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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 31153.5559995522 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.588 -13554.588 -13620 -13620 253.15 253.15 31153.556 31153.556 2242.6694 2242.6694 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9941 -2232.9941 Loop time of 29.1034 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.084 hours/ns, 34.360 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.938 | 28.938 | 28.938 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 0.11 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.12273 | 0.12273 | 0.12273 | 0.0 | 0.42 Other | | 0.01092 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13487.912 -13487.912 -13559.462 -13559.462 276.90785 276.90785 31307.472 31307.472 -2232.9941 -2232.9941 2000 -13486.418 -13486.418 -13552.492 -13552.492 255.71259 255.71259 31262.84 31262.84 2714.9455 2714.9455 Loop time of 30.6723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.520 hours/ns, 32.603 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.523 | 30.523 | 30.523 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035657 | 0.035657 | 0.035657 | 0.0 | 0.12 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.10282 | 0.10282 | 0.10282 | 0.0 | 0.34 Other | | 0.01086 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2505 2975.2505 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.6007 1881.6007 Loop time of 32.2414 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.016 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.04 | 32.04 | 32.04 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 0.08 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.16529 | 0.16529 | 0.16529 | 0.0 | 0.51 Other | | 0.01081 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.6007 1881.6007 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3194 1163.3194 Loop time of 33.4428 on 1 procs for 1000 steps with 2000 atoms Performance: 2.584 ns/day, 9.290 hours/ns, 29.902 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.259 | 33.259 | 33.259 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086947 | 0.086947 | 0.086947 | 0.0 | 0.26 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.085589 | 0.085589 | 0.085589 | 0.0 | 0.26 Other | | 0.01079 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3194 1163.3194 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.3978 953.3978 Loop time of 31.2749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.687 hours/ns, 31.975 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.114 | 31.114 | 31.114 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.40 Other | | 0.01073 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.445955109757, Press = -18.3822227784819 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.3978 953.3978 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9396 1266.9396 Loop time of 30.3361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.848 ns/day, 8.427 hours/ns, 32.964 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.193 | 30.193 | 30.193 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045595 | 0.045595 | 0.045595 | 0.0 | 0.15 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086861 | 0.086861 | 0.086861 | 0.0 | 0.29 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.641696436861, Press = 18.43542286878 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9396 1266.9396 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65235 268.65235 31293.197 31293.197 751.96948 751.96948 Loop time of 28.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.634 | 30.634 | 30.634 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 0.08 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10812 | 0.10812 | 0.10812 | 0.0 | 0.35 Other | | 0.01077 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.052500587335, Press = -7.72770652649038 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13492.806 -13492.806 -13555.355 -13555.355 242.07303 242.07303 31248.651 31248.651 3088.883 3088.883 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.7964 -1153.7964 Loop time of 29.9029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.889 ns/day, 8.306 hours/ns, 33.442 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.746 | 29.746 | 29.746 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.38 Other | | 0.01904 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.94910604563, Press = -11.0660347462574 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13487.625 -13487.625 -13552.971 -13552.971 252.89753 252.89753 31305.342 31305.342 -1153.7964 -1153.7964 9000 -13491.567 -13491.567 -13556.229 -13556.229 250.2476 250.2476 31277.4 31277.4 699.81983 699.81983 Loop time of 29.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.148 hours/ns, 34.093 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.188 | 29.188 | 29.188 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025604 | 0.025604 | 0.025604 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.37 Other | | 0.01085 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 mi9 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.934082864193, Press = -22.5793080842811 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13444.122 -13444.122 -13533.776 -13533.776 346.97028 346.97028 31309.457 31309.457 2016.0821 2016.0821 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.6114 334.6114 31277.91 31277.91 4191.5862 4191.5862 Loop time of 30.474 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.465 hours/ns, 32.815 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.329 | 30.329 | 30.329 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 0.08 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.36 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.276512497868, Press = 5.08114978892203 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13449.971 -13449.971 -13536.432 -13536.432 334.6114 334.6114 31277.91 31277.91 4191.5862 4191.5862 11000 -13443.974 -13443.974 -13531.875 -13531.875 340.18898 340.18898 31365.876 31365.876 -2619.9953 -2619.9953 Loop time of 30.0707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.873 ns/day, 8.353 hours/ns, 33.255 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 | 29.907 | 29.907 | 29.907 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045537 | 0.045537 | 0.045537 | 0.0 | 0.15 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.36 Other | | 0.01073 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982112788839, Press = 3.30448950257457 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13443.974 -13443.974 -13531.875 -13531.875 340.18898 340.18898 31365.876 31365.876 -2619.9953 -2619.9953 12000 -13447.22 -13447.22 -13531.995 -13531.995 328.08623 328.08623 31356.37 31356.37 -1843.4798 -1843.4798 Loop time of 29.6449 on 1 procs for 1000 steps with 2000 atoms Performance: 2.914 ns/day, 8.235 hours/ns, 33.733 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.435 | 29.435 | 29.435 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045876 | 0.045876 | 0.045876 | 0.0 | 0.15 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 0.52 Other | | 0.01077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.692402110871, Press = -10.1030835470162 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13447.22 -13447.22 -13531.995 -13531.995 328.08623 328.08623 31356.37 31356.37 -1843.4798 -1843.4798 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13855 329.13855 31335.017 31335.017 -302.16085 -302.16085 Loop time of 28.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.332 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.173 | 28.173 | 28.173 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032191 | 0.032191 | 0.032191 | 0.0 | 0.11 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087088 | 0.087088 | 0.087088 | 0.0 | 0.31 Other | | 0.01093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769345861768, Press = -10.777600186883 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13447.615 -13447.615 -13532.661 -13532.661 329.13855 329.13855 31335.017 31335.017 -302.16085 -302.16085 14000 -13440.852 -13440.852 -13528.173 -13528.173 337.94021 337.94021 31319.871 31319.871 1777.1734 1777.1734 Loop time of 27.1536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.182 ns/day, 7.543 hours/ns, 36.828 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.003 | 28.003 | 28.003 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026939 | 0.026939 | 0.026939 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.086999 | 0.086999 | 0.086999 | 0.0 | 0.31 Other | | 0.01077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.747939422101, Press = 1.07130773528856 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13467.511 -13467.511 -13542.977 -13542.977 292.05919 292.05919 31310.924 31310.924 -89.635953 -89.635953 15000 -13467.49 -13467.49 -13543.062 -13543.062 292.47096 292.47096 31294.769 31294.769 1409.5466 1409.5466 Loop time of 27.1469 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.541 hours/ns, 36.837 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 | 26.967 | 26.967 | 26.967 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 0.09 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 0.53 Other | | 0.01093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.708260888978, Press = 1.47057635610037 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13467.49 -13467.49 -13543.062 -13543.062 292.47096 292.47096 31294.769 31294.769 1409.5466 1409.5466 16000 -13466.816 -13466.816 -13542.954 -13542.954 294.66152 294.66152 31293.266 31293.266 1536.7954 1536.7954 Loop time of 27.8449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.103 ns/day, 7.735 hours/ns, 35.913 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.719 | 27.719 | 27.719 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026451 | 0.026451 | 0.026451 | 0.0 | 0.09 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088458 | 0.088458 | 0.088458 | 0.0 | 0.32 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.20504351721, Press = 0.307314376424286 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13446.879 -13446.879 -13532.455 -13532.455 331.18889 331.18889 31357.956 31357.956 -1973.0825 -1973.0825 17000 -13443.497 -13443.497 -13529.319 -13529.319 332.14066 332.14066 31371.987 31371.987 -2806.5995 -2806.5995 Loop time of 27.2376 on 1 procs for 1000 steps with 2000 atoms Performance: 3.172 ns/day, 7.566 hours/ns, 36.714 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 | 27.106 | 27.106 | 27.106 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032847 | 0.032847 | 0.032847 | 0.0 | 0.12 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.088223 | 0.088223 | 0.088223 | 0.0 | 0.32 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943104815798, Press = -6.04784549310935 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13443.497 -13443.497 -13529.319 -13529.319 332.14066 332.14066 31371.987 31371.987 -2806.5995 -2806.5995 18000 -13446.673 -13446.673 -13533.166 -13533.166 334.73643 334.73643 31337.98 31337.98 -502.21131 -502.21131 Loop time of 26.7562 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.374 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 | 26.623 | 26.623 | 26.623 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 0.10 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.088502 | 0.088502 | 0.088502 | 0.0 | 0.33 Other | | 0.01817 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.9835932511, Press = -6.63794760505801 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13485.178 -13485.178 -13551.685 -13551.685 257.38966 257.38966 31303.047 31303.047 -1016.186 -1016.186 19000 -13489.269 -13489.269 -13553.271 -13553.271 247.69544 247.69544 31259.757 31259.757 2523.155 2523.155 Loop time of 26.1436 on 1 procs for 1000 steps with 2000 atoms Performance: 3.305 ns/day, 7.262 hours/ns, 38.250 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.02 | 26.02 | 26.02 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 0.10 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.087055 | 0.087055 | 0.087055 | 0.0 | 0.33 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12256421557, Press = -0.95411701170092 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13489.269 -13489.269 -13553.271 -13553.271 247.69544 247.69544 31259.757 31259.757 2523.155 2523.155 20000 -13486.446 -13486.446 -13551.908 -13551.908 253.34265 253.34265 31324.389 31324.389 -2631.8848 -2631.8848 Loop time of 26.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.458 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.552 | 26.552 | 26.552 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025512 | 0.025512 | 0.025512 | 0.0 | 0.10 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.41 Other | | 0.01078 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216437427641, Press = -4.21427627075298 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13486.446 -13486.446 -13551.908 -13551.908 253.34265 253.34265 31324.389 31324.389 -2631.8848 -2631.8848 21000 -13488.235 -13488.235 -13552.831 -13552.831 249.99132 249.99132 31243.404 31243.404 3846.6069 3846.6069 Loop time of 26.7796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.226 ns/day, 7.439 hours/ns, 37.342 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.654 | 26.654 | 26.654 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025794 | 0.025794 | 0.025794 | 0.0 | 0.10 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.088445 | 0.088445 | 0.088445 | 0.0 | 0.33 Other | | 0.01091 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.155563573809, Press = -3.02730756718958 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13488.235 -13488.235 -13552.831 -13552.831 249.99132 249.99132 31243.404 31243.404 3846.6069 3846.6069 22000 -13486.436 -13486.436 -13553.474 -13553.474 259.44436 259.44436 31315.393 31315.393 -2056.4333 -2056.4333 Loop time of 25.8124 on 1 procs for 1000 steps with 2000 atoms Performance: 3.347 ns/day, 7.170 hours/ns, 38.741 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.688 | 25.688 | 25.688 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 0.10 Output | 2.11e-05 | 2.11e-05 | 2.11e-05 | 0.0 | 0.00 Modify | 0.087966 | 0.087966 | 0.087966 | 0.0 | 0.34 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.055039181082, Press = -0.872921226461799 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13486.436 -13486.436 -13553.474 -13553.474 259.44436 259.44436 31315.393 31315.393 -2056.4333 -2056.4333 23000 -13489.146 -13489.146 -13554.835 -13554.835 254.22198 254.22198 31286.938 31286.938 22.401845 22.401845 Loop time of 25.7325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.861 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 | 25.608 | 25.608 | 25.608 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025435 | 0.025435 | 0.025435 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087952 | 0.087952 | 0.087952 | 0.0 | 0.34 Other | | 0.01098 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057062845253, Press = -3.97026574925661 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13489.146 -13489.146 -13554.835 -13554.835 254.22198 254.22198 31286.938 31286.938 22.401845 22.401845 24000 -13486.679 -13486.679 -13551.014 -13551.014 248.98211 248.98211 31291.22 31291.22 95.482223 95.482223 Loop time of 26.1535 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.265 hours/ns, 38.236 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.008 | 26.008 | 26.008 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045157 | 0.045157 | 0.045157 | 0.0 | 0.17 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.089744 | 0.089744 | 0.089744 | 0.0 | 0.34 Other | | 0.0107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945882111124, Press = -1.31675794627549 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13486.679 -13486.679 -13551.014 -13551.014 248.98211 248.98211 31291.22 31291.22 95.482223 95.482223 25000 -13488.567 -13488.567 -13554.925 -13554.925 256.81374 256.81374 31299.927 31299.927 -941.69313 -941.69313 Loop time of 25.3605 on 1 procs for 1000 steps with 2000 atoms Performance: 3.407 ns/day, 7.045 hours/ns, 39.431 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.23 | 25.23 | 25.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025468 | 0.025468 | 0.025468 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.094058 | 0.094058 | 0.094058 | 0.0 | 0.37 Other | | 0.01096 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934417689926, Press = -0.283623512850658 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13446.054 -13446.054 -13532.278 -13532.278 333.69324 333.69324 31315.382 31315.382 1669.6045 1669.6045 26000 -13444.751 -13444.751 -13531.526 -13531.526 335.82626 335.82626 31354.621 31354.621 -1569.4969 -1569.4969 Loop time of 26.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.263 hours/ns, 38.246 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.012 | 26.012 | 26.012 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025091 | 0.025091 | 0.025091 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.098052 | 0.098052 | 0.098052 | 0.0 | 0.38 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127974.0 ave 127974 max 127974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127974 Ave neighs/atom = 63.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.075975325296, Press = -1.65690003873883 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13444.751 -13444.751 -13531.526 -13531.526 335.82626 335.82626 31354.621 31354.621 -1569.4969 -1569.4969 27000 -13443.423 -13443.423 -13529.864 -13529.864 334.53396 334.53396 31351.259 31351.259 -998.04495 -998.04495 Loop time of 24.4948 on 1 procs for 1000 steps with 2000 atoms Performance: 3.527 ns/day, 6.804 hours/ns, 40.825 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.35 | 24.35 | 24.35 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 0.10 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.45 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.101333906557, Press = -3.81659117288231 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13443.423 -13443.423 -13529.864 -13529.864 334.53396 334.53396 31351.259 31351.259 -998.04495 -998.04495 28000 -13447.427 -13447.427 -13533.763 -13533.763 334.12862 334.12862 31331.438 31331.438 124.57115 124.57115 Loop time of 24.6383 on 1 procs for 1000 steps with 2000 atoms Performance: 3.507 ns/day, 6.844 hours/ns, 40.587 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.513 | 24.513 | 24.513 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 0.10 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.088728 | 0.088728 | 0.088728 | 0.0 | 0.36 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127970.0 ave 127970 max 127970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127970 Ave neighs/atom = 63.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981289444697, Press = -3.26023061736598 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13447.427 -13447.427 -13533.763 -13533.763 334.12862 334.12862 31331.438 31331.438 124.57115 124.57115 29000 -13445.522 -13445.522 -13530.152 -13530.152 327.52605 327.52605 31328.372 31328.372 682.75748 682.75748 Loop time of 24.1596 on 1 procs for 1000 steps with 2000 atoms Performance: 3.576 ns/day, 6.711 hours/ns, 41.391 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.035 | 24.035 | 24.035 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.08841 | 0.08841 | 0.08841 | 0.0 | 0.37 Other | | 0.01125 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127976.0 ave 127976 max 127976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127976 Ave neighs/atom = 63.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934923980142, Press = -2.54819836164924 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13445.522 -13445.522 -13530.152 -13530.152 327.52605 327.52605 31328.372 31328.372 682.75748 682.75748 30000 -13444.679 -13444.679 -13528.845 -13528.845 325.72915 325.72915 31329.346 31329.346 906.22271 906.22271 Loop time of 24.1122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.473 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.988 | 23.988 | 23.988 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025222 | 0.025222 | 0.025222 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.087743 | 0.087743 | 0.087743 | 0.0 | 0.36 Other | | 0.01091 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.920428489339, Press = -2.25278287553699 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13444.679 -13444.679 -13528.845 -13528.845 325.72915 325.72915 31329.346 31329.346 906.22271 906.22271 31000 -13444.802 -13444.802 -13531.431 -13531.431 335.26256 335.26256 31334.692 31334.692 184.78971 184.78971 Loop time of 24.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.136 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.791 | 24.791 | 24.791 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025276 | 0.025276 | 0.025276 | 0.0 | 0.10 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.088112 | 0.088112 | 0.088112 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.001577591199, Press = -2.79003320138962 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13444.802 -13444.802 -13531.431 -13531.431 335.26256 335.26256 31334.692 31334.692 184.78971 184.78971 32000 -13444.741 -13444.741 -13531.398 -13531.398 335.37418 335.37418 31333.672 31333.672 168.24631 168.24631 Loop time of 24.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.599 ns/day, 6.668 hours/ns, 41.661 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.881 | 23.881 | 23.881 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024885 | 0.024885 | 0.024885 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.08689 | 0.08689 | 0.08689 | 0.0 | 0.36 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: ve 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92869599095, Press = -0.643465032880676 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13468.058 -13468.058 -13544.665 -13544.665 296.47964 296.47964 31268.574 31268.574 3331.2403 3331.2403 33000 -13465.228 -13465.228 -13542.128 -13542.128 297.61151 297.61151 31336.94 31336.94 -2109.2475 -2109.2475 Loop time of 24.9607 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.934 hours/ns, 40.063 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.835 | 24.835 | 24.835 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.10 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.08866 | 0.08866 | 0.08866 | 0.0 | 0.36 Other | | 0.01095 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942857460335, Press = -1.69189937214008 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13465.228 -13465.228 -13542.128 -13542.128 297.61151 297.61151 31336.94 31336.94 -2109.2475 -2109.2475 34000 -13469.271 -13469.271 -13543.588 -13543.588 287.61675 287.61675 31336.126 31336.126 -2242.4883 -2242.4883 Loop time of 25.4414 on 1 procs for 1000 steps with 2000 atoms Performance: 3.396 ns/day, 7.067 hours/ns, 39.306 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.294 | 25.294 | 25.294 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048182 | 0.048182 | 0.048182 | 0.0 | 0.19 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087988 | 0.087988 | 0.087988 | 0.0 | 0.35 Other | | 0.01075 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950269319809, Press = 1.20688693548148 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13469.271 -13469.271 -13543.588 -13543.588 287.61675 287.61675 31336.126 31336.126 -2242.4883 -2242.4883 35000 -13466.388 -13466.388 -13540.748 -13540.748 287.78127 287.78127 31294.95 31294.95 1489.0957 1489.0957 Loop time of 24.8255 on 1 procs for 1000 steps with 2000 atoms Performance: 3.480 ns/day, 6.896 hours/ns, 40.281 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.702 | 24.702 | 24.702 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.087832 | 0.087832 | 0.087832 | 0.0 | 0.35 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863892051608, Press = 1.93215316226167 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13466.388 -13466.388 -13540.748 -13540.748 287.78127 287.78127 31294.95 31294.95 1489.0957 1489.0957 36000 -13469.474 -13469.474 -13544.59 -13544.59 290.71004 290.71004 31286.672 31286.672 1767.6674 1767.6674 Loop time of 25.2072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.428 ns/day, 7.002 hours/ns, 39.671 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.08 | 25.08 | 25.08 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025409 | 0.025409 | 0.025409 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.087916 | 0.087916 | 0.087916 | 0.0 | 0.35 Other | | 0.01392 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857310282867, Press = 0.0529803924508194 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13469.474 -13469.474 -13544.59 -13544.59 290.71004 290.71004 31286.672 31286.672 1767.6674 1767.6674 37000 -13465.376 -13465.376 -13541.605 -13541.605 295.01543 295.01543 31329.071 31329.071 -1405.5495 -1405.5495 Loop time of 25.2292 on 1 procs for 1000 steps with 2000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.637 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.085 | 25.085 | 25.085 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045618 | 0.045618 | 0.045618 | 0.0 | 0.18 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.087562 | 0.087562 | 0.087562 | 0.0 | 0.35 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776702425133, Press = -1.00419667474429 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13465.376 -13465.376 -13541.605 -13541.605 295.01543 295.01543 31329.071 31329.071 -1405.5495 -1405.5495 38000 -13467.618 -13467.618 -13543.275 -13543.275 292.79992 292.79992 31368.379 31368.379 -4935.7766 -4935.7766 Loop time of 24.2094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.306 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.085 | 24.085 | 24.085 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025193 | 0.025193 | 0.025193 | 0.0 | 0.10 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.088716 | 0.088716 | 0.088716 | 0.0 | 0.37 Other | | 0.01087 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761426141173, Press = 1.4090516182749 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13467.618 -13467.618 -13543.275 -13543.275 292.79992 292.79992 31368.379 31368.379 -4935.7766 -4935.7766 39000 -13465.511 -13465.511 -13542.208 -13542.208 296.82403 296.82403 31294.383 31294.383 1452.782 1452.782 Loop time of 24.7753 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.882 hours/ns, 40.363 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.631 | 24.631 | 24.631 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025732 | 0.025732 | 0.025732 | 0.0 | 0.10 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.10776 | 0.10776 | 0.10776 | 0.0 | 0.43 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.707945021049, Press = 2.27901954510044 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13465.511 -13465.511 -13542.208 -13542.208 296.82403 296.82403 31294.383 31294.383 1452.782 1452.782 40000 -13469.763 -13469.763 -13545.546 -13545.546 293.29038 293.29038 31291.11 31291.11 1294.4925 1294.4925 Loop time of 25.0492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.921 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.926 | 24.926 | 24.926 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025458 | 0.025458 | 0.025458 | 0.0 | 0.10 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.087269 | 0.087269 | 0.087269 | 0.0 | 0.35 Other | | 0.01078 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69915316719, Press = 0.0281033047312011 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13469.763 -13469.763 -13545.546 -13545.546 293.29038 293.29038 31291.11 31291.11 1294.4925 1294.4925 41000 -13465.771 -13465.771 -13541.426 -13541.426 292.79341 292.79341 31323.653 31323.653 -836.27662 -836.27662 Loop time of 25.3664 on 1 procs for 1000 steps with 2000 atoms Performance: 3.406 ns/day, 7.046 hours/ns, 39.422 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.234 | 25.234 | 25.234 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025682 | 0.025682 | 0.025682 | 0.0 | 0.10 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.087651 | 0.087651 | 0.087651 | 0.0 | 0.35 Other | | 0.01933 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.649356398858, Press = -0.358816585738227 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13465.771 -13465.771 -13541.426 -13541.426 292.79341 292.79341 31323.653 31323.653 -836.27662 -836.27662 42000 -13469.46 -13469.46 -13543.846 -13543.846 287.8845 287.8845 31332.463 31332.463 -2167.8515 -2167.8515 Loop time of 24.8418 on 1 procs for 1000 steps with 2000 atoms Performance: 3.478 ns/day, 6.900 hours/ns, 40.255 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.717 | 24.717 | 24.717 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025571 | 0.025571 | 0.025571 | 0.0 | 0.10 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.088243 | 0.088243 | 0.088243 | 0.0 | 0.36 Other | | 0.01088 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.609098700332, Press = 0.808424401684953 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13469.46 -13469.46 -13543.846 -13543.846 287.8845 287.8845 31332.463 31332.463 -2167.8515 -2167.8515 43000 -13467.611 -13467.611 -13542.054 -13542.054 288.10042 288.10042 31288.546 31288.546 1925.1835 1925.1835 Loop time of 24.344 on 1 procs for 1000 steps with 2000 atoms Performance: 3.549 ns/day, 6.762 hours/ns, 41.078 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.221 | 24.221 | 24.221 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025226 | 0.025226 | 0.025226 | 0.0 | 0.10 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.087287 | 0.087287 | 0.087287 | 0.0 | 0.36 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.651062827783, Press = 1.9017587984277 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13467.611 -13467.611 -13542.054 -13542.054 288.10042 288.10042 31288.546 31288.546 1925.1835 1925.1835 44000 -13466.797 -13466.797 -13543.009 -13543.009 294.94844 294.94844 31259.291 31259.291 4449.6229 4449.6229 Loop time of 24.2144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.568 ns/day, 6.726 hours/ns, 41.298 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.091 | 24.091 | 24.091 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.11 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.087211 | 0.087211 | 0.087211 | 0.0 | 0.36 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.639077195611, Press = -0.555481177886729 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13466.797 -13466.797 -13543.009 -13543.009 294.94844 294.94844 31259.291 31259.291 4449.6229 4449.6229 45000 -13469.245 -13469.245 -13543.008 -13543.008 285.47387 285.47387 31329.385 31329.385 -1466.4081 -1466.4081 Loop time of 24.2155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.568 ns/day, 6.727 hours/ns, 41.296 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.092 | 24.092 | 24.092 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.10 Output | 2.67e-05 | 2.67e-05 | 2.67e-05 | 0.0 | 0.00 Modify | 0.087208 | 0.087208 | 0.087208 | 0.0 | 0.36 Other | | 0.0106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.678172953974, Press = -0.72227020431093 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13469.245 -13469.245 -13543.008 -13543.008 285.47387 285.47387 31329.385 31329.385 -1466.4081 -1466.4081 46000 -13465.126 -13465.126 -13541.316 -13541.316 294.86431 294.86431 31338.229 31338.229 -1928.5423 -1928.5423 Loop time of 23.0898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.742 ns/day, 6.414 hours/ns, 43.309 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024742 | 0.024742 | 0.024742 | 0.0 | 0.11 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.085673 | 0.085673 | 0.085673 | 0.0 | 0.37 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.673363062665, Press = 0.991285161896833 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13465.126 -13465.126 -13541.316 -13541.316 294.86431 294.86431 31338.229 31338.229 -1928.5423 -1928.5423 47000 -13470.997 -13470.997 -13544.39 -13544.39 284.03811 284.03811 31298.348 31298.348 1071.8567 1071.8567 Loop time of 23.3136 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.893 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.193 | 23.193 | 23.193 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024788 | 0.024788 | 0.024788 | 0.0 | 0.11 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.08554 | 0.08554 | 0.08554 | 0.0 | 0.37 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636169232229, Press = 1.29412973619186 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13470.997 -13470.997 -13544.39 -13544.39 284.03811 284.03811 31298.348 31298.348 1071.8567 1071.8567 48000 -13466.893 -13466.893 -13542.421 -13542.421 292.30374 292.30374 31286.605 31286.605 2268.8247 2268.8247 Loop time of 23.3014 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.473 hours/ns, 42.916 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 | 23.179 | 23.179 | 23.179 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025158 | 0.025158 | 0.025158 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086389 | 0.086389 | 0.086389 | 0.0 | 0.37 Other | | 0.01063 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.623088567158, Press = 0.189761754774437 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13466.893 -13466.893 -13542.421 -13542.421 292.30374 292.30374 31286.605 31286.605 2268.8247 2268.8247 49000 -13467.798 -13467.798 -13542.653 -13542.653 289.69618 289.69618 31342.545 31342.545 -2492.3472 -2492.3472 Loop time of 23.1883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.726 ns/day, 6.441 hours/ns, 43.125 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 | 23.067 | 23.067 | 23.067 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024927 | 0.024927 | 0.024927 | 0.0 | 0.11 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085824 | 0.085824 | 0.085824 | 0.0 | 0.37 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.580029512439, Press = -1.11252940242337 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13467.798 -13467.798 -13542.653 -13542.653 289.69618 289.69618 31342.545 31342.545 -2492.3472 -2492.3472 50000 -13468.079 -13468.079 -13542.789 -13542.789 289.13301 289.13301 31354.355 31354.355 -3544.6267 -3544.6267 Loop time of 23.2883 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.469 hours/ns, 42.940 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.166 | 23.166 | 23.166 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 0.11 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.0863 | 0.0863 | 0.0863 | 0.0 | 0.37 Other | | 0.0106 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.563272738349, Press = 1.14037771848951 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13468.079 -13468.079 -13542.789 -13542.789 289.13301 289.13301 31354.355 31354.355 -3544.6267 -3544.6267 51000 -13464.045 -13464.045 -13540.735 -13540.735 296.79962 296.79962 31303.356 31303.356 1109.46 1109.46 Loop time of 23.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 3.720 ns/day, 6.451 hours/ns, 43.061 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 | 23.102 | 23.102 | 23.102 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025074 | 0.025074 | 0.025074 | 0.0 | 0.11 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.085821 | 0.085821 | 0.085821 | 0.0 | 0.37 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.550871928676, Press = 1.19856937553887 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13464.045 -13464.045 -13540.735 -13540.735 296.79962 296.79962 31303.356 31303.356 1109.46 1109.46 52000 -13468.439 -13468.439 -13543.596 -13543.596 290.86638 290.86638 31296.522 31296.522 1364.1609 1364.1609 Loop time of 23.6524 on 1 procs for 1000 steps with 2000 atoms Performance: 3.653 ns/day, 6.570 hours/ns, 42.279 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 | 23.529 | 23.529 | 23.529 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025414 | 0.025414 | 0.025414 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.086897 | 0.086897 | 0.086897 | 0.0 | 0.37 Other | | 0.01066 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.59153701344, Press = 0.458097481633435 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13468.439 -13468.439 -13543.596 -13543.596 290.86638 290.86638 31296.522 31296.522 1364.1609 1364.1609 53000 -13464.154 -13464.154 -13541.84 -13541.84 300.65127 300.65127 31328.673 31328.673 -1041.2669 -1041.2669 Loop time of 23.4985 on 1 procs for 1000 steps with 2000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.556 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 | 23.376 | 23.376 | 23.376 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025435 | 0.025435 | 0.025435 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.086563 | 0.086563 | 0.086563 | 0.0 | 0.37 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.639157589745, Press = 0.0826333215524436 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13464.154 -13464.154 -13541.84 -13541.84 300.65127 300.65127 31328.673 31328.673 -1041.2669 -1041.2669 54000 -13466.882 -13466.882 -13542.355 -13542.355 292.08883 292.08883 31329.721 31329.721 -1439.1989 -1439.1989 Loop time of 23.6818 on 1 procs for 1000 steps with 2000 atoms Performance: 3.648 ns/day, 6.578 hours/ns, 42.227 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 | 23.559 | 23.559 | 23.559 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025233 | 0.025233 | 0.025233 | 0.0 | 0.11 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.086516 | 0.086516 | 0.086516 | 0.0 | 0.37 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.614383625349, Press = 1.4749340901989 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13466.882 -13466.882 -13542.355 -13542.355 292.08883 292.08883 31329.721 31329.721 -1439.1989 -1439.1989 55000 -13467.386 -13467.386 -13543.47 -13543.47 294.45419 294.45419 31260.844 31260.844 4351.6841 4351.6841 Loop time of 23.3992 on 1 procs for 1000 steps with 2000 atoms Performance: 3.692 ns/day, 6.500 hours/ns, 42.737 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 | 23.276 | 23.276 | 23.276 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 0.11 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.087176 | 0.087176 | 0.087176 | 0.0 | 0.37 Other | | 0.0107 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.601694882094, Press = 1.28579082667277 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13467.386 -13467.386 -13543.47 -13543.47 294.45419 294.45419 31260.844 31260.844 4351.6841 4351.6841 56000 -13465.245 -13465.245 -13543.459 -13543.459 302.69915 302.69915 31303.225 31303.225 840.82294 840.82294 Loop time of 22.5398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.833 ns/day, 6.261 hours/ns, 44.366 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.42 | 22.42 | 22.42 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024588 | 0.024588 | 0.024588 | 0.0 | 0.11 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.084673 | 0.084673 | 0.084673 | 0.0 | 0.38 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.610163128145, Press = -0.21815043249575 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13465.245 -13465.245 -13543.459 -13543.459 302.69915 302.69915 31303.225 31303.225 840.82294 840.82294 57000 -13468.123 -13468.123 -13541.528 -13541.528 284.0837 284.0837 31329.511 31329.511 -1313.2083 -1313.2083 Loop time of 22.3074 on 1 procs for 1000 steps with 2000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.828 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 0.11 Output | 2.2e-05 | 2.2e-05 | 2.2e-05 | 0.0 | 0.00 Modify | 0.08455 | 0.08455 | 0.08455 | 0.0 | 0.38 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.672666193856, Press = 0.206984931957414 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13468.123 -13468.123 -13541.528 -13541.528 284.0837 284.0837 31329.511 31329.511 -1313.2083 -1313.2083 58000 -13465.61 -13465.61 -13541.992 -13541.992 295.60738 295.60738 31326.427 31326.427 -866.6849 -866.6849 Loop time of 22.4726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.499 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 | 22.353 | 22.353 | 22.353 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 0.11 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.084648 | 0.084648 | 0.084648 | 0.0 | 0.38 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.69061861856, Press = 1.11140578791499 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13465.61 -13465.61 -13541.992 -13541.992 295.60738 295.60738 31326.427 31326.427 -866.6849 -866.6849 59000 -13469.966 -13469.966 -13544.778 -13544.778 289.53074 289.53074 31287.69 31287.69 1836.5258 1836.5258 Loop time of 22.4845 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.246 hours/ns, 44.475 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 | 22.365 | 22.365 | 22.365 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024567 | 0.024567 | 0.024567 | 0.0 | 0.11 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.084675 | 0.084675 | 0.084675 | 0.0 | 0.38 Other | | 0.01054 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.664186596515, Press = 0.961280695189526 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13469.966 -13469.966 -13544.778 -13544.778 289.53074 289.53074 31287.69 31287.69 1836.5258 1836.5258 60000 -13464.574 -13464.574 -13541.952 -13541.952 299.45996 299.45996 31301.131 31301.131 1195.8688 1195.8688 Loop time of 22.4466 on 1 procs for 1000 steps with 2000 atoms Performance: 3.849 ns/day, 6.235 hours/ns, 44.550 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.327 | 22.327 | 22.327 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024479 | 0.024479 | 0.024479 | 0.0 | 0.11 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.084752 | 0.084752 | 0.084752 | 0.0 | 0.38 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.659029216296, Press = -0.769625577633491 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13464.574 -13464.574 -13541.952 -13541.952 299.45996 299.45996 31301.131 31301.131 1195.8688 1195.8688 61000 -13467.686 -13467.686 -13543.76 -13543.76 294.41432 294.41432 31358.418 31358.418 -3934.042 -3934.042 Loop time of 22.0689 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.313 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.951 | 21.951 | 21.951 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 0.11 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.083599 | 0.083599 | 0.083599 | 0.0 | 0.38 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.704819681708, Press = -0.13192919947357 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13467.686 -13467.686 -13543.76 -13543.76 294.41432 294.41432 31358.418 31358.418 -3934.042 -3934.042 62000 -13464.311 -13464.311 -13541.593 -13541.593 299.09145 299.09145 31319.319 31319.319 -231.11583 -231.11583 Loop time of 22.8893 on 1 procs for 1000 steps with 2000 atoms Performance: 3.775 ns/day, 6.358 hours/ns, 43.689 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 | 22.769 | 22.769 | 22.769 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 0.11 Output | 2.13e-05 | 2.13e-05 | 2.13e-05 | 0.0 | 0.00 Modify | 0.085462 | 0.085462 | 0.085462 | 0.0 | 0.37 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734821156163, Press = 0.916798795203753 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13464.311 -13464.311 -13541.593 -13541.593 299.09145 299.09145 31319.319 31319.319 -231.11583 -231.11583 63000 -13467.613 -13467.613 -13543.884 -13543.884 295.17649 295.17649 31302.315 31302.315 871.96436 871.96436 Loop time of 22.814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.833 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.694 | 22.694 | 22.694 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.084983 | 0.084983 | 0.084983 | 0.0 | 0.37 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735691682533, Press = 0.550068732971464 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13467.613 -13467.613 -13543.884 -13543.884 295.17649 295.17649 31302.315 31302.315 871.96436 871.96436 64000 -13466.918 -13466.918 -13541.796 -13541.796 289.78376 289.78376 31321.556 31321.556 -675.356 -675.356 Loop time of 22.9098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.364 hours/ns, 43.649 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.788 | 22.788 | 22.788 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 0.11 Output | 2.17e-05 | 2.17e-05 | 2.17e-05 | 0.0 | 0.00 Modify | 0.086188 | 0.086188 | 0.086188 | 0.0 | 0.38 Other | | 0.01056 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734297695959, Press = -0.0401443607773688 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13466.918 -13466.918 -13541.796 -13541.796 289.78376 289.78376 31321.556 31321.556 -675.356 -675.356 65000 -13465.405 -13465.405 -13539.818 -13539.818 287.98413 287.98413 31343.229 31343.229 -2208.4247 -2208.4247 Loop time of 22.7687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.795 ns/day, 6.325 hours/ns, 43.920 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 | 22.648 | 22.648 | 22.648 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 0.11 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.085567 | 0.085567 | 0.085567 | 0.0 | 0.38 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.737788767665, Press = 0.781643529880877 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13465.405 -13465.405 -13539.818 -13539.818 287.98413 287.98413 31343.229 31343.229 -2208.4247 -2208.4247 66000 -13464.117 -13464.117 -13541.826 -13541.826 300.74196 300.74196 31295.067 31295.067 1569.6558 1569.6558 Loop time of 22.64 on 1 procs for 1000 steps with 2000 atoms Performance: 3.816 ns/day, 6.289 hours/ns, 44.170 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 | 22.52 | 22.52 | 22.52 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024526 | 0.024526 | 0.024526 | 0.0 | 0.11 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.084915 | 0.084915 | 0.084915 | 0.0 | 0.38 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735837076386, Press = 1.57677587235555 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13464.117 -13464.117 -13541.826 -13541.826 300.74196 300.74196 31295.067 31295.067 1569.6558 1569.6558 67000 -13467.334 -13467.334 -13544.312 -13544.312 297.9131 297.9131 31284.85 31284.85 2030.3964 2030.3964 Loop time of 22.6198 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.209 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.11 Output | 5.72e-05 | 5.72e-05 | 5.72e-05 | 0.0 | 0.00 Modify | 0.084565 | 0.084565 | 0.084565 | 0.0 | 0.37 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782075285459, Press = 0.0763455600456312 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13467.334 -13467.334 -13544.312 -13544.312 297.9131 297.9131 31284.85 31284.85 2030.3964 2030.3964 68000 -13465.173 -13465.173 -13538.116 -13538.116 282.29723 282.29723 31326.353 31326.353 -683.6221 -683.6221 Loop time of 22.7785 on 1 procs for 1000 steps with 2000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.901 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 | 22.658 | 22.658 | 22.658 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024521 | 0.024521 | 0.024521 | 0.0 | 0.11 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.085076 | 0.085076 | 0.085076 | 0.0 | 0.37 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810070413973, Press = -0.115737379626001 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13465.173 -13465.173 -13538.116 -13538.116 282.29723 282.29723 31326.353 31326.353 -683.6221 -683.6221 69000 -13468.681 -13468.681 -13542.472 -13542.472 285.57937 285.57937 31332.148 31332.148 -1711.8561 -1711.8561 Loop time of 22.2652 on 1 procs for 1000 steps with 2000 atoms Performance: 3.880 ns/day, 6.185 hours/ns, 44.913 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 | 22.147 | 22.147 | 22.147 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024274 | 0.024274 | 0.024274 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.084078 | 0.084078 | 0.084078 | 0.0 | 0.38 Other | | 0.01022 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819263555432, Press = 0.686332333229649 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13468.681 -13468.681 -13542.472 -13542.472 285.57937 285.57937 31332.148 31332.148 -1711.8561 -1711.8561 70000 -13464.828 -13464.828 -13540.937 -13540.937 294.54958 294.54958 31297.364 31297.364 1391.6082 1391.6082 Loop time of 22.1138 on 1 procs for 1000 steps with 2000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.221 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.995 | 21.995 | 21.995 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024419 | 0.024419 | 0.024419 | 0.0 | 0.11 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.083809 | 0.083809 | 0.083809 | 0.0 | 0.38 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802593453078, Press = 0.901669671536674 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13464.828 -13464.828 -13540.937 -13540.937 294.54958 294.54958 31297.364 31297.364 1391.6082 1391.6082 71000 -13466.35 -13466.35 -13542.494 -13542.494 294.6865 294.6865 31274.036 31274.036 3111.0625 3111.0625 Loop time of 22.2246 on 1 procs for 1000 steps with 2000 atoms Performance: 3.888 ns/day, 6.174 hours/ns, 44.995 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 | 22.106 | 22.106 | 22.106 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024403 | 0.024403 | 0.024403 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.084282 | 0.084282 | 0.084282 | 0.0 | 0.38 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807160689635, Press = -0.203482278132255 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13466.35 -13466.35 -13542.494 -13542.494 294.6865 294.6865 31274.036 31274.036 3111.0625 3111.0625 72000 -13464.109 -13464.109 -13539.251 -13539.251 290.80538 290.80538 31348.88 31348.88 -2614.9705 -2614.9705 Loop time of 23.1628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.730 ns/day, 6.434 hours/ns, 43.173 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.039 | 23.039 | 23.039 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024883 | 0.024883 | 0.024883 | 0.0 | 0.11 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.08774 | 0.08774 | 0.08774 | 0.0 | 0.38 Other | | 0.01066 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853439266359, Press = -0.589057366362159 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13464.109 -13464.109 -13539.251 -13539.251 290.80538 290.80538 31348.88 31348.88 -2614.9705 -2614.9705 73000 -13466.877 -13466.877 -13541.763 -13541.763 289.81556 289.81556 31328.032 31328.032 -1286.9885 -1286.9885 Loop time of 22.2279 on 1 procs for 1000 steps with 2000 atoms Performance: 3.887 ns/day, 6.174 hours/ns, 44.988 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 | 22.109 | 22.109 | 22.109 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024249 | 0.024249 | 0.024249 | 0.0 | 0.11 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.083921 | 0.083921 | 0.083921 | 0.0 | 0.38 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85237532345, Press = 0.771658334903049 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13466.877 -13466.877 -13541.763 -13541.763 289.81556 289.81556 31328.032 31328.032 -1286.9885 -1286.9885 74000 -13464.852 -13464.852 -13541.017 -13541.017 294.76618 294.76618 31307.683 31307.683 658.74589 658.74589 Loop time of 22.4819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.843 ns/day, 6.245 hours/ns, 44.480 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 | 22.362 | 22.362 | 22.362 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024559 | 0.024559 | 0.024559 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.084826 | 0.084826 | 0.084826 | 0.0 | 0.38 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856091312242, Press = 0.703687679219347 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13464.852 -13464.852 -13541.017 -13541.017 294.76618 294.76618 31307.683 31307.683 658.74589 658.74589 75000 -13469.215 -13469.215 -13543.728 -13543.728 288.37251 288.37251 31304.92 31304.92 400.64938 400.64938 Loop time of 22.7722 on 1 procs for 1000 steps with 2000 atoms Performance: 3.794 ns/day, 6.326 hours/ns, 43.913 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 | 22.652 | 22.652 | 22.652 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 0.11 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085238 | 0.085238 | 0.085238 | 0.0 | 0.37 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.853780926752, Press = 0.150331817238808 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13469.215 -13469.215 -13543.728 -13543.728 288.37251 288.37251 31304.92 31304.92 400.64938 400.64938 76000 -13466.576 -13466.576 -13539.986 -13539.986 284.10361 284.10361 31350.392 31350.392 -2879.3835 -2879.3835 Loop time of 22.5642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.829 ns/day, 6.268 hours/ns, 44.318 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 | 22.443 | 22.443 | 22.443 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 0.11 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.085766 | 0.085766 | 0.085766 | 0.0 | 0.38 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844465288907, Press = 0.118545237852783 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13466.576 -13466.576 -13539.986 -13539.986 284.10361 284.10361 31350.392 31350.392 -2879.3835 -2879.3835 77000 -13465.5 -13465.5 -13542.121 -13542.121 296.53248 296.53248 31326.565 31326.565 -1225.8084 -1225.8084 Loop time of 22.616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.282 hours/ns, 44.217 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 | 22.496 | 22.496 | 22.496 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02451 | 0.02451 | 0.02451 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.084864 | 0.084864 | 0.084864 | 0.0 | 0.38 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88473895338, Press = 1.41301378903519 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13465.5 -13465.5 -13542.121 -13542.121 296.53248 296.53248 31326.565 31326.565 -1225.8084 -1225.8084 78000 -13464.237 -13464.237 -13541.742 -13541.742 299.94985 299.94985 31281.688 31281.688 2522.3732 2522.3732 Loop time of 22.7558 on 1 procs for 1000 steps with 2000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.945 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.636 | 22.636 | 22.636 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 0.11 Output | 2.05e-05 | 2.05e-05 | 2.05e-05 | 0.0 | 0.00 Modify | 0.085007 | 0.085007 | 0.085007 | 0.0 | 0.37 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896896826227, Press = 0.759620792882822 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13464.237 -13464.237 -13541.742 -13541.742 299.94985 299.94985 31281.688 31281.688 2522.3732 2522.3732 79000 -13467.002 -13467.002 -13542.063 -13542.063 290.49622 290.49622 31303.901 31303.901 664.22065 664.22065 Loop time of 22.6017 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.244 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 | 22.482 | 22.482 | 22.482 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024555 | 0.024555 | 0.024555 | 0.0 | 0.11 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08461 | 0.08461 | 0.08461 | 0.0 | 0.37 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894346973211, Press = -0.168487292287199 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13467.002 -13467.002 -13542.063 -13542.063 290.49622 290.49622 31303.901 31303.901 664.22065 664.22065 80000 -13463.788 -13463.788 -13541.552 -13541.552 300.95498 300.95498 31341.401 31341.401 -2269.244 -2269.244 Loop time of 22.5017 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.250 hours/ns, 44.441 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.382 | 22.382 | 22.382 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 0.11 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.085032 | 0.085032 | 0.085032 | 0.0 | 0.38 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915843956292, Press = 0.0881741320906363 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13463.788 -13463.788 -13541.552 -13541.552 300.95498 300.95498 31341.401 31341.401 -2269.244 -2269.244 81000 -13466.769 -13466.769 -13541.686 -13541.686 289.93742 289.93742 31321.641 31321.641 -768.82271 -768.82271 Loop time of 22.6927 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.067 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.571 | 22.571 | 22.571 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024565 | 0.024565 | 0.024565 | 0.0 | 0.11 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.086389 | 0.086389 | 0.086389 | 0.0 | 0.38 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952590691955, Press = 0.963123967502214 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13466.769 -13466.769 -13541.686 -13541.686 289.93742 289.93742 31321.641 31321.641 -768.82271 -768.82271 82000 -13464.525 -13464.525 -13542.151 -13542.151 300.42018 300.42018 31273.089 31273.089 3348.7991 3348.7991 Loop time of 22.3946 on 1 procs for 1000 steps with 2000 atoms Performance: 3.858 ns/day, 6.221 hours/ns, 44.654 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 | 22.273 | 22.273 | 22.273 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024438 | 0.024438 | 0.024438 | 0.0 | 0.11 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.087143 | 0.087143 | 0.087143 | 0.0 | 0.39 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956535903967, Press = 0.813129526700093 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13464.525 -13464.525 -13542.151 -13542.151 300.42018 300.42018 31273.089 31273.089 3348.7991 3348.7991 83000 -13469.634 -13469.634 -13543.793 -13543.793 287.00468 287.00468 31279.046 31279.046 2470.7555 2470.7555 Loop time of 22.543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.833 ns/day, 6.262 hours/ns, 44.360 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 | 22.423 | 22.423 | 22.423 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 0.11 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.085124 | 0.085124 | 0.085124 | 0.0 | 0.38 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.942540775209, Press = -0.569873083745455 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13469.634 -13469.634 -13543.793 -13543.793 287.00468 287.00468 31279.046 31279.046 2470.7555 2470.7555 84000 -13466.454 -13466.454 -13540.239 -13540.239 285.55747 285.55747 31332.706 31332.706 -1566.9336 -1566.9336 Loop time of 22.7114 on 1 procs for 1000 steps with 2000 atoms Performance: 3.804 ns/day, 6.309 hours/ns, 44.031 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.592 | 22.592 | 22.592 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02442 | 0.02442 | 0.02442 | 0.0 | 0.11 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.084894 | 0.084894 | 0.084894 | 0.0 | 0.37 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937643607455, Press = 0.226546739683429 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13466.454 -13466.454 -13540.239 -13540.239 285.55747 285.55747 31332.706 31332.706 -1566.9336 -1566.9336 85000 -13468.573 -13468.573 -13544.875 -13544.875 295.29867 295.29867 31318.103 31318.103 -973.68961 -973.68961 Loop time of 22.295 on 1 procs for 1000 steps with 2000 atoms Performance: 3.875 ns/day, 6.193 hours/ns, 44.853 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 | 22.176 | 22.176 | 22.176 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024424 | 0.024424 | 0.024424 | 0.0 | 0.11 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.084467 | 0.084467 | 0.084467 | 0.0 | 0.38 Other | | 0.01029 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127980.0 ave 127980 max 127980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127980 Ave neighs/atom = 63.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904168765346, Press = 0.800980591182282 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13468.573 -13468.573 -13544.875 -13544.875 295.29867 295.29867 31318.103 31318.103 -973.68961 -973.68961 86000 -13469.039 -13469.039 -13544.831 -13544.831 293.32269 293.32269 31299.928 31299.928 638.38496 638.38496 Loop time of 22.3642 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.212 hours/ns, 44.714 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.245 | 22.245 | 22.245 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 0.11 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.084281 | 0.084281 | 0.084281 | 0.0 | 0.38 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.911931303373, Press = 0.728622924458021 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13469.039 -13469.039 -13544.831 -13544.831 293.32269 293.32269 31299.928 31299.928 638.38496 638.38496 87000 -13466.081 -13466.081 -13540.126 -13540.126 286.56116 286.56116 31288.988 31288.988 2351.6621 2351.6621 Loop time of 22.2219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.888 ns/day, 6.173 hours/ns, 45.001 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.104 | 22.104 | 22.104 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024372 | 0.024372 | 0.024372 | 0.0 | 0.11 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.083719 | 0.083719 | 0.083719 | 0.0 | 0.38 Other | | 0.01023 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875510621681, Press = 0.482724300668718 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13466.081 -13466.081 -13540.126 -13540.126 286.56116 286.56116 31288.988 31288.988 2351.6621 2351.6621 88000 -13470.345 -13470.345 -13544.681 -13544.681 287.69081 287.69081 31310.181 31310.181 -287.85387 -287.85387 Loop time of 22.4911 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.248 hours/ns, 44.462 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.371 | 22.371 | 22.371 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024459 | 0.024459 | 0.024459 | 0.0 | 0.11 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.085052 | 0.085052 | 0.085052 | 0.0 | 0.38 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.86980682084, Press = -0.231934898457008 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13470.345 -13470.345 -13544.681 -13544.681 287.69081 287.69081 31310.181 31310.181 -287.85387 -287.85387 89000 -13465.955 -13465.955 -13542.317 -13542.317 295.52986 295.52986 31348.541 31348.541 -2955.4798 -2955.4798 Loop time of 22.3679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.863 ns/day, 6.213 hours/ns, 44.707 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.249 | 22.249 | 22.249 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024423 | 0.024423 | 0.024423 | 0.0 | 0.11 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.084526 | 0.084526 | 0.084526 | 0.0 | 0.38 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843853418322, Press = 0.38294977175107 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13465.955 -13465.955 -13542.317 -13542.317 295.52986 295.52986 31348.541 31348.541 -2955.4798 -2955.4798 90000 -13468.647 -13468.647 -13543.771 -13543.771 290.73736 290.73736 31300.759 31300.759 783.53567 783.53567 Loop time of 22.1338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.180 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 | 22.015 | 22.015 | 22.015 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 0.11 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.084046 | 0.084046 | 0.084046 | 0.0 | 0.38 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842851095023, Press = 0.99249699948428 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13468.647 -13468.647 -13543.771 -13543.771 290.73736 290.73736 31300.759 31300.759 783.53567 783.53567 91000 -13465.304 -13465.304 -13542.665 -13542.665 299.39406 299.39406 31290.838 31290.838 1853.4926 1853.4926 Loop time of 22.3137 on 1 procs for 1000 steps with 2000 atoms Performance: 3.872 ns/day, 6.198 hours/ns, 44.815 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 | 22.194 | 22.194 | 22.194 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024454 | 0.024454 | 0.024454 | 0.0 | 0.11 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.084508 | 0.084508 | 0.084508 | 0.0 | 0.38 Other | | 0.01027 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824973835254, Press = 0.459361503905235 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13465.304 -13465.304 -13542.665 -13542.665 299.39406 299.39406 31290.838 31290.838 1853.4926 1853.4926 92000 -13468.418 -13468.418 -13542.88 -13542.88 288.17669 288.17669 31307.024 31307.024 350.18997 350.18997 Loop time of 22.2019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.041 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.083 | 22.083 | 22.083 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024325 | 0.024325 | 0.024325 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.084104 | 0.084104 | 0.084104 | 0.0 | 0.38 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830050530099, Press = 0.251444935682899 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13468.418 -13468.418 -13542.88 -13542.88 288.17669 288.17669 31307.024 31307.024 350.18997 350.18997 93000 -13464.17 -13464.17 -13541.689 -13541.689 300.00519 300.00519 31322.729 31322.729 -907.63944 -907.63944 Loop time of 22.7186 on 1 procs for 1000 steps with 2000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.017 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 | 22.598 | 22.598 | 22.598 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 0.11 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.08509 | 0.08509 | 0.08509 | 0.0 | 0.37 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832285050392, Press = 0.197592954033209 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13464.17 -13464.17 -13541.689 -13541.689 300.00519 300.00519 31322.729 31322.729 -907.63944 -907.63944 94000 -13469.348 -13469.348 -13544.515 -13544.515 290.90535 290.90535 31322.102 31322.102 -1167.1237 -1167.1237 Loop time of 22.3328 on 1 procs for 1000 steps with 2000 atoms Performance: 3.869 ns/day, 6.204 hours/ns, 44.777 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 | 22.213 | 22.213 | 22.213 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024331 | 0.024331 | 0.024331 | 0.0 | 0.11 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.085128 | 0.085128 | 0.085128 | 0.0 | 0.38 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826702262671, Press = 0.636822701250113 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13469.348 -13469.348 -13544.515 -13544.515 290.90535 290.90535 31322.102 31322.102 -1167.1237 -1167.1237 95000 -13466.054 -13466.054 -13541.731 -13541.731 292.87925 292.87925 31297.365 31297.365 1209.5399 1209.5399 Loop time of 22.4734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.243 hours/ns, 44.497 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 | 22.354 | 22.354 | 22.354 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02446 | 0.02446 | 0.02446 | 0.0 | 0.11 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.08439 | 0.08439 | 0.08439 | 0.0 | 0.38 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807053672559, Press = 0.584876649941989 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13466.054 -13466.054 -13541.731 -13541.731 292.87925 292.87925 31297.365 31297.365 1209.5399 1209.5399 96000 -13468.471 -13468.471 -13545.02 -13545.02 296.2532 296.2532 31290.583 31290.583 1350.5086 1350.5086 Loop time of 22.1856 on 1 procs for 1000 steps with 2000 atoms Performance: 3.894 ns/day, 6.163 hours/ns, 45.074 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.067 | 22.067 | 22.067 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024216 | 0.024216 | 0.024216 | 0.0 | 0.11 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.084285 | 0.084285 | 0.084285 | 0.0 | 0.38 Other | | 0.01025 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800847060228, Press = 0.100212324833986 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13468.471 -13468.471 -13545.02 -13545.02 296.2532 296.2532 31290.583 31290.583 1350.5086 1350.5086 97000 -13464.194 -13464.194 -13542.386 -13542.386 302.61153 302.61153 31340.366 31340.366 -2426.9152 -2426.9152 Loop time of 22.7495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.957 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 | 22.629 | 22.629 | 22.629 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024786 | 0.024786 | 0.024786 | 0.0 | 0.11 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.085641 | 0.085641 | 0.085641 | 0.0 | 0.38 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800339705761, Press = -0.0700984836151951 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13464.194 -13464.194 -13542.386 -13542.386 302.61153 302.61153 31340.366 31340.366 -2426.9152 -2426.9152 98000 -13468.029 -13468.029 -13541.418 -13541.418 284.02505 284.02505 31336.907 31336.907 -1926.2227 -1926.2227 Loop time of 22.6548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.814 ns/day, 6.293 hours/ns, 44.141 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 | 22.535 | 22.535 | 22.535 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024635 | 0.024635 | 0.024635 | 0.0 | 0.11 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.084868 | 0.084868 | 0.084868 | 0.0 | 0.37 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802673223751, Press = 0.776830358421788 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13468.029 -13468.029 -13541.418 -13541.418 284.02505 284.02505 31336.907 31336.907 -1926.2227 -1926.2227 99000 -13465.155 -13465.155 -13540.398 -13540.398 291.20091 291.20091 31281.23 31281.23 2878.7373 2878.7373 Loop time of 22.5082 on 1 procs for 1000 steps with 2000 atoms Performance: 3.839 ns/day, 6.252 hours/ns, 44.428 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 | 22.388 | 22.388 | 22.388 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024599 | 0.024599 | 0.024599 | 0.0 | 0.11 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.084789 | 0.084789 | 0.084789 | 0.0 | 0.38 Other | | 0.01033 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810874834443, Press = 0.764784731581945 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13465.155 -13465.155 -13540.398 -13540.398 291.20091 291.20091 31281.23 31281.23 2878.7373 2878.7373 100000 -13467.501 -13467.501 -13542.81 -13542.81 291.45619 291.45619 31301.345 31301.345 877.32604 877.32604 Loop time of 22.3118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.872 ns/day, 6.198 hours/ns, 44.819 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 | 22.191 | 22.191 | 22.191 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024525 | 0.024525 | 0.024525 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.084235 | 0.084235 | 0.084235 | 0.0 | 0.38 Other | | 0.01173 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803984101448, Press = 0.032299793073742 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13467.501 -13467.501 -13542.81 -13542.81 291.45619 291.45619 31301.345 31301.345 877.32604 877.32604 101000 -13463.725 -13463.725 -13541.472 -13541.472 300.89126 300.89126 31330.953 31330.953 -1426.9106 -1426.9106 Loop time of 22.5113 on 1 procs for 1000 steps with 2000 atoms Performance: 3.838 ns/day, 6.253 hours/ns, 44.422 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 | 22.392 | 22.392 | 22.392 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024489 | 0.024489 | 0.024489 | 0.0 | 0.11 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.084456 | 0.084456 | 0.084456 | 0.0 | 0.38 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812559075395, Press = 0.157699979731075 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13463.725 -13463.725 -13541.472 -13541.472 300.89126 300.89126 31330.953 31330.953 -1426.9106 -1426.9106 102000 -13466.6 -13466.6 -13541.974 -13541.974 291.70855 291.70855 31314.644 31314.644 -170.03998 -170.03998 Loop time of 22.2499 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.944 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 | 22.131 | 22.131 | 22.131 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024341 | 0.024341 | 0.024341 | 0.0 | 0.11 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.08417 | 0.08417 | 0.08417 | 0.0 | 0.38 Other | | 0.01024 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813257860449, Press = 0.487979723301413 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13466.6 -13466.6 -13541.974 -13541.974 291.70855 291.70855 31314.644 31314.644 -170.03998 -170.03998 103000 -13467.692 -13467.692 -13542.031 -13542.031 287.70046 287.70046 31289.913 31289.913 1816.9596 1816.9596 Loop time of 22.1709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.897 ns/day, 6.159 hours/ns, 45.104 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.052 | 22.052 | 22.052 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024304 | 0.024304 | 0.024304 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.084016 | 0.084016 | 0.084016 | 0.0 | 0.38 Other | | 0.01027 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833161330574, Press = 0.387330609634922 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13467.692 -13467.692 -13542.031 -13542.031 287.70046 287.70046 31289.913 31289.913 1816.9596 1816.9596 104000 -13468.258 -13468.258 -13543.376 -13543.376 290.71769 290.71769 31307.875 31307.875 209.44187 209.44187 Loop time of 22.3175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.871 ns/day, 6.199 hours/ns, 44.808 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.198 | 22.198 | 22.198 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024334 | 0.024334 | 0.024334 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.084409 | 0.084409 | 0.084409 | 0.0 | 0.38 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8513081741, Press = -0.473219350401394 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13468.258 -13468.258 -13543.376 -13543.376 290.71769 290.71769 31307.875 31307.875 209.44187 209.44187 105000 -13470.529 -13470.529 -13543.589 -13543.589 282.75239 282.75239 31345.128 31345.128 -3036.0133 -3036.0133 Loop time of 22.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 3.803 ns/day, 6.310 hours/ns, 44.022 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 | 22.595 | 22.595 | 22.595 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024584 | 0.024584 | 0.024584 | 0.0 | 0.11 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.085424 | 0.085424 | 0.085424 | 0.0 | 0.38 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852341328707, Press = 0.230341821788601 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13470.529 -13470.529 -13543.589 -13543.589 282.75239 282.75239 31345.128 31345.128 -3036.0133 -3036.0133 106000 -13466.064 -13466.064 -13541.378 -13541.378 291.47445 291.47445 31310.102 31310.102 135.94265 135.94265 Loop time of 22.2269 on 1 procs for 1000 steps with 2000 atoms Performance: 3.887 ns/day, 6.174 hours/ns, 44.991 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 | 22.108 | 22.108 | 22.108 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024572 | 0.024572 | 0.024572 | 0.0 | 0.11 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.084037 | 0.084037 | 0.084037 | 0.0 | 0.38 Other | | 0.01023 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830474718815, Press = 0.708972202504837 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13466.064 -13466.064 -13541.378 -13541.378 291.47445 291.47445 31310.102 31310.102 135.94265 135.94265 107000 -13469.267 -13469.267 -13543.803 -13543.803 288.46251 288.46251 31287.38 31287.38 1807.2305 1807.2305 Loop time of 22.41 on 1 procs for 1000 steps with 2000 atoms Performance: 3.855 ns/day, 6.225 hours/ns, 44.623 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 | 22.29 | 22.29 | 22.29 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 0.11 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.084646 | 0.084646 | 0.084646 | 0.0 | 0.38 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828825936012, Press = 0.326584877321641 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13469.267 -13469.267 -13543.803 -13543.803 288.46251 288.46251 31287.38 31287.38 1807.2305 1807.2305 108000 -13466.643 -13466.643 -13542.862 -13542.862 294.97695 294.97695 31317.344 31317.344 -381.44814 -381.44814 Loop time of 22.5667 on 1 procs for 1000 steps with 2000 atoms Performance: 3.829 ns/day, 6.269 hours/ns, 44.313 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 | 22.446 | 22.446 | 22.446 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024664 | 0.024664 | 0.024664 | 0.0 | 0.11 Output | 2.3e-05 | 2.3e-05 | 2.3e-05 | 0.0 | 0.00 Modify | 0.085273 | 0.085273 | 0.085273 | 0.0 | 0.38 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802632830802, Press = -0.0118902839859444 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13466.643 -13466.643 -13542.862 -13542.862 294.97695 294.97695 31317.344 31317.344 -381.44814 -381.44814 109000 -13467.564 -13467.564 -13542.383 -13542.383 289.55734 289.55734 31356.614 31356.614 -3776.519 -3776.519 Loop time of 22.673 on 1 procs for 1000 steps with 2000 atoms Performance: 3.811 ns/day, 6.298 hours/ns, 44.105 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.553 | 22.553 | 22.553 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024616 | 0.024616 | 0.024616 | 0.0 | 0.11 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.08524 | 0.08524 | 0.08524 | 0.0 | 0.38 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.810729813091, Press = 0.443066026318545 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13467.564 -13467.564 -13542.383 -13542.383 289.55734 289.55734 31356.614 31356.614 -3776.519 -3776.519 110000 -13467.071 -13467.071 -13540.126 -13540.126 282.72851 282.72851 31294.871 31294.871 1614.9212 1614.9212 Loop time of 22.5283 on 1 procs for 1000 steps with 2000 atoms Performance: 3.835 ns/day, 6.258 hours/ns, 44.389 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 | 22.409 | 22.409 | 22.409 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02436 | 0.02436 | 0.02436 | 0.0 | 0.11 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.084923 | 0.084923 | 0.084923 | 0.0 | 0.38 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82249552613, Press = 1.20679426588789 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13467.071 -13467.071 -13540.126 -13540.126 282.72851 282.72851 31294.871 31294.871 1614.9212 1614.9212 111000 -13464.382 -13464.382 -13542.059 -13542.059 300.61683 300.61683 31287.337 31287.337 2085.8201 2085.8201 Loop time of 22.551 on 1 procs for 1000 steps with 2000 atoms Performance: 3.831 ns/day, 6.264 hours/ns, 44.344 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 | 22.431 | 22.431 | 22.431 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024552 | 0.024552 | 0.024552 | 0.0 | 0.11 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.085059 | 0.085059 | 0.085059 | 0.0 | 0.38 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846170365749, Press = 0.331071895375633 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13464.382 -13464.382 -13542.059 -13542.059 300.61683 300.61683 31287.337 31287.337 2085.8201 2085.8201 112000 -13468.233 -13468.233 -13545.437 -13545.437 298.78489 298.78489 31318.787 31318.787 -974.91935 -974.91935 Loop time of 22.2164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.889 ns/day, 6.171 hours/ns, 45.012 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 | 22.096 | 22.096 | 22.096 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.085195 | 0.085195 | 0.085195 | 0.0 | 0.38 Other | | 0.01029 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8590803328, Press = 0.105987179969437 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13468.233 -13468.233 -13545.437 -13545.437 298.78489 298.78489 31318.787 31318.787 -974.91935 -974.91935 113000 -13469.174 -13469.174 -13542.699 -13542.699 284.55159 284.55159 31313.815 31313.815 -220.20231 -220.20231 Loop time of 22.6333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.183 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 | 22.513 | 22.513 | 22.513 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024623 | 0.024623 | 0.024623 | 0.0 | 0.11 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.084979 | 0.084979 | 0.084979 | 0.0 | 0.38 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.867507038012, Press = 0.371603392618376 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13469.174 -13469.174 -13542.699 -13542.699 284.55159 284.55159 31313.815 31313.815 -220.20231 -220.20231 114000 -13467.115 -13467.115 -13543.441 -13543.441 295.38793 295.38793 31294.064 31294.064 1371.5133 1371.5133 Loop time of 22.6069 on 1 procs for 1000 steps with 2000 atoms Performance: 3.822 ns/day, 6.280 hours/ns, 44.234 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.487 | 22.487 | 22.487 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024553 | 0.024553 | 0.024553 | 0.0 | 0.11 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.084774 | 0.084774 | 0.084774 | 0.0 | 0.37 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851150292399, Press = 0.646614773964359 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13467.115 -13467.115 -13543.441 -13543.441 295.38793 295.38793 31294.064 31294.064 1371.5133 1371.5133 115000 -13466.781 -13466.781 -13541.23 -13541.23 288.12558 288.12558 31284.26 31284.26 2523.781 2523.781 Loop time of 22.7494 on 1 procs for 1000 steps with 2000 atoms Performance: 3.798 ns/day, 6.319 hours/ns, 43.957 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 | 22.629 | 22.629 | 22.629 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024667 | 0.024667 | 0.024667 | 0.0 | 0.11 Output | 7.07e-05 | 7.07e-05 | 7.07e-05 | 0.0 | 0.00 Modify | 0.085179 | 0.085179 | 0.085179 | 0.0 | 0.37 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842747370607, Press = -0.00428137485595482 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13466.781 -13466.781 -13541.23 -13541.23 288.12558 288.12558 31284.26 31284.26 2523.781 2523.781 116000 -13466.215 -13466.215 -13542.305 -13542.305 294.47462 294.47462 31338.95 31338.95 -2130.6453 -2130.6453 Loop time of 22.6582 on 1 procs for 1000 steps with 2000 atoms Performance: 3.813 ns/day, 6.294 hours/ns, 44.134 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 | 22.539 | 22.539 | 22.539 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024661 | 0.024661 | 0.024661 | 0.0 | 0.11 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.084597 | 0.084597 | 0.084597 | 0.0 | 0.37 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823597300645, Press = -0.0922497241531072 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13466.215 -13466.215 -13542.305 -13542.305 294.47462 294.47462 31338.95 31338.95 -2130.6453 -2130.6453 117000 -13469.832 -13469.832 -13543.279 -13543.279 284.24806 284.24806 31326.059 31326.059 -1411.1151 -1411.1151 Loop time of 22.6907 on 1 procs for 1000 steps with 2000 atoms Performance: 3.808 ns/day, 6.303 hours/ns, 44.071 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 | 22.571 | 22.571 | 22.571 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024535 | 0.024535 | 0.024535 | 0.0 | 0.11 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.085081 | 0.085081 | 0.085081 | 0.0 | 0.37 Other | | 0.01048 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81653305741, Press = 0.577689968056452 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13469.832 -13469.832 -13543.279 -13543.279 284.24806 284.24806 31326.059 31326.059 -1411.1151 -1411.1151 118000 -13464.972 -13464.972 -13540.803 -13540.803 293.4738 293.4738 31301.373 31301.373 1332.5884 1332.5884 Loop time of 21.8718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.950 ns/day, 6.075 hours/ns, 45.721 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 | 21.755 | 21.755 | 21.755 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024014 | 0.024014 | 0.024014 | 0.0 | 0.11 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.082997 | 0.082997 | 0.082997 | 0.0 | 0.38 Other | | 0.01016 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81428346143, Press = 0.514998222861957 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13464.972 -13464.972 -13540.803 -13540.803 293.4738 293.4738 31301.373 31301.373 1332.5884 1332.5884 119000 -13468.171 -13468.171 -13544.886 -13544.886 296.897 296.897 31307.647 31307.647 196.55862 196.55862 Loop time of 21.889 on 1 procs for 1000 steps with 2000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.685 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 | 21.771 | 21.771 | 21.771 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02409 | 0.02409 | 0.02409 | 0.0 | 0.11 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.084238 | 0.084238 | 0.084238 | 0.0 | 0.38 Other | | 0.01015 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823749415039, Press = 0.312538403177498 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13468.171 -13468.171 -13544.886 -13544.886 296.897 296.897 31307.647 31307.647 196.55862 196.55862 120000 -13465.019 -13465.019 -13542.854 -13542.854 301.22683 301.22683 31324.696 31324.696 -1097.3946 -1097.3946 Loop time of 22.7572 on 1 procs for 1000 steps with 2000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.942 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024678 | 0.024678 | 0.024678 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.085231 | 0.085231 | 0.085231 | 0.0 | 0.37 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.841530806888, Press = 0.234987992663028 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13465.019 -13465.019 -13542.854 -13542.854 301.22683 301.22683 31324.696 31324.696 -1097.3946 -1097.3946 121000 -13467.609 -13467.609 -13543.721 -13543.721 294.55999 294.55999 31318.36 31318.36 -668.41901 -668.41901 Loop time of 22.4454 on 1 procs for 1000 steps with 2000 atoms Performance: 3.849 ns/day, 6.235 hours/ns, 44.553 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 | 22.326 | 22.326 | 22.326 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024381 | 0.024381 | 0.024381 | 0.0 | 0.11 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.08439 | 0.08439 | 0.08439 | 0.0 | 0.38 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829687447399, Press = 0.534328006887982 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13467.609 -13467.609 -13543.721 -13543.721 294.55999 294.55999 31318.36 31318.36 -668.41901 -668.41901 122000 -13466.061 -13466.061 -13544.176 -13544.176 302.31501 302.31501 31263.186 31263.186 4066.2933 4066.2933 Loop time of 22.4678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.241 hours/ns, 44.508 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 | 22.349 | 22.349 | 22.349 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024411 | 0.024411 | 0.024411 | 0.0 | 0.11 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.084065 | 0.084065 | 0.084065 | 0.0 | 0.37 Other | | 0.01028 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834204250664, Press = 0.704995705128056 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13466.061 -13466.061 -13544.176 -13544.176 302.31501 302.31501 31263.186 31263.186 4066.2933 4066.2933 123000 -13470.037 -13470.037 -13544.902 -13544.902 289.73538 289.73538 31291.652 31291.652 1399.0205 1399.0205 Loop time of 22.7759 on 1 procs for 1000 steps with 2000 atoms Performance: 3.793 ns/day, 6.327 hours/ns, 43.906 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 | 22.655 | 22.655 | 22.655 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 0.11 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085746 | 0.085746 | 0.085746 | 0.0 | 0.38 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127998.0 ave 127998 max 127998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127998 Ave neighs/atom = 63.999000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814278879148, Press = -0.136785180692278 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13470.037 -13470.037 -13544.902 -13544.902 289.73538 289.73538 31291.652 31291.652 1399.0205 1399.0205 124000 -13467.866 -13467.866 -13543.758 -13543.758 293.70982 293.70982 31338.758 31338.758 -2364.5997 -2364.5997 Loop time of 22.2527 on 1 procs for 1000 steps with 2000 atoms Performance: 3.883 ns/day, 6.181 hours/ns, 44.938 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.134 | 22.134 | 22.134 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02421 | 0.02421 | 0.02421 | 0.0 | 0.11 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.083683 | 0.083683 | 0.083683 | 0.0 | 0.38 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809602191089, Press = 0.134733686958341 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13467.866 -13467.866 -13543.758 -13543.758 293.70982 293.70982 31338.758 31338.758 -2364.5997 -2364.5997 125000 -13463.67 -13463.67 -13540.753 -13540.753 298.32031 298.32031 31324.273 31324.273 -604.97627 -604.97627 Loop time of 22.7941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.790 ns/day, 6.332 hours/ns, 43.871 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 | 22.674 | 22.674 | 22.674 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024698 | 0.024698 | 0.024698 | 0.0 | 0.11 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.085021 | 0.085021 | 0.085021 | 0.0 | 0.37 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81675133187, Press = 0.525540149851115 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13463.67 -13463.67 -13540.753 -13540.753 298.32031 298.32031 31324.273 31324.273 -604.97627 -604.97627 126000 -13466.969 -13466.969 -13542.935 -13542.935 293.99642 293.99642 31294.641 31294.641 1357.676 1357.676 Loop time of 22.5809 on 1 procs for 1000 steps with 2000 atoms Performance: 3.826 ns/day, 6.272 hours/ns, 44.285 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 | 22.461 | 22.461 | 22.461 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.084893 | 0.084893 | 0.084893 | 0.0 | 0.38 Other | | 0.01036 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830183583337, Press = 0.3656133826727 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13466.969 -13466.969 -13542.935 -13542.935 293.99642 293.99642 31294.641 31294.641 1357.676 1357.676 127000 -13464.926 -13464.926 -13540.916 -13540.916 294.08901 294.08901 31302.525 31302.525 1067.5729 1067.5729 Loop time of 22.809 on 1 procs for 1000 steps with 2000 atoms Performance: 3.788 ns/day, 6.336 hours/ns, 43.842 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.689 | 22.689 | 22.689 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024702 | 0.024702 | 0.024702 | 0.0 | 0.11 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.085181 | 0.085181 | 0.085181 | 0.0 | 0.37 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833159536555, Press = -0.127448267040703 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13464.926 -13464.926 -13540.916 -13540.916 294.08901 294.08901 31302.525 31302.525 1067.5729 1067.5729 128000 -13465.874 -13465.874 -13540.987 -13540.987 290.69475 290.69475 31372.717 31372.717 -4881.7538 -4881.7538 Loop time of 22.5308 on 1 procs for 1000 steps with 2000 atoms Performance: 3.835 ns/day, 6.259 hours/ns, 44.384 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 | 22.411 | 22.411 | 22.411 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024365 | 0.024365 | 0.024365 | 0.0 | 0.11 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.084651 | 0.084651 | 0.084651 | 0.0 | 0.38 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842454656345, Press = -0.064387439664701 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13465.874 -13465.874 -13540.987 -13540.987 290.69475 290.69475 31372.717 31372.717 -4881.7538 -4881.7538 129000 -13468.249 -13468.249 -13543.962 -13543.962 293.0148 293.0148 31321.104 31321.104 -1019.6166 -1019.6166 Loop time of 23.053 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.404 hours/ns, 43.378 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 | 22.932 | 22.932 | 22.932 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024842 | 0.024842 | 0.024842 | 0.0 | 0.11 Output | 7.13e-05 | 7.13e-05 | 7.13e-05 | 0.0 | 0.00 Modify | 0.085695 | 0.085695 | 0.085695 | 0.0 | 0.37 Other | | 0.01055 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.866770799846, Press = 0.697016804929764 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13468.249 -13468.249 -13543.962 -13543.962 293.0148 293.0148 31321.104 31321.104 -1019.6166 -1019.6166 130000 -13465.809 -13465.809 -13542.291 -13542.291 295.99476 295.99476 31292.814 31292.814 1730.9218 1730.9218 Loop time of 23.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 3.715 ns/day, 6.460 hours/ns, 43.002 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 | 23.133 | 23.133 | 23.133 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024982 | 0.024982 | 0.024982 | 0.0 | 0.11 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.086229 | 0.086229 | 0.086229 | 0.0 | 0.37 Other | | 0.01055 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.872337187658, Press = 0.437138294778952 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13465.809 -13465.809 -13542.291 -13542.291 295.99476 295.99476 31292.814 31292.814 1730.9218 1730.9218 131000 -13468.95 -13468.95 -13544.261 -13544.261 291.46046 291.46046 31303.615 31303.615 585.74154 585.74154 Loop time of 23.1449 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.206 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.024 | 23.024 | 23.024 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 0.11 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.085666 | 0.085666 | 0.085666 | 0.0 | 0.37 Other | | 0.0105 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850800543759, Press = -0.00319937613131669 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13468.95 -13468.95 -13544.261 -13544.261 291.46046 291.46046 31303.615 31303.615 585.74154 585.74154 132000 -13466.176 -13466.176 -13542.741 -13542.741 296.3132 296.3132 31349.479 31349.479 -2995.8093 -2995.8093 Loop time of 22.914 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.365 hours/ns, 43.641 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 | 22.793 | 22.793 | 22.793 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024738 | 0.024738 | 0.024738 | 0.0 | 0.11 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.085669 | 0.085669 | 0.085669 | 0.0 | 0.37 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851383560742, Press = 0.162437620744966 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13466.176 -13466.176 -13542.741 -13542.741 296.3132 296.3132 31349.479 31349.479 -2995.8093 -2995.8093 133000 -13466.253 -13466.253 -13541.456 -13541.456 291.04266 291.04266 31327.929 31327.929 -1154.8527 -1154.8527 Loop time of 22.9143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.771 ns/day, 6.365 hours/ns, 43.641 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 | 22.793 | 22.793 | 22.793 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024822 | 0.024822 | 0.024822 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086075 | 0.086075 | 0.086075 | 0.0 | 0.38 Other | | 0.01055 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847781215935, Press = 0.957195859849206 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13466.253 -13466.253 -13541.456 -13541.456 291.04266 291.04266 31327.929 31327.929 -1154.8527 -1154.8527 134000 -13465.639 -13465.639 -13540.387 -13540.387 289.28129 289.28129 31274.361 31274.361 3383.3644 3383.3644 Loop time of 22.4882 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.247 hours/ns, 44.468 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 | 22.368 | 22.368 | 22.368 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024693 | 0.024693 | 0.024693 | 0.0 | 0.11 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.084946 | 0.084946 | 0.084946 | 0.0 | 0.38 Other | | 0.01028 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856721251729, Press = 0.519665859538361 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13465.639 -13465.639 -13540.387 -13540.387 289.28129 289.28129 31274.361 31274.361 3383.3644 3383.3644 135000 -13466.391 -13466.391 -13542.598 -13542.598 294.92947 294.92947 31304.306 31304.306 536.68833 536.68833 Loop time of 22.5497 on 1 procs for 1000 steps with 2000 atoms Performance: 3.832 ns/day, 6.264 hours/ns, 44.346 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.428 | 22.428 | 22.428 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024448 | 0.024448 | 0.024448 | 0.0 | 0.11 Output | 2.14e-05 | 2.14e-05 | 2.14e-05 | 0.0 | 0.00 Modify | 0.087043 | 0.087043 | 0.087043 | 0.0 | 0.39 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857755589702, Press = 0.0562970081139252 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13466.391 -13466.391 -13542.598 -13542.598 294.92947 294.92947 31304.306 31304.306 536.68833 536.68833 136000 -13468.81 -13468.81 -13543.315 -13543.315 288.34317 288.34317 31326.081 31326.081 -1300.1776 -1300.1776 Loop time of 22.3941 on 1 procs for 1000 steps with 2000 atoms Performance: 3.858 ns/day, 6.221 hours/ns, 44.655 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 | 22.272 | 22.272 | 22.272 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024554 | 0.024554 | 0.024554 | 0.0 | 0.11 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.087337 | 0.087337 | 0.087337 | 0.0 | 0.39 Other | | 0.01043 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.858167880382, Press = 0.268433822277006 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13468.81 -13468.81 -13543.315 -13543.315 288.34317 288.34317 31326.081 31326.081 -1300.1776 -1300.1776 137000 -13468.863 -13468.863 -13542.385 -13542.385 284.54037 284.54037 31317.271 31317.271 -579.50768 -579.50768 Loop time of 22.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.061 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 | 22.575 | 22.575 | 22.575 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 0.11 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.085164 | 0.085164 | 0.085164 | 0.0 | 0.38 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127984.0 ave 127984 max 127984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127984 Ave neighs/atom = 63.992000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856498340448, Press = 0.545360615312702 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13468.863 -13468.863 -13542.385 -13542.385 284.54037 284.54037 31317.271 31317.271 -579.50768 -579.50768 138000 -13466.038 -13466.038 -13543.675 -13543.675 300.46335 300.46335 31266.387 31266.387 3654.9922 3654.9922 Loop time of 22.695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.807 ns/day, 6.304 hours/ns, 44.063 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.575 | 22.575 | 22.575 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024602 | 0.024602 | 0.024602 | 0.0 | 0.11 Output | 2.16e-05 | 2.16e-05 | 2.16e-05 | 0.0 | 0.00 Modify | 0.085156 | 0.085156 | 0.085156 | 0.0 | 0.38 Other | | 0.01031 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84205033337, Press = 0.657376326292781 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13466.038 -13466.038 -13543.675 -13543.675 300.46335 300.46335 31266.387 31266.387 3654.9922 3654.9922 139000 -13465.259 -13465.259 -13542.24 -13542.24 297.92427 297.92427 31292.939 31292.939 1715.7875 1715.7875 Loop time of 22.7274 on 1 procs for 1000 steps with 2000 atoms Performance: 3.802 ns/day, 6.313 hours/ns, 44.000 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 | 22.607 | 22.607 | 22.607 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 0.11 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.085159 | 0.085159 | 0.085159 | 0.0 | 0.37 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.854894797874, Press = -0.125614429660335 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13465.259 -13465.259 -13542.24 -13542.24 297.92427 297.92427 31292.939 31292.939 1715.7875 1715.7875 140000 -13464.79 -13464.79 -13541.153 -13541.153 295.53242 295.53242 31342.959 31342.959 -2351.711 -2351.711 Loop time of 22.8439 on 1 procs for 1000 steps with 2000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.775 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.724 | 22.724 | 22.724 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024572 | 0.024572 | 0.024572 | 0.0 | 0.11 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.085161 | 0.085161 | 0.085161 | 0.0 | 0.37 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852132277589, Press = 0.174006294202972 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13464.79 -13464.79 -13541.153 -13541.153 295.53242 295.53242 31342.959 31342.959 -2351.711 -2351.711 141000 -13467.087 -13467.087 -13543.862 -13543.862 297.1271 297.1271 31321.419 31321.419 -928.61694 -928.61694 Loop time of 22.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.301 hours/ns, 44.085 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 | 22.564 | 22.564 | 22.564 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024576 | 0.024576 | 0.024576 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.084935 | 0.084935 | 0.084935 | 0.0 | 0.37 Other | | 0.01046 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856378337371, Press = 0.635247987332517 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13467.087 -13467.087 -13543.862 -13543.862 297.1271 297.1271 31321.419 31321.419 -928.61694 -928.61694 142000 -13466.459 -13466.459 -13542.626 -13542.626 294.77423 294.77423 31289.02 31289.02 1938.8261 1938.8261 Loop time of 23.3152 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.891 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 | 23.193 | 23.193 | 23.193 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024964 | 0.024964 | 0.024964 | 0.0 | 0.11 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086172 | 0.086172 | 0.086172 | 0.0 | 0.37 Other | | 0.0106 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835022639852, Press = 0.4517817274726 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13466.459 -13466.459 -13542.626 -13542.626 294.77423 294.77423 31289.02 31289.02 1938.8261 1938.8261 143000 -13468.418 -13468.418 -13545.647 -13545.647 298.88111 298.88111 31308.959 31308.959 -107.28477 -107.28477 Loop time of 23.0434 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.401 hours/ns, 43.396 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 | 22.922 | 22.922 | 22.922 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02477 | 0.02477 | 0.02477 | 0.0 | 0.11 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.085662 | 0.085662 | 0.085662 | 0.0 | 0.37 Other | | 0.01053 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832140263943, Press = -0.00029385068851081 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13468.418 -13468.418 -13545.647 -13545.647 298.88111 298.88111 31308.959 31308.959 -107.28477 -107.28477 144000 -13463.844 -13463.844 -13539.119 -13539.119 291.3231 291.3231 31366.792 31366.792 -4152.4764 -4152.4764 Loop time of 22.5458 on 1 procs for 1000 steps with 2000 atoms Performance: 3.832 ns/day, 6.263 hours/ns, 44.354 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 | 22.426 | 22.426 | 22.426 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024575 | 0.024575 | 0.024575 | 0.0 | 0.11 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.084875 | 0.084875 | 0.084875 | 0.0 | 0.38 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127994.0 ave 127994 max 127994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127994 Ave neighs/atom = 63.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828951374938, Press = 0.21585788375384 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13463.844 -13463.844 -13539.119 -13539.119 291.3231 291.3231 31366.792 31366.792 -4152.4764 -4152.4764 145000 -13467.529 -13467.529 -13544.573 -13544.573 298.17019 298.17019 31314.979 31314.979 -630.67979 -630.67979 Loop time of 22.3948 on 1 procs for 1000 steps with 2000 atoms Performance: 3.858 ns/day, 6.221 hours/ns, 44.653 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 | 22.276 | 22.276 | 22.276 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02428 | 0.02428 | 0.02428 | 0.0 | 0.11 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.084428 | 0.084428 | 0.084428 | 0.0 | 0.38 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.845772630048, Press = 0.846263810487323 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13467.529 -13467.529 -13544.573 -13544.573 298.17019 298.17019 31314.979 31314.979 -630.67979 -630.67979 146000 -13464.038 -13464.038 -13542.647 -13542.647 304.22528 304.22528 31292.548 31292.548 1588.6757 1588.6757 Loop time of 23.0331 on 1 procs for 1000 steps with 2000 atoms Performance: 3.751 ns/day, 6.398 hours/ns, 43.416 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 | 22.912 | 22.912 | 22.912 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02468 | 0.02468 | 0.02468 | 0.0 | 0.11 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.085674 | 0.085674 | 0.085674 | 0.0 | 0.37 Other | | 0.01042 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.8643254958, Press = 0.369240027316721 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13464.038 -13464.038 -13542.647 -13542.647 304.22528 304.22528 31292.548 31292.548 1588.6757 1588.6757 147000 -13466.537 -13466.537 -13541.856 -13541.856 291.49318 291.49318 31310.316 31310.316 229.00582 229.00582 Loop time of 22.0017 on 1 procs for 1000 steps with 2000 atoms Performance: 3.927 ns/day, 6.112 hours/ns, 45.451 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 | 21.884 | 21.884 | 21.884 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024095 | 0.024095 | 0.024095 | 0.0 | 0.11 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.083499 | 0.083499 | 0.083499 | 0.0 | 0.38 Other | | 0.01026 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869103460161, Press = 0.162207437641808 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13466.537 -13466.537 -13541.856 -13541.856 291.49318 291.49318 31310.316 31310.316 229.00582 229.00582 148000 -13466.762 -13466.762 -13541.844 -13541.844 290.57531 290.57531 31329.384 31329.384 -1413.6331 -1413.6331 Loop time of 22.3808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.681 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 | 22.262 | 22.262 | 22.262 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024364 | 0.024364 | 0.024364 | 0.0 | 0.11 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.084195 | 0.084195 | 0.084195 | 0.0 | 0.38 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127986.0 ave 127986 max 127986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127986 Ave neighs/atom = 63.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.888273449425, Press = 0.375956429419166 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13466.762 -13466.762 -13541.844 -13541.844 290.57531 290.57531 31329.384 31329.384 -1413.6331 -1413.6331 149000 -13462.492 -13462.492 -13540.096 -13540.096 300.33469 300.33469 31288.995 31288.995 2273.9126 2273.9126 Loop time of 22.7616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.323 hours/ns, 43.934 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 | 22.641 | 22.641 | 22.641 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024495 | 0.024495 | 0.024495 | 0.0 | 0.11 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.085336 | 0.085336 | 0.085336 | 0.0 | 0.37 Other | | 0.01032 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.898000797156, Press = 0.846710841068555 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13462.492 -13462.492 -13540.096 -13540.096 300.33469 300.33469 31288.995 31288.995 2273.9126 2273.9126 150000 -13468.535 -13468.535 -13544.936 -13544.936 295.67983 295.67983 31258.465 31258.465 4228.5424 4228.5424 Loop time of 23.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 3.672 ns/day, 6.536 hours/ns, 42.496 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 | 23.409 | 23.409 | 23.409 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02508 | 0.02508 | 0.02508 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.08687 | 0.08687 | 0.08687 | 0.0 | 0.37 Other | | 0.01061 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912925592961, Press = 0.225292981279292 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13468.535 -13468.535 -13544.936 -13544.936 295.67983 295.67983 31258.465 31258.465 4228.5424 4228.5424 151000 -13463.652 -13463.652 -13542.948 -13542.948 306.88535 306.88535 31329.183 31329.183 -1377.5013 -1377.5013 Loop time of 22.8047 on 1 procs for 1000 steps with 2000 atoms Performance: 3.789 ns/day, 6.335 hours/ns, 43.851 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 | 22.685 | 22.685 | 22.685 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024529 | 0.024529 | 0.024529 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.084841 | 0.084841 | 0.084841 | 0.0 | 0.37 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922458074364, Press = 0.0641429048055004 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13463.652 -13463.652 -13542.948 -13542.948 306.88535 306.88535 31329.183 31329.183 -1377.5013 -1377.5013 152000 -13467.786 -13467.786 -13542.061 -13542.061 287.44978 287.44978 31331.537 31331.537 -1523.3326 -1523.3326 Loop time of 23.0007 on 1 procs for 1000 steps with 2000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.477 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.88 | 22.88 | 22.88 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024644 | 0.024644 | 0.024644 | 0.0 | 0.11 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.085463 | 0.085463 | 0.085463 | 0.0 | 0.37 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.937086953925, Press = 0.449353076091864 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13467.786 -13467.786 -13542.061 -13542.061 287.44978 287.44978 31331.537 31331.537 -1523.3326 -1523.3326 153000 -13466.751 -13466.751 -13544.933 -13544.933 302.56987 302.56987 31309.49 31309.49 -47.093435 -47.093435 Loop time of 22.0207 on 1 procs for 1000 steps with 2000 atoms Performance: 3.924 ns/day, 6.117 hours/ns, 45.412 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 | 21.901 | 21.901 | 21.901 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024092 | 0.024092 | 0.024092 | 0.0 | 0.11 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085075 | 0.085075 | 0.085075 | 0.0 | 0.39 Other | | 0.0102 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950388400108, Press = 0.577184312026058 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13466.751 -13466.751 -13544.933 -13544.933 302.56987 302.56987 31309.49 31309.49 -47.093435 -47.093435 154000 -13465.264 -13465.264 -13542.763 -13542.763 299.92867 299.92867 31284.08 31284.08 2309.5942 2309.5942 Loop time of 22.4269 on 1 procs for 1000 steps with 2000 atoms Performance: 3.853 ns/day, 6.230 hours/ns, 44.589 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.308 | 22.308 | 22.308 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024457 | 0.024457 | 0.024457 | 0.0 | 0.11 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.084159 | 0.084159 | 0.084159 | 0.0 | 0.38 Other | | 0.01035 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944067349269, Press = 0.318511268408185 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13465.264 -13465.264 -13542.763 -13542.763 299.92867 299.92867 31284.08 31284.08 2309.5942 2309.5942 155000 -13469.533 -13469.533 -13543.524 -13543.524 286.35147 286.35147 31332.943 31332.943 -2079.7487 -2079.7487 Loop time of 22.4628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.518 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 | 22.341 | 22.341 | 22.341 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024617 | 0.024617 | 0.024617 | 0.0 | 0.11 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.087249 | 0.087249 | 0.087249 | 0.0 | 0.39 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127996.0 ave 127996 max 127996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127996 Ave neighs/atom = 63.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929407479318, Press = -0.203391238611032 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13469.533 -13469.533 -13543.524 -13543.524 286.35147 286.35147 31332.943 31332.943 -2079.7487 -2079.7487 156000 -13466.074 -13466.074 -13541.36 -13541.36 291.36383 291.36383 31347.791 31347.791 -2665.9735 -2665.9735 Loop time of 24.3351 on 1 procs for 1000 steps with 2000 atoms Performance: 3.550 ns/day, 6.760 hours/ns, 41.093 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.215 | 24.215 | 24.215 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024478 | 0.024478 | 0.024478 | 0.0 | 0.10 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.085208 | 0.085208 | 0.085208 | 0.0 | 0.35 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127988.0 ave 127988 max 127988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127988 Ave neighs/atom = 63.994000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.922233510718, Press = 0.461257390204709 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13466.074 -13466.074 -13541.36 -13541.36 291.36383 291.36383 31347.791 31347.791 -2665.9735 -2665.9735 157000 -13463.575 -13463.575 -13542.252 -13542.252 304.48869 304.48869 31305.616 31305.616 757.16183 757.16183 Loop time of 28.938 on 1 procs for 1000 steps with 2000 atoms Performance: 2.986 ns/day, 8.038 hours/ns, 34.557 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.812 | 28.812 | 28.812 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025405 | 0.025405 | 0.025405 | 0.0 | 0.09 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.089222 | 0.089222 | 0.089222 | 0.0 | 0.31 Other | | 0.01096 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127982.0 ave 127982 max 127982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127982 Ave neighs/atom = 63.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.917502647204, Press = 0.504136364804167 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13463.575 -13463.575 -13542.252 -13542.252 304.48869 304.48869 31305.616 31305.616 757.16183 757.16183 158000 -13467.237 -13467.237 -13542.893 -13542.893 292.79573 292.79573 31302.006 31302.006 770.58969 770.58969 Loop time of 29.14 on 1 procs for 1000 steps with 2000 atoms Performance: 2.965 ns/day, 8.094 hours/ns, 34.317 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.985 | 28.985 | 28.985 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025502 | 0.025502 | 0.025502 | 0.0 | 0.09 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.40 Other | | 0.0112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127990.0 ave 127990 max 127990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127990 Ave neighs/atom = 63.995000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.934028034058, Press = 0.215371256234564 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13467.237 -13467.237 -13542.893 -13542.893 292.79573 292.79573 31302.006 31302.006 770.58969 770.58969 159000 -13464.1 -13464.1 -13541.024 -13541.024 297.7043 297.7043 31338.531 31338.531 -2042.3758 -2042.3758 Loop time of 29.0433 on 1 procs for 1000 steps with 2000 atoms Performance: 2.975 ns/day, 8.068 hours/ns, 34.431 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.879 | 28.879 | 28.879 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04523 | 0.04523 | 0.04523 | 0.0 | 0.16 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.10787 | 0.10787 | 0.10787 | 0.0 | 0.37 Other | | 0.0108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94485016411, Press = 0.12212422262641 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13464.1 -13464.1 -13541.024 -13541.024 297.7043 297.7043 31338.531 31338.531 -2042.3758 -2042.3758 160000 -13466.874 -13466.874 -13541.208 -13541.208 287.68084 287.68084 31326.329 31326.329 -1073.8683 -1073.8683 Loop time of 28.2453 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.846 hours/ns, 35.404 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.114 | 28.114 | 28.114 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025152 | 0.025152 | 0.025152 | 0.0 | 0.09 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.094888 | 0.094888 | 0.094888 | 0.0 | 0.34 Other | | 0.01093 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945941869927, Press = 0.676800739755977 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13466.874 -13466.874 -13541.208 -13541.208 287.68084 287.68084 31326.329 31326.329 -1073.8683 -1073.8683 161000 -13463.366 -13463.366 -13540.82 -13540.82 299.7551 299.7551 31226.746 31226.746 7319.8439 7319.8439 Loop time of 28.7202 on 1 procs for 1000 steps with 2000 atoms Performance: 3.008 ns/day, 7.978 hours/ns, 34.819 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.577 | 28.577 | 28.577 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025033 | 0.025033 | 0.025033 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.08734 | 0.08734 | 0.08734 | 0.0 | 0.30 Other | | 0.03072 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.967414034528, Press = 0.757555525703423 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13463.366 -13463.366 -13540.82 -13540.82 299.7551 299.7551 31226.746 31226.746 7319.8439 7319.8439 162000 -13467.386 -13467.386 -13543.378 -13543.378 294.09497 294.09497 31300.638 31300.638 914.29784 914.29784 Loop time of 27.8008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.108 ns/day, 7.722 hours/ns, 35.970 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.675 | 27.675 | 27.675 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026262 | 0.026262 | 0.026262 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.08808 | 0.08808 | 0.08808 | 0.0 | 0.32 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 127992.0 ave 127992 max 127992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127992 Ave neighs/atom = 63.996000 Neighbor list builds = 0 Dangerous builds = 0 31312.251861739 LAMMPS calculation completed