.509 -13417.509 273.65219 273.65219 67578.515 67578.515 -63.90197 -63.90197 Loop time of 18.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.182 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.368 | 18.368 | 18.368 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31465 | 0.31465 | 0.31465 | 0.0 | 1.67 Other | | 0.02046 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420468 ave 420468 max 420468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420468 Ave neighs/atom = 105.117 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.490993970009, Press = 0.842350652993863 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13276.055 -13276.055 -13417.509 -13417.509 273.65219 273.65219 67578.515 67578.515 -63.90197 -63.90197 53000 -13275.152 -13275.152 -13416.278 -13416.278 273.0179 273.0179 67625.205 67625.205 -567.8341 -567.8341 Loop time of 17.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.946 ns/day, 4.853 hours/ns, 57.244 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.038 | 17.038 | 17.038 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29038 | 0.29038 | 0.29038 | 0.0 | 1.66 Other | | 0.04041 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417934 ave 417934 max 417934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417934 Ave neighs/atom = 104.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45501172871, Press = 0.291194184392512 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13275.152 -13275.152 -13416.278 -13416.278 273.0179 273.0179 67625.205 67625.205 -567.8341 -567.8341 54000 -13275.879 -13275.879 -13414.583 -13414.583 268.33225 268.33225 67625.669 67625.669 -386.66841 -386.66841 Loop time of 18.6052 on 1 procs for 1000 steps with 4000 atoms Performance: 4.644 ns/day, 5.168 hours/ns, 53.748 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.951 | 17.951 | 17.951 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45335 | 0.45335 | 0.45335 | 0.0 | 2.44 Other | | 0.1005 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417152 ave 417152 max 417152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417152 Ave neighs/atom = 104.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433823214255, Press = 0.0208927335826402 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13275.879 -13275.879 -13414.583 -13414.583 268.33225 268.33225 67625.669 67625.669 -386.66841 -386.66841 55000 -13272.947 -13272.947 -13415.106 -13415.106 275.0164 275.0164 67634.35 67634.35 -517.86921 -517.86921 Loop time of 18.4902 on 1 procs for 1000 steps with 4000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.083 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.017 | 18.017 | 18.017 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080525 | 0.080525 | 0.080525 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35203 | 0.35203 | 0.35203 | 0.0 | 1.90 Other | | 0.04094 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417782 ave 417782 max 417782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417782 Ave neighs/atom = 104.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433220785539, Press = -0.406466150689722 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13272.947 -13272.947 -13415.106 -13415.106 275.0164 275.0164 67634.35 67634.35 -517.86921 -517.86921 56000 -13275.09 -13275.09 -13416.219 -13416.219 273.02266 273.02266 67601.425 67601.425 -306.2209 -306.2209 Loop time of 17.19 on 1 procs for 1000 steps with 4000 atoms Performance: 5.026 ns/day, 4.775 hours/ns, 58.173 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.70 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.4163 | 0.4163 | 0.4163 | 0.0 | 2.42 Other | | 0.06048 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417236 ave 417236 max 417236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417236 Ave neighs/atom = 104.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391739336971, Press = -0.892194442915026 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13275.09 -13275.09 -13416.219 -13416.219 273.02266 273.02266 67601.425 67601.425 -306.2209 -306.2209 57000 -13275.064 -13275.064 -13416.634 -13416.634 273.8762 273.8762 67517.359 67517.359 723.33688 723.33688 Loop time of 15.3874 on 1 procs for 1000 steps with 4000 atoms Performance: 5.615 ns/day, 4.274 hours/ns, 64.988 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.076 | 15.076 | 15.076 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040212 | 0.040212 | 0.040212 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25084 | 0.25084 | 0.25084 | 0.0 | 1.63 Other | | 0.02046 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417924 ave 417924 max 417924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417924 Ave neighs/atom = 104.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377827842537, Press = -0.755607447597392 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13275.064 -13275.064 -13416.634 -13416.634 273.8762 273.8762 67517.359 67517.359 723.33688 723.33688 58000 -13270.281 -13270.281 -13413.417 -13413.417 276.9066 276.9066 67506.819 67506.819 1068.4941 1068.4941 Loop time of 16.1068 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.086 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 | 15.714 | 15.714 | 15.714 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063282 | 0.063282 | 0.063282 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29114 | 0.29114 | 0.29114 | 0.0 | 1.81 Other | | 0.03793 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419522 ave 419522 max 419522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419522 Ave neighs/atom = 104.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.365212121844, Press = -0.351282581067823 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13270.281 -13270.281 -13413.417 -13413.417 276.9066 276.9066 67506.819 67506.819 1068.4941 1068.4941 59000 -13274.494 -13274.494 -13415.525 -13415.525 272.83396 272.83396 67479.05 67479.05 1221.3993 1221.3993 Loop time of 19.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 4.507 ns/day, 5.325 hours/ns, 52.163 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080095 | 0.080095 | 0.080095 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.38025 | 0.38025 | 0.38025 | 0.0 | 1.98 Other | | 0.06046 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420270 ave 420270 max 420270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420270 Ave neighs/atom = 105.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341760552601, Press = 0.262357215383689 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13274.494 -13274.494 -13415.525 -13415.525 272.83396 272.83396 67479.05 67479.05 1221.3993 1221.3993 60000 -13275.8 -13275.8 -13415.964 -13415.964 271.15661 271.15661 67542.049 67542.049 465.84601 465.84601 Loop time of 19.471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.358 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.017 | 19.017 | 19.017 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080651 | 0.080651 | 0.080651 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35305 | 0.35305 | 0.35305 | 0.0 | 1.81 Other | | 0.02073 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420618 ave 420618 max 420618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420618 Ave neighs/atom = 105.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.329861053694, Press = 0.236534621952519 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13275.8 -13275.8 -13415.964 -13415.964 271.15661 271.15661 67542.049 67542.049 465.84601 465.84601 61000 -13273.58 -13273.58 -13415.33 -13415.33 274.2239 274.2239 67594.51 67594.51 -59.466474 -59.466474 Loop time of 19.3264 on 1 procs for 1000 steps with 4000 atoms Performance: 4.471 ns/day, 5.368 hours/ns, 51.743 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.724 | 18.724 | 18.724 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46163 | 0.46163 | 0.46163 | 0.0 | 2.39 Other | | 0.04053 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419144 ave 419144 max 419144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419144 Ave neighs/atom = 104.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.309060808928, Press = 0.393956743946491 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13273.58 -13273.58 -13415.33 -13415.33 274.2239 274.2239 67594.51 67594.51 -59.466474 -59.466474 62000 -13276.011 -13276.011 -13416.273 -13416.273 271.34535 271.34535 67602.985 67602.985 -282.38847 -282.38847 Loop time of 19.7209 on 1 procs for 1000 steps with 4000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.708 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.259 | 19.259 | 19.259 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039896 | 0.039896 | 0.039896 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38146 | 0.38146 | 0.38146 | 0.0 | 1.93 Other | | 0.04042 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418346 ave 418346 max 418346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418346 Ave neighs/atom = 104.587 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.320540457758, Press = 0.329037209519086 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13276.011 -13276.011 -13416.273 -13416.273 271.34535 271.34535 67602.985 67602.985 -282.38847 -282.38847 63000 -13271.045 -13271.045 -13413.479 -13413.479 275.54797 275.54797 67683.691 67683.691 -974.61297 -974.61297 Loop time of 19.0059 on 1 procs for 1000 steps with 4000 atoms Performance: 4.546 ns/day, 5.279 hours/ns, 52.615 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.479 | 18.479 | 18.479 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080568 | 0.080568 | 0.080568 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38399 | 0.38399 | 0.38399 | 0.0 | 2.02 Other | | 0.06235 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417862 ave 417862 max 417862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417862 Ave neighs/atom = 104.466 Neighbor list builds = 0 Dangerous builds = 0 67586.2553418462 LAMMPS calculation completed