LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 43665.9636690176 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43665.964 43665.964 3959.4516 3959.4516 1000 -17459.468 -17459.468 -17631.709 -17631.709 333.21198 333.21198 44169.607 44169.607 4394.9031 4394.9031 Loop time of 97.9394 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.205 hours/ns, 10.210 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 | 97.692 | 97.692 | 97.692 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043678 | 0.043678 | 0.043678 | 0.0 | 0.04 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.17 Other | | 0.03892 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17459.468 -17459.468 -17631.709 -17631.709 333.21198 333.21198 44169.607 44169.607 4394.9031 4394.9031 2000 -17471.955 -17471.955 -17638.696 -17638.696 322.57165 322.57165 44232.895 44232.895 -1403.5623 -1403.5623 Loop time of 111.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.978 hours/ns, 8.967 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.26 | 111.26 | 111.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068249 | 0.068249 | 0.068249 | 0.0 | 0.06 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.1772 | 0.1772 | 0.1772 | 0.0 | 0.16 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364432.0 ave 364432 max 364432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364432 Ave neighs/atom = 91.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17471.955 -17471.955 -17638.696 -17638.696 322.57165 322.57165 44232.895 44232.895 -1403.5623 -1403.5623 3000 -17475.455 -17475.455 -17635.607 -17635.607 309.82538 309.82538 44200.262 44200.262 1311.957 1311.957 Loop time of 114.692 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.859 hours/ns, 8.719 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.38 | 114.38 | 114.38 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061724 | 0.061724 | 0.061724 | 0.0 | 0.05 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.23465 | 0.23465 | 0.23465 | 0.0 | 0.20 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362678.0 ave 362678 max 362678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362678 Ave neighs/atom = 90.669500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17475.455 -17475.455 -17635.607 -17635.607 309.82538 309.82538 44200.262 44200.262 1311.957 1311.957 4000 -17471.327 -17471.327 -17635.047 -17635.047 316.72823 316.72823 44234.789 44234.789 -716.70406 -716.70406 Loop time of 112.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.292 hours/ns, 8.877 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.42 | 112.42 | 112.42 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038285 | 0.038285 | 0.038285 | 0.0 | 0.03 Output | 4.88e-05 | 4.88e-05 | 4.88e-05 | 0.0 | 0.00 Modify | 0.17711 | 0.17711 | 0.17711 | 0.0 | 0.16 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363900.0 ave 363900 max 363900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363900 Ave neighs/atom = 90.975000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17471.327 -17471.327 -17635.047 -17635.047 316.72823 316.72823 44234.789 44234.789 -716.70406 -716.70406 5000 -17473.381 -17473.381 -17633.784 -17633.784 310.30983 310.30983 44244.329 44244.329 -1317.8774 -1317.8774 Loop time of 112.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.217 hours/ns, 8.898 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.11 | 112.11 | 112.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058252 | 0.058252 | 0.058252 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.17 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363516.0 ave 363516 max 363516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363516 Ave neighs/atom = 90.879000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 316.347192253921, Press = 648.672220329102 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17473.381 -17473.381 -17633.784 -17633.784 310.30983 310.30983 44244.329 44244.329 -1317.8774 -1317.8774 6000 -17469.543 -17469.543 -17630.619 -17630.619 311.61144 311.61144 44218.768 44218.768 1128.3637 1128.3637 Loop time of 114.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.796 hours/ns, 8.736 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.18 | 114.18 | 114.18 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038508 | 0.038508 | 0.038508 | 0.0 | 0.03 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22461 | 0.22461 | 0.22461 | 0.0 | 0.20 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363288.0 ave 363288 max 363288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363288 Ave neighs/atom = 90.822000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.931031014998, Press = 26.8488288400682 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17469.543 -17469.543 -17630.619 -17630.619 311.61144 311.61144 44218.768 44218.768 1128.3637 1128.3637 7000 -17474.494 -17474.494 -17633.635 -17633.635 307.86889 307.86889 44203.149 44203.149 1541.1664 1541.1664 Loop time of 113.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.35 | 113.35 | 113.35 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038518 | 0.038518 | 0.038518 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16595 | 0.16595 | 0.16595 | 0.0 | 0.15 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364438.0 ave 364438 max 364438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364438 Ave neighs/atom = 91.109500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.313505723728, Press = 42.9759571610891 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17474.494 -17474.494 -17633.635 -17633.635 307.86889 307.86889 44203.149 44203.149 1541.1664 1541.1664 8000 -17466.96 -17466.96 -17632.104 -17632.104 319.48273 319.48273 44230.932 44230.932 112.25569 112.25569 Loop time of 111.366 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.935 hours/ns, 8.979 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.1 | 111.1 | 111.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038454 | 0.038454 | 0.038454 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20408 | 0.20408 | 0.20408 | 0.0 | 0.18 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363462.0 ave 363462 max 363462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363462 Ave neighs/atom = 90.865500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187359022287, Press = 5.90468472368257 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17466.96 -17466.96 -17632.104 -17632.104 319.48273 319.48273 44230.932 44230.932 112.25569 112.25569 9000 -17470.237 -17470.237 -17633.323 -17633.323 315.5006 315.5006 44279.139 44279.139 -3584.7885 -3584.7885 Loop time of 104.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.824 ns/day, 29.117 hours/ns, 9.540 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.57 | 104.57 | 104.57 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038619 | 0.038619 | 0.038619 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.19637 | 0.19637 | 0.19637 | 0.0 | 0.19 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363636.0 ave 363636 max 363636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363636 Ave neighs/atom = 90.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.463450913698, Press = 27.6222857361144 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17470.237 -17470.237 -17633.323 -17633.323 315.5006 315.5006 44279.139 44279.139 -3584.7885 -3584.7885 10000 -17474.762 -17474.762 -17635.376 -17635.376 310.7176 310.7176 44178.067 44178.067 3046.1263 3046.1263 Loop time of 103.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.834 ns/day, 28.772 hours/ns, 9.654 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.33 | 103.33 | 103.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038994 | 0.038994 | 0.038994 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.18 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363242.0 ave 363242 max 363242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363242 Ave neighs/atom = 90.810500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36723038009, Press = 0.353007509680948 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17474.762 -17474.762 -17635.376 -17635.376 310.7176 310.7176 44178.067 44178.067 3046.1263 3046.1263 11000 -17475.795 -17475.795 -17634.484 -17634.484 306.99463 306.99463 44229.364 44229.364 -482.09224 -482.09224 Loop time of 99.2317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.564 hours/ns, 10.077 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.011 | 99.011 | 99.011 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038735 | 0.038735 | 0.038735 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16281 | 0.16281 | 0.16281 | 0.0 | 0.16 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364456.0 ave 364456 max 364456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364456 Ave neighs/atom = 91.114000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.088177905337, Press = 4.32308170757794 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17475.795 -17475.795 -17634.484 -17634.484 306.99463 306.99463 44229.364 44229.364 -482.09224 -482.09224 12000 -17472.923 -17472.923 -17634.713 -17634.713 312.99281 312.99281 44237.491 44237.491 -918.06095 -918.06095 Loop time of 106.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.681 hours/ns, 9.359 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.59 | 106.59 | 106.59 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058792 | 0.058792 | 0.058792 | 0.0 | 0.06 Output | 7.06e-05 | 7.06e-05 | 7.06e-05 | 0.0 | 0.00 Modify | 0.18343 | 0.18343 | 0.18343 | 0.0 | 0.17 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363774.0 ave 363774 max 363774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363774 Ave neighs/atom = 90.943500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.082547601263, Press = 8.85737382187096 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17472.923 -17472.923 -17634.713 -17634.713 312.99281 312.99281 44237.491 44237.491 -918.06095 -918.06095 13000 -17468.939 -17468.939 -17633.024 -17633.024 317.43294 317.43294 44242.52 44242.52 -850.54842 -850.54842 Loop time of 146.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.590 ns/day, 40.708 hours/ns, 6.824 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.21 | 146.21 | 146.21 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099102 | 0.099102 | 0.099102 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20577 | 0.20577 | 0.20577 | 0.0 | 0.14 Other | | 0.03403 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363830.0 ave 363830 max 363830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363830 Ave neighs/atom = 90.957500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391590705224, Press = 3.05380821390133 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.939 -17468.939 -17633.024 -17633.024 317.43294 317.43294 44242.52 44242.52 -850.54842 -850.54842 14000 -17475.274 -17475.274 -17634.426 -17634.426 307.88901 307.88901 44199.532 44199.532 1652.1546 1652.1546 Loop time of 143.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.604 ns/day, 39.733 hours/ns, 6.991 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.68 | 142.68 | 142.68 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042869 | 0.042869 | 0.042869 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.28117 | 0.28117 | 0.28117 | 0.0 | 0.20 Other | | 0.03859 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363706.0 ave 363706 max 363706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363706 Ave neighs/atom = 90.926500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365474293384, Press = 13.9461627552747 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17475.274 -17475.274 -17634.426 -17634.426 307.88901 307.88901 44199.532 44199.532 1652.1546 1652.1546 15000 -17470.304 -17470.304 -17633.634 -17633.634 315.97199 315.97199 44227.081 44227.081 24.3677 24.3677 Loop time of 185.929 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.647 hours/ns, 5.378 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.58 | 185.58 | 185.58 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040993 | 0.040993 | 0.040993 | 0.0 | 0.02 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.28793 | 0.28793 | 0.28793 | 0.0 | 0.15 Other | | 0.01854 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364052.0 ave 364052 max 364052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364052 Ave neighs/atom = 91.013000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.349559640104, Press = -1.77915254291241 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17470.304 -17470.304 -17633.634 -17633.634 315.97199 315.97199 44227.081 44227.081 24.3677 24.3677 16000 -17471.807 -17471.807 -17632.991 -17632.991 311.82082 311.82082 44245.447 44245.447 -1174.5953 -1174.5953 Loop time of 185.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.465 ns/day, 51.626 hours/ns, 5.381 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.5 | 185.5 | 185.5 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077755 | 0.077755 | 0.077755 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 0.13 Other | | 0.03354 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363526.0 ave 363526 max 363526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363526 Ave neighs/atom = 90.881500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.223205619745, Press = 4.04723046428599 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17471.807 -17471.807 -17632.991 -17632.991 311.82082 311.82082 44245.447 44245.447 -1174.5953 -1174.5953 17000 -17469.825 -17469.825 -17632.17 -17632.17 314.068 314.068 44195.349 44195.349 2377.7105 2377.7105 Loop time of 186.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.464 ns/day, 51.729 hours/ns, 5.370 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.83 | 185.83 | 185.83 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073983 | 0.073983 | 0.073983 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.28474 | 0.28474 | 0.28474 | 0.0 | 0.15 Other | | 0.03899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363292.0 ave 363292 max 363292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363292 Ave neighs/atom = 90.823000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063982450029, Press = 4.68528514574094 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17469.825 -17469.825 -17632.17 -17632.17 314.068 314.068 44195.349 44195.349 2377.7105 2377.7105 18000 -17473.079 -17473.079 -17633.912 -17633.912 311.1418 311.1418 44234.968 44234.968 -658.26858 -658.26858 Loop time of 190.15 on 1 procs for 1000 steps with 4000 atoms Performance: 0.454 ns/day, 52.819 hours/ns, 5.259 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.7 | 189.7 | 189.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080014 | 0.080014 | 0.080014 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.32854 | 0.32854 | 0.32854 | 0.0 | 0.17 Other | | 0.03915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364344.0 ave 364344 max 364344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364344 Ave neighs/atom = 91.086000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.049556992953, Press = -0.790541848545216 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17473.079 -17473.079 -17633.912 -17633.912 311.1418 311.1418 44234.968 44234.968 -658.26858 -658.26858 19000 -17473.004 -17473.004 -17632.418 -17632.418 308.39654 308.39654 44264.548 44264.548 -2479.8426 -2479.8426 Loop time of 181.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.476 ns/day, 50.410 hours/ns, 5.510 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 181.04 | 181.04 | 181.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089286 | 0.089286 | 0.089286 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.32484 | 0.32484 | 0.32484 | 0.0 | 0.18 Other | | 0.01933 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363514.0 ave 363514 max 363514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363514 Ave neighs/atom = 90.878500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.12960038339, Press = 2.81071484373043 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17473.004 -17473.004 -17632.418 -17632.418 308.39654 308.39654 44264.548 44264.548 -2479.8426 -2479.8426 20000 -17477.49 -17477.49 -17635.937 -17635.937 306.52741 306.52741 44173.481 44173.481 3138.9416 3138.9416 Loop time of 177.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.487 ns/day, 49.259 hours/ns, 5.639 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.94 | 176.94 | 176.94 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099224 | 0.099224 | 0.099224 | 0.0 | 0.06 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.25236 | 0.25236 | 0.25236 | 0.0 | 0.14 Other | | 0.03882 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363604.0 ave 363604 max 363604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363604 Ave neighs/atom = 90.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.025650503717, Press = 2.25005448725258 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17477.49 -17477.49 -17635.937 -17635.937 306.52741 306.52741 44173.481 44173.481 3138.9416 3138.9416 21000 -17474.269 -17474.269 -17635.727 -17635.727 312.35105 312.35105 44217.439 44217.439 159.04776 159.04776 Loop time of 179.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.480 ns/day, 49.982 hours/ns, 5.558 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 | 179.61 | 179.61 | 179.61 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 0.02 Output | 6.72e-05 | 6.72e-05 | 6.72e-05 | 0.0 | 0.00 Modify | 0.25345 | 0.25345 | 0.25345 | 0.0 | 0.14 Other | | 0.03868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363984.0 ave 363984 max 363984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363984 Ave neighs/atom = 90.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.13188203441, Press = 2.07462612557874 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17474.269 -17474.269 -17635.727 -17635.727 312.35105 312.35105 44217.439 44217.439 159.04776 159.04776 22000 -17472.327 -17472.327 -17634.747 -17634.747 314.21426 314.21426 44274.244 44274.244 -3484.7267 -3484.7267 Loop time of 166.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.519 ns/day, 46.260 hours/ns, 6.005 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.13 | 166.13 | 166.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078024 | 0.078024 | 0.078024 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.28674 | 0.28674 | 0.28674 | 0.0 | 0.17 Other | | 0.03877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363404.0 ave 363404 max 363404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363404 Ave neighs/atom = 90.851000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.212303532171, Press = 1.72053640755924 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17472.327 -17472.327 -17634.747 -17634.747 314.21426 314.21426 44274.244 44274.244 -3484.7267 -3484.7267 23000 -17470.163 -17470.163 -17633.958 -17633.958 316.87328 316.87328 44210.756 44210.756 1151.9155 1151.9155 Loop time of 147.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.585 ns/day, 41.014 hours/ns, 6.773 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.31 | 147.31 | 147.31 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067831 | 0.0678219 | 0.048219 | 0.0 | 0.03 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 0.20 Other | | 0.01875 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361314.0 ave 361314 max 361314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361314 Ave neighs/atom = 90.328500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.271724661154, Press = 2.24543768914056 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17517.403 -17517.403 -17659.205 -17659.205 274.32579 274.32579 44135.843 44135.843 360.05917 360.05917 24000 -17515.587 -17515.587 -17656.456 -17656.456 272.52152 272.52152 44159.501 44159.501 -684.49686 -684.49686 Loop time of 158.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.545 ns/day, 44.070 hours/ns, 6.303 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.27 | 158.27 | 158.27 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058323 | 0.058323 | 0.058323 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.2948 | 0.2948 | 0.2948 | 0.0 | 0.19 Other | | 0.02848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361490.0 ave 361490 max 361490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361490 Ave neighs/atom = 90.372500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.198465738506, Press = 1.86881795315107 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17515.587 -17515.587 -17656.456 -17656.456 272.52152 272.52152 44159.501 44159.501 -684.49686 -684.49686 25000 -17511.498 -17511.498 -17654.161 -17654.161 275.99128 275.99128 44170.846 44170.846 -809.97778 -809.97778 Loop time of 134.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.640 ns/day, 37.491 hours/ns, 7.409 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.61 | 134.61 | 134.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098137 | 0.098137 | 0.098137 | 0.0 | 0.07 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24273 | 0.24273 | 0.24273 | 0.0 | 0.18 Other | | 0.01882 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361062.0 ave 361 364198 max 364198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364198 Ave neighs/atom = 91.049500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751872664787, Press = -0.0326179785471441 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17449.937 -17449.937 -17622.415 -17622.415 333.66934 333.66934 44327.311 44327.311 -4183.8569 -4183.8569 26000 -17448.398 -17448.398 -17618.89 -17618.89 329.82718 329.82718 44228.025 44228.025 3175.0598 3175.0598 Loop time of 127.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.448 hours/ns, 7.836 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 | 127.31 | 127.31 | 127.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07895 | 0.07895 | 0.07895 | 0.0 | 0.06 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.16 Other | | 0.01958 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363318.0 ave 363318 max 363318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363318 Ave neighs/atom = 90.829500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832721259468, Press = 0.598907635811984 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17448.398 -17448.398 -17618.89 -17618.89 329.82718 329.82718 44228.025 44228.025 3175.0598 3175.0598 27000 -17456.692 -17456.692 -17627.165 -17627.165 329.79294 329.79294 44288.927 44288.927 -2604.1992 -2604.1992 Loop time of 126.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.036 hours/ns, 7.928 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.75 | 125.75 | 125.75 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058746 | 0.058746 | 0.058746 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 0.22 Other | | 0.03905 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365306.0 ave 365306 max 365306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365306 Ave neighs/atom = 91.326500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782555502025, Press = 1.94594325593028 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17456.692 -17456.692 -17627.165 -17627.165 329.79294 329.79294 44288.927 44288.927 -2604.1992 -2604.1992 28000 -17451.057 -17451.057 -17620.784 -17620.784 328.34954 328.34954 44285.923 44285.923 -1227.5268 -1227.5268 Loop time of 128.486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.691 hours/ns, 7.783 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.2 | 128.2 | 128.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058878 | 0.058878 | 0.058878 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.20558 | 0.20558 | 0.20558 | 0.0 | 0.16 Other | | 0.02081 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363092.0 ave 363092 max 363092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363092 Ave neighs/atom = 90.773000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714834482984, Press = -1.2922961194086 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17451.057 -17451.057 -17620.784 -17620.784 328.34954 328.34954 44285.923 44285.923 -1227.5268 -1227.5268 29000 -17455.955 -17455.955 -17621.858 -17621.858 320.95107 320.95107 44246.19 44246.19 1105.2268 1105.2268 Loop time of 124.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.625 hours/ns, 8.022 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.27 | 124.27 | 124.27 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.09 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.23232 | 0.23232 | 0.23232 | 0.0 | 0.19 Other | | 0.04049 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363856.0 ave 363856 max 363856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363856 Ave neighs/atom = 90.964000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714630459822, Press = 0.76477162462071 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17455.955 -17455.955 -17621.858 -17621.858 320.95107 320.95107 44246.19 44246.19 1105.2268 1105.2268 30000 -17447.105 -17447.105 -17622.254 -17622.254 338.8383 338.8383 44297.061 44297.061 -2234.3906 -2234.3906 Loop time of 115.547 on 1 procs for 1000 steps with 4000 atoms Performance: 0.748 ns/day, 32.096 hours/ns, 8.654 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------ Pair | 122.21 | 122.21 | 122.21 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078529 | 0.078529 | 0.078529 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20319 | 0.20319 | 0.20319 | 0.0 | 0.17 Other | | 0.03884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362268.0 ave 362268 max 362268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362268 Ave neighs/atom = 90.567000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238836202562, Press = 1.32873125525562 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17513.888 -17513.888 -17655.382 -17655.382 273.7301 273.7301 44168.016 44168.016 -945.41612 -945.41612 31000 -17515.574 -17515.574 -17656.774 -17656.774 273.16086 273.16086 44152.017 44152.017 -125.46089 -125.46089 Loop time of 115.589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.108 hours/ns, 8.651 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.37 | 115.37 | 115.37 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16305 | 0.16305 | 0.16305 | 0.0 | 0.14 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361188.0 ave 361188 max 361188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361188 Ave neighs/atom = 90.297000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.284909229522, Press = 1.38166044638629 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17515.574 -17515.574 -17656.774 -17656.774 273.16086 273.16086 44152.017 44152.017 -125.46089 -125.46089 32000 -17511.375 -17511.375 -17653.952 -17653.952 275.82533 275.82533 44175.567 44175.567 -1112.2604 -1112.2604 Loop time of 154.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.560 ns/day, 42.842 hours/ns, 6.484 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.91 | 153.91 | 153.91 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038156 | 0.038156 | 0.038156 | 0.0 | 0.02 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.26494 | 0.26494 | 0.26494 | 0.0 | 0.17 Other | | 0.02058 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361218.0 ave 361218 max 361218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361218 Ave neighs/atom = 90.304500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.288590431181, Press = 1.41773276116418 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17511.375 -17511.375 -17653.952 -17653.952 275.82533 275.82533 44175.567 44175.567 -1112.2604 -1112.2604 33000 -17513.514 -17513.514 -17655.083 -17655.083 273.87578 273.87578 44170.506 44170.506 -989.41371 -989.41371 Loop time of 146.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.592 ns/day, 40.556 hours/ns, 6.849 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.67 | 145.67 | 145.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043958 | 0.043958 | 0.043958 | 0.0 | 0.03 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.27056 | 0.27056 | 0.27056 | 0.0 | 0.19 Other | | 0.01864 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361194.0 ave 361194 max 361194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361194 Ave neighs/atom = 90.298500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.319493314095, Press = 0.278685808647306 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.514 -17513.514 -17655.083 -17655.083 273.87578 273.87578 44170.506 44170.506 -989.41371 -989.41371 34000 -17515.391 -17515.391 -17655.274 -17655.274 270.61229 270.61229 44177.611 44177.611 -1727.9924 -1727.9924 Loop time of 150.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.574 ns/day, 41.796 hours/ns, 6.646 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.02 | 150.02 | 150.02 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.32345 | 0.32345 | 0.32345 | 0.0 | 0.21 Other | | 0.03915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361378.0 ave 361378 max 361378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361378 Ave neighs/atom = 90.344500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299616620387, Press = -0.946024403156514 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory alloy allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17450.107 -17450.107 -17625.355 -17625.355 339.02925 339.02925 44244.048 44244.048 790.96374 790.96374 35000 -17449.228 -17449.228 -17620.105 -17620.105 330.57329 330.57329 44297.943 44297.943 -1933.085 -1933.085 Loop time of 148.448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.582 ns/day, 41.236 hours/ns, 6.736 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.15 | 148.15 | 148.15 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058721 | 0.058721 | 0.058721 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22293 | 0.22293 | 0.22293 | 0.0 | 0.15 Other | | 0.01908 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364432.0 ave 364432 max 364432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364432 Ave neighs/atom = 91.108000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.030234635612, Press = 1.044212343513 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17449.228 -17449.228 -17620.105 -17620.105 330.57329 330.57329 44297.943 44297.943 -1933.085 -1933.085 36000 -17449.708 -17449.708 -17620.456 -17620.456 330.32431 330.32431 44267.138 44267.138 38.779535 38.779535 Loop time of 150.828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.573 ns/day, 41.897 hours/ns, 6.630 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.47 | 150.47 | 150.47 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.17 Other | | 0.03919 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363940.0 ave 363940 max 363940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363940 Ave neighs/atom = 90.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.066524107423, Press = -0.481331422805344 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17449.708 -17449.708 -17620.456 -17620.456 330.32431 330.32431 44267.138 44267.138 38.779535 38.779535 37000 -17453.423 -17453.423 -17625.343 -17625.343 332.59176 332.59176 44268.466 44268.466 -1045.4818 -1045.4818 Loop time of 145.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.593 ns/day, 40.493 hours/ns, 6.860 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.42 | 145.42 | 145.42 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078549 | 0.078549 | 0.078549 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 0.17 Other | | 0.03888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364206.0 ave 364206 max 364206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364206 Ave neighs/atom = 91.051500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.07705476119, Press = 1.0306112463928 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17453.423 -17453.423 -17625.343 -17625.343 332.59176 332.59176 44268.466 44268.466 -1045.4818 -1045.4818 38000 -17442.539 -17442.539 -17616.456 -17616.456 336.45373 336.45373 44276.522 44276.522 624.35542 624.35542 Loop time of 134.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.642 ns/day, 37.411 hours/ns, 7.425 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.32 | 134.32 | 134.32 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081221 | 0.081221 | 0.081221 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.2427 | 0.2427 | 0.2427 | 0.0 | 0.18 Other | | 0.03884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 364092.0 ave 364092 max 364092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364092 Ave neighs/atom = 91.023000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.113940970289, Press = -1.13103359180107 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17442.539 -17442.539 -17616.456 -17616.456 336.45373 336.45373 44276.522 44276.522 624.35542 624.35542 39000 -17455.607 -17455.607 -17627.155 -17627.155 331.8712 331.8712 44257.85 44257.85 -612.24352 -612.24352 Loop time of 129.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.665 ns/day, 36.068 hours/ns, 7.702 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.56 | 129.56 | 129.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088278 | 0.088278 | 0.088278 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.1811 | 0.1811 | 0.1811 | 0.0 | 0.21 Other | | 0.03893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361336.0 ave 361336 max 361336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361336 Ave neighs/atom = 90.334000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234247753933, Press = -0.763888302302656 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17515.272 -17515.272 -17654.914 -17654.914 270.14744 270.14744 44126.462 44126.462 1835.4649 1835.4649 40000 -17511.634 -17511.634 -17655.406 -17655.406 278.13618 278.13618 44145.272 44145.272 625.63116 625.63116 Loop time of 120.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.596 hours/ns, 8.268 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058585 | 0.058585 | 0.058585 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20477 | 0.20477 | 0.20477 | 0.0 | 0.17 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362748.0 ave 362748 max 362748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362748 Ave neighs/atom = 90.687000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.229710205221, Press = 1.2092293741334 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17511.634 -17511.634 -17655.406 -17655.406 278.13618 278.13618 44145.272 44145.272 625.63116 625.63116 41000 -17516.136 -17516.136 -17656.279 -17656.279 271.11592 271.11592 44131.908 44131.908 1418.4954 1418.4954 Loop time of 111.989 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.108 hours/ns, 8.929 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038838 | 0.038838 | 0.038838 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.18 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361840.0 ave 361840 max 361840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361840 Ave neighs/atom = 90.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.238148699445, Press = 2.23901959973018 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17516.136 -17516.136 -17656.279 -17656.279 271.11592 271.11592 44131.908 44131.908 1418.4954 1418.4954 42000 -17516.098 -17516.098 -17657.169 -17657.169 272.91082 272.91082 44146.293 44146.293 131.40769 131.40769 Loop time of 108.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.194 hours/ns, 9.200 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.45 | 108.45 | 108.45 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038817 | 0.038817 | 0.038817 | 0.0 | 0.04 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.16 Other | | 0.03888 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361846.0 ave 361846 max 361846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361846 Ave neighs/atom = 90.461500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.199615148892, Press = 2.65684379343312 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17516.098 -17516.098 -17657.169 -17657.169 272.91082 272.91082 44146.293 44146.293 131.40769 131.40769 43000 -17513.565 -17513.565 -17656.415 -17656.415 276.35447 276.35447 44143.308 44143.308 461.81253 461.81253 Loop time of 107.546 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.874 hours/ns, 9.298 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.31 | 107.31 | 107.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037963 | 0.037963 | 0.037963 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.17619 | 0.17619 | 0.17619 | 0.0 | 0.16 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361658.0 ave 361658 max 361658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361658 Ave neighs/atom = 90.414500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.229223461064, Press = 1.12462567359528 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17513.565 -17513.565 -17656.415 -17656.415 276.35447 276.35447 44143.308 44143.308 461.81253 461.81253 44000 -17515.669 -17515.669 -17658.64 -17658.64 276.58728 276.58728 44192.429 44192.429 -3297.3643 -3297.3643 Loop time of 106.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.518 hours/ns, 9.410 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.03 | 106.03 | 106.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038766 | 0.038766 | 0.038766 | 0.0 | 0.04 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.17424 | 0.17424 | 0.17424 | 0.0 | 0.16 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361918.0 ave 361918 max 361918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361918 Ave neighs/atom = 90.479500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.229865457339, Press = 1.16643326784079 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.669 -17515.669 -17658.64 -17658.64 276.58728 276.58728 44192.429 44192.429 -3297.3643 -3297.3643 45000 -17513.346 -17513.346 -17655.449 -17655.449 274.90796 274.90796 44171.174 44171.174 -1165.8554 -1165.8554 Loop time of 98.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 0.880 ns/day, 27.284 hours/ns, 10.181 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.983 | 97.983 | 97.983 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1833 | 0.1833 | 0.1833 | 0.0 | 0.19 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360660.0 ave 360660 max 360660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360660 Ave neighs/atom = 90.165000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.270331586903, Press = -0.201608590884691 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17513.346 -17513.346 -17655.449 -17655.449 274.90796 274.90796 44171.174 44171.174 -1165.8554 -1165.8554 46000 -17511.414 -17511.414 -17654.037 -17654.037 275.91272 275.91272 44155.755 44155.755 113.47335 113.47335 Loop time of 99.4905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.636 hours/ns, 10.051 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.26 | 99.26 | 99.26 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16986 | 0.16986 | 0.16986 | 0.0 | 0.17 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361468.0 ave 361468 max 361468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361468 Ave neighs/atom = 90.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.278926917507, Press = 0.986820238920852 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17511.414 -17511.414 -17654.037 -17654.037 275.91272 275.91272 44155.755 44155.755 113.47335 113.47335 47000 -17519.504 -17519.504 -17658.511 -17658.511 268.91831 268.91831 44131.899 44131.899 621.04626 621.04626 Loop time of 99.0785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.872 ns/day, 27.522 hours/ns, 10.093 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.859 | 98.859 | 98.859 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038064 | 0.038064 | 0.038064 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.1627 | 0.1627 | 0.1627 | 0.0 | 0.16 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361574.0 ave 361574 max 361574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361574 Ave neighs/atom = 90.393500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.274628039129, Press = 1.11242886276221 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17519.504 -17519.504 -17658.511 -17658.511 268.91831 268.91831 44131.899 44131.899 621.04626 621.04626 48000 -17512.39 -17512.39 -17654.207 -17654.207 274.35448 274.35448 44127.251 44127.251 2010.557 2010.557 Loop time of 90.9965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.277 hours/ns, 10.989 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.779 | 90.779 | 90.779 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037867 | 0.037867 | 0.037867 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16116 | 0.16116 | 0.16116 | 0.0 | 0.18 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361556.0 ave 361556 max 361556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361556 Ave neighs/atom = 90.389000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.259301495025, Press = 1.28334350001801 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17512.39 -17512.39 -17654.207 -17654.207 274.35448 274.35448 44127.251 44127.251 2010.557 2010.557 49000 -17516.232 -17516.232 -17655.868 -17655.868 270.13533 270.13533 44139.563 44139.563 831.73349 831.73349 Loop time of 87.5015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.987 ns/day, 24.306 hours/ns, 11.428 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.288 | 87.288 | 87.288 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037052 | 0.037052 | 0.037052 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.1577 | 0.1577 | 0.1577 | 0.0 | 0.18 Other | | 0.01824 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362528.0 ave 362528 max 362528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362528 Ave neighs/atom = 90.632000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.236908496783, Press = 1.03783211237525 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17516.232 -17516.232 -17655.868 -17655.868 270.13533 270.13533 44139.563 44139.563 831.73349 831.73349 50000 -17517.717 -17517.717 -17656.46 -17656.46 268.40835 268.40835 44190.476 44190.476 -2765.5049 -2765.5049 Loop time of 85.0699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.631 hours/ns, 11.755 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.862 | 84.862 | 84.862 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036167 | 0.036167 | 0.036167 | 0.0 | 0.04 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.18 Other | | 0.01767 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361710.0 ave 361710 max 361710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361710 Ave neighs/atom = 90.427500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.247568064311, Press = 0.564039426440102 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17517.717 -17517.717 -17656.46 -17656.46 268.40835 268.40835 44190.476 44190.476 -2765.5049 -2765.5049 51000 -17514.462 -17514.462 -17655.311 -17655.311 272.48037 272.48037 44197.619 44197.619 -2969.0636 -2969.0636 Loop time of 83.7044 on 1 procs for 1000 steps with 4000 atoms Performance: 1.032 ns/day, 23.251 hours/ns, 11.947 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.498 | 83.498 | 83.498 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035596 | 0.035596 | 0.035596 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.18 Other | | 0.01758 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360552.0 ave 360552 max 360552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360552 Ave neighs/atom = 90.138000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224850228159, Press = -0.349535761046588 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17514.462 -17514.462 -17655.311 -17655.311 272.48037 272.48037 44197.619 44197.619 -2969.0636 -2969.0636 52000 -17515.328 -17515.328 -17654.375 -17654.375 268.99496 268.99496 44146.024 44146.024 720.88932 720.88932 Loop time of 81.4454 on 1 procs for 1000 steps with 4000 atoms Performance: 1.061 ns/day, 22.624 hours/ns, 12.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.243 | 81.243 | 81.243 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034895 | 0.034895 | 0.034895 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.18 Other | | 0.01724 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360980.0 ave 360980 max 360980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360980 Ave neighs/atom = 90.245000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.22389670915, Press = 0.459765237214212 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17515.328 -17515.328 -17654.375 -17654.375 268.99496 268.99496 44146.024 44146.024 720.88932 720.88932 53000 -17517.463 -17517.463 -17657.268 -17657.268 270.46099 270.46099 44141.935 44141.935 292.35887 292.35887 Loop time of 80.7314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.070 ns/day, 22.425 hours/ns, 12.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.53 | 80.53 | 80.53 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034649 | 0.034649 | 0.034649 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.18 Other | | 0.01703 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362018.0 ave 362018 max 362018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362018 Ave neighs/atom = 90.504500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221323217728, Press = -0.392210542056782 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17517.463 -17517.463 -17657.268 -17657.268 270.46099 270.46099 44141.935 44141.935 292.35887 292.35887 54000 -17518.198 -17518.198 -17657.216 -17657.216 268.93831 268.93831 44116.344 44116.344 2013.6842 2013.6842 Loop time of 80.5282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.369 hours/ns, 12.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.327 | 80.327 | 80.327 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034884 | 0.034884 | 0.034884 | 0.0 | 0.04 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.19 Other | | 0.01712 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361826.0 ave 361826 max 361826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361826 Ave neighs/atom = 90.456500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.221017713135, Press = 0.769361036396533 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17518.198 -17518.198 -17657.216 -17657.216 268.93831 268.93831 44116.344 44116.344 2013.6842 2013.6842 55000 -17515.469 -17515.469 -17655.993 -17655.993 271.8546 271.8546 44149.693 44149.693 -5.4283465 -5.4283465 Loop time of 81.2159 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.560 hours/ns, 12.313 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.012 | 81.012 | 81.012 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035303 | 0.035303 | 0.035303 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.19 Other | | 0.01721 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362398.0 ave 362398 max 362398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362398 Ave neighs/atom = 90.599500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.220263459592, Press = 0.589650926619631 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.469 -17515.469 -17655.993 -17655.993 271.8546 271.8546 44149.693 44149.693 -5.4283465 -5.4283465 56000 -17506.799 -17506.799 -17650.529 -17650.529 278.05512 278.05512 44155.939 44155.939 955.79393 955.79393 Loop time of 82.2989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.095 | 82.095 | 82.095 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034952 | 0.034952 | 0.034952 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15173 | 0.15173 | 0.15173 | 0.0 | 0.18 Other | | 0.0173 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361932.0 ave 361932 max 361932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361932 Ave neighs/atom = 90.483000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.247588056293, Press = 0.665948165460319 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17506.799 -17506.799 -17650.529 -17650.529 278.05512 278.05512 44155.939 44155.939 955.79393 955.79393 57000 -17518.105 -17518.105 -17657.645 -17657.645 269.94843 269.94843 44158.907 44158.907 -866.17787 -866.17787 Loop time of 80.9483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.067 ns/day, 22.486 hours/ns, 12.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.747 | 80.747 | 80.747 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14972 | 0.14972 | 0.14972 | 0.0 | 0.18 Other | | 0.01698 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362736.0 ave 362736 max 362736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362736 Ave neighs/atom = 90.684000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.253485343535, Press = 0.669360484827353 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17518.105 -17518.105 -17657.645 -17657.645 269.94843 269.94843 44158.907 44158.907 -866.17787 -866.17787 58000 -17513.502 -17513.502 -17656.242 -17656.242 276.14083 276.14083 44157.817 44157.817 -379.85915 -379.85915 Loop time of 81.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.672 hours/ns, 12.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.418 | 81.418 | 81.418 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034921 | 0.034921 | 0.034921 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15051 | 0.15051 | 0.15051 | 0.0 | 0.18 Other | | 0.01727 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361452.0 ave 361452 max 361452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361452 Ave neighs/atom = 90.363000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.224708343695, Press = 0.87961045350361 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17513.502 -17513.502 -17656.242 -17656.242 276.14083 276.14083 44157.817 44157.817 -379.85915 -379.85915 59000 -17513.791 -17513.791 -17654.887 -17654.887 272.96076 272.96076 44166.162 44166.162 -720.54181 -720.54181 Loop time of 81.8921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.748 hours/ns, 12.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.688 | 81.688 | 81.688 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035104 | 0.035104 | 0.035104 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.19 Other | | 0.01715 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361138.0 ave 361138 max 361138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361138 Ave neighs/atom = 90.284500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219402744374, Press = 0.338044691035062 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17513.791 -17513.791 -17654.887 -17654.887 272.96076 272.96076 44166.162 44166.162 -720.54181 -720.54181 60000 -17513.947 -17513.947 -17654.995 -17654.995 272.86722 272.86722 44109.31 44109.31 3007.2856 3007.2856 Loop time of 82.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.042 ns/day, 23.022 hours/ns, 12.066 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.675 | 82.675 | 82.675 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035385 | 0.035385 | 0.035385 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15215 | 0.15215 | 0.15215 | 0.0 | 0.18 Other | | 0.01738 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361530.0 ave 361530 max 361530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361530 Ave neighs/atom = 90.382500 Neighbor list builds = 0 Dangerous builds = 0 44151.3734829222 LAMMPS calculation completed