LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 21829.4863178415 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_803527979660_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8208.0687 -8208.0687 -8288.9838 -8288.9838 313.15 313.15 21829.486 21829.486 3959.1902 3959.1902 1000 -8163.5082 -8163.5082 -8243.0358 -8243.0358 307.77977 307.77977 22416.668 22416.668 -2310.1542 -2310.1542 Loop time of 31.46 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.786 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 | 30.814 | 30.814 | 30.814 | 0.0 | 97.95 Neigh | 0.0956 | 0.0956 | 0.0956 | 0.0 | 0.30 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.41 Output | 0.00020025 | 0.00020025 | 0.00020025 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 1.13 Other | | 0.06416 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5494.00 ave 5494 max 5494 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: 340390.0 ave 340390 max 340390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340390 Ave neighs/atom = 170.19500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8163.5082 -8163.5082 -8243.0358 -8243.0358 307.77977 307.77977 22416.668 22416.668 -2310.1542 -2310.1542 2000 -8175.0371 -8175.0371 -8257.4331 -8257.4331 318.88086 318.88086 22332.986 22332.986 -67.029797 -67.029797 Loop time of 33.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.279 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 | 32.425 | 32.425 | 32.425 | 0.0 | 98.18 Neigh | 0.048879 | 0.048879 | 0.048879 | 0.0 | 0.15 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.40 Output | 0.00019222 | 0.00019222 | 0.00019222 | 0.0 | 0.00 Modify | 0.35624 | 0.35624 | 0.35624 | 0.0 | 1.08 Other | | 0.06516 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5472.00 ave 5472 max 5472 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: 345734.0 ave 345734 max 345734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345734 Ave neighs/atom = 172.86700 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8175.0371 -8175.0371 -8257.4331 -8257.4331 318.88086 318.88086 22332.986 22332.986 -67.029797 -67.029797 3000 -8185.4396 -8185.4396 -8265.2778 -8265.2778 308.9822 308.9822 22295.782 22295.782 -743.73181 -743.73181 Loop time of 32.486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.024 hours/ns, 30.783 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 | 31.891 | 31.891 | 31.891 | 0.0 | 98.17 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.16 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.40 Output | 0.00019296 | 0.00019296 | 0.00019296 | 0.0 | 0.00 Modify | 0.34974 | 0.34974 | 0.34974 | 0.0 | 1.08 Other | | 0.06481 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 348250.0 ave 348250 max 348250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348250 Ave neighs/atom = 174.12500 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 P1 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8193.6713 -8193.6713 -8268.2739 -8268.2739 288.71964 288.71964 22261.034 22261.034 647.88317 647.88317 4000 -8193.375 -8193.375 -8269.3743 -8269.3743 294.12514 294.12514 22291.865 22291.865 -2084.612 -2084.612 Loop time of 33.3779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.272 hours/ns, 29.960 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 | 32.773 | 32.773 | 32.773 | 0.0 | 98.19 Neigh | 0.047061 | 0.047061 | 0.047061 | 0.0 | 0.14 Comm | 0.13088 | 0.13088 | 0.13088 | 0.0 | 0.39 Output | 0.00023113 | 0.00023113 | 0.00023113 | 0.0 | 0.00 Modify | 0.36105 | 0.36105 | 0.36105 | 0.0 | 1.08 Other | | 0.06593 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 349544.0 ave 349544 max 349544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349544 Ave neighs/atom = 174.77200 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8193.375 -8193.375 -8269.3743 -8269.3743 294.12514 294.12514 22291.865 22291.865 -2084.612 -2084.612 5000 -8191.9477 -8191.9477 -8269.2131 -8269.2131 299.0249 299.0249 22280.914 22280.914 -1431.6134 -1431.6134 Loop time of 33.257 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.069 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 | 32.692 | 32.692 | 32.692 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13121 | 0.13121 | 0.13121 | 0.0 | 0.39 Output | 0.00015826 | 0.00015826 | 0.00015826 | 0.0 | 0.00 Modify | 0.36663 | 0.36663 | 0.36663 | 0.0 | 1.10 Other | | 0.06653 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493.00 ave 5493 max 5493 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: 348950.0 ave 348950 max 348950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348950 Ave neighs/atom = 174.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.088770524853, Press = -911.018371014205 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8191.9477 -8191.9477 -8269.2131 -8269.2131 299.0249 299.0249 22280.914 22280.914 -1431.6134 -1431.6134 6000 -8197.0675 -8197.0675 -8270.9141 -8270.9141 285.79395 285.79395 22226.917 22226.917 2050.2507 2050.2507 Loop time of 33.0749 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.187 hours/ns, 30.234 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 | 32.503 | 32.503 | 32.503 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13003 | 0.13003 | 0.13003 | 0.0 | 0.39 Output | 0.00015524 | 0.00015524 | 0.00015524 | 0.0 | 0.00 Modify | 0.37551 | 0.37551 | 0.37551 | 0.0 | 1.14 Other | | 0.06585 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496.00 ave 5496 max 5496 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: 349320.0 ave 349320 max 349320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349320 Ave neighs/atom = 174.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.225817714689, Press = -73.7766817822515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8197.0675 -8197.0675 -8270.9141 -8270.9141 285.79395 285.79395 22226.917 22226.917 2050.2507 2050.2507 7000 -8191.9586 -8191.9586 -8268.7393 -8268.7393 297.14934 297.14934 22215.998 22215.998 4131.9364 4131.9364 Loop time of 33.491 on 1 procs for 1000 steps with 2000 atoms Performance: 2.580 ns/day, 9.303 hours/ns, 29.859 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 | 32.912 | 32.912 | 32.912 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.39 Output | 0.00016062 | 0.00016062 | 0.00016062 | 0.0 | 0.00 Modify | 0.38182 | 0.38182 | 0.38182 | 0.0 | 1.14 Other | | 0.06658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 350288.0 ave 350288 max 350288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350288 Ave neighs/atom = 175.14400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.068023895336, Press = -29.897269470459 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8191.9586 -8191.9586 -8268.7393 -8268.7393 297.14934 297.14934 22215.998 22215.998 4131.9364 4131.9364 8000 -8190.9871 -8190.9871 -8270.0965 -8270.0965 306.16143 306.16143 22254.823 22254.823 849.30534 849.30534 Loop time of 33.3368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.592 ns/day, 9.260 hours/ns, 29.997 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 | 32.762 | 32.762 | 32.762 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13011 | 0.13011 | 0.13011 | 0.0 | 0.39 Output | 0.0001566 | 0.0001566 | 0.0001566 | 0.0 | 0.00 Modify | 0.37971 | 0.37971 | 0.37971 | 0.0 | 1.14 Other | | 0.06531 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 350056.0 ave 350056 max 350056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350056 Ave neighs/atom = 175.02800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.330214895798, Press = 7.08443140767198 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8190.9871 -8190.9871 -8270.0965 -8270.0965 306.16143 306.16143 22254.823 22254.823 849.30534 849.30534 9000 -8194.5036 -8194.5036 -8268.7204 -8268.7204 287.22686 287.22686 22257.147 22257.147 772.78009 772.78009 Loop time of 33.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.178 hours/ns, 30.266 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 | 32.472 | 32.472 | 32.472 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12969 | 0.12969 | 0.12969 | 0.0 | 0.39 Output | 0.00015312 | 0.00015312 | 0.00015312 | 0.0 | 0.00 Modify | 0.37306 | 0.37306 | 0.37306 | 0.0 | 1.13 Other | | 0.06507 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349510.0 ave 349510 max 349510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349510 Ave neighs/atom = 174.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.530181460245, Press = 5.3494561376341 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8194.5036 -8194.5036 -8268.7204 -8268.7204 287.22686 287.22686 22257.147 22257.147 772.78009 772.78009 10000 -8188.6151 -8188.6151 -8267.1418 -8267.1418 303.90654 303.90654 22276.169 22276.169 -430.37517 -430.37517 Loop time of 33.8584 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.535 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 | 33.272 | 33.272 | 33.272 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.39 Output | 0.00015337 | 0.00015337 | 0.00015337 | 0.0 | 0.00 Modify | 0.38707 | 0.38707 | 0.38707 | 0.0 | 1.14 Other | | 0.06661 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349638.0 ave 349638 max 349638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349638 Ave neighs/atom = 174.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.083217046773, Press = -2.84613569812796 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8188.6151 -8188.6151 -8267.1418 -8267.1418 303.90654 303.90654 22276.169 22276.169 -430.37517 -430.37517 11000 -8193.0461 -8193.0461 -8268.8637 -8268.8637 293.42211 293.42211 22252.506 22252.506 1003.1867 1003.1867 Loop time of 33.5375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.576 ns/day, 9.316 hours/ns, 29.817 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 | 32.959 | 32.959 | 32.959 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.39 Output | 0.00020072 | 0.00020072 | 0.00020072 | 0.0 | 0.00 Modify | 0.38004 | 0.38004 | 0.38004 | 0.0 | 1.13 Other | | 0.06612 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 349580.0 ave 349580 max 349580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349580 Ave neighs/atom = 174.79000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.273784340535, Press = -1.44570941695818 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8193.0461 -8193.0461 -8268.8637 -8268.8637 293.42211 293.42211 22252.506 22252.506 1003.1867 1003.1867 12000 -8189.9469 -8189.9469 -8267.0495 -8267.0495 298.39486 298.39486 22262.184 22262.184 1014.1927 1014.1927 Loop time of 33.3323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.001 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 | 32.757 | 32.757 | 32.757 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13061 | 0.13061 | 0.13061 | 0.0 | 0.39 Output | 0.00015178 | 0.00015178 | 0.00015178 | 0.0 | 0.00 Modify | 0.3789 | 0.3789 | 0.3789 | 0.0 | 1.14 Other | | 0.06594 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349410.0 ave 349410 max 349410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349410 Ave neighs/atom = 174.70500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.734434370274, Press = -0.759333410228119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8189.9469 -8189.9469 -8267.0495 -8267.0495 298.39486 298.39486 22262.184 22262.184 1014.1927 1014.1927 13000 -8191.3978 -8191.3978 -8268.4436 -8268.4436 298.17546 298.17546 22281.973 22281.973 -1161.6098 -1161.6098 Loop time of 32.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.333 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 | 32.39 | 32.39 | 32.39 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12971 | 0.12971 | 0.12971 | 0.0 | 0.39 Output | 0.00015592 | 0.00015592 | 0.00015592 | 0.0 | 0.00 Modify | 0.38073 | 0.38073 | 0.38073 | 0.0 | 1.15 Other | | 0.06617 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 349422.0 ave 349422 max 349422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349422 Ave neighs/atom = 174.71100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.678105126043, Press = 6.72948509865896 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8191.3978 -8191.3978 -8268.4436 -8268.4436 298.17546 298.17546 22281.973 22281.973 -1161.6098 -1161.6098 14000 -8193.5017 -8193.5017 -8268.5685 -8268.5685 290.51638 290.51638 22286.074 22286.074 -1583.7346 -1583.7346 Loop time of 33.2624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.240 hours/ns, 30.064 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 | 32.688 | 32.688 | 32.688 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.39 Output | 0.00015734 | 0.00015734 | 0.00015734 | 0.0 | 0.00 Modify | 0.37897 | 0.37897 | 0.37897 | 0.0 | 1.14 Other | | 0.06583 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 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: 349568.0 ave 349568 max 349568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349568 Ave neighs/atom = 174.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.717433266636, Press = 3.20745357168649 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8193.5017 -8193.5017 -8482 -8279.8482 263.25771 263.25771 22240.616 22240.616 -563.64494 -563.64494 15000 -8215.7939 -8215.7939 -8280.8171 -8280.8171 251.64646 251.64646 22246.228 22246.228 -944.60202 -944.60202 Loop time of 33.8003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.556 ns/day, 9.389 hours/ns, 29.586 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 | 33.212 | 33.212 | 33.212 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13289 | 0.13289 | 0.13289 | 0.0 | 0.39 Output | 0.00015579 | 0.00015579 | 0.00015579 | 0.0 | 0.00 Modify | 0.389 | 0.389 | 0.389 | 0.0 | 1.15 Other | | 0.0658 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 350756.0 ave 350756 max 350756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350756 Ave neighs/atom = 175.37800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.481211599527, Press = 3.28969547045786 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8215.7939 -8215.7939 -8280.8171 -8280.8171 251.64646 251.64646 22246.228 22246.228 -944.60202 -944.60202 16000 -8212.5961 -8212.5961 -8278.757 -8278.757 256.04974 256.04974 22239.909 22239.909 -151.32437 -151.32437 Loop time of 33.2205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.228 hours/ns, 30.102 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 | 32.646 | 32.646 | 32.646 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13038 | 0.13038 | 0.13038 | 0.0 | 0.39 Output | 0.00019358 | 0.00019358 | 0.00019358 | 0.0 | 0.00 Modify | 0.37782 | 0.37782 | 0.37782 | 0.0 | 1.14 Other | | 0.06587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 351102.0 ave 351102 max 351102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351102 Ave neighs/atom = 175.55100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.561984337897, Press = 0.00894737312797088 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8212.5961 -8212.5961 -8278.757 -8278.757 256.04974 256.04974 22239.909 22239.909 -151.32437 -151.32437 17000 -8215.8538 -8215.8538 -8280.3024 -8280.3024 249.42301 249.42301 22222.177 22222.177 1065.5499 1065.5499 Loop time of 33.8259 on 1 procs for 1000 steps with 2000 atoms Performance: 2.554 ns/day, 9.396 hours/ns, 29.563 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 | 33.239 | 33.239 | 33.239 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13349 | 0.13349 | 0.13349 | 0.0 | 0.39 Output | 0.00018696 | 0.00018696 | 0.00018696 | 0.0 | 0.00 Modify | 0.38727 | 0.38727 | 0.38727 | 0.0 | 1.14 Other | | 0.06604 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 351014.0 ave 351014 max 351014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351014 Ave neighs/atom = 175.50700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.597095730562, Press = 1.46331965866585 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8215.8538 -8215.8538 -8280.3024 -8280.3024 249.42301 249.42301 22222.177 22222.177 1065.5499 1065.5499 18000 -8214.511 -8214.511 -8281.4264 -8281.4264 258.96945 258.96945 22213.563 22213.563 1398.7423 1398.7423 Loop time of 33.9522 on 1 procs for 1000 steps with 2000 atoms Performance: 2.545 ns/day, 9.431 hours/ns, 29.453 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 | 33.364 | 33.364 | 33.364 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1341 | 0.1341 | 0.1341 | 0.0 | 0.39 Output | 0.00015618 | 0.00015618 | 0.00015618 | 0.0 | 0.00 Modify | 0.38763 | 0.38763 | 0.38763 | 0.0 | 1.14 Other | | 0.06581 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5554.00 ave 5554 max 5554 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: 351484.0 ave 351484 max 351484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351484 Ave neighs/atom = 175.74200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.803095596045, Press = 0.889819232967096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8214.511 -8214.511 -8281.4264 -8281.4264 258.96945 258.96945 22213.563 22213.563 1398.7423 1398.7423 19000 -8214.1361 -8214.1361 -8278.413 -8278.413 248.75821 248.75821 22237.941 22237.941 128.50259 128.50259 Loop time of 33.7168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.563 ns/day, 9.366 hours/ns, 29.659 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 | 33.133 | 33.133 | 33.133 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.39 Output | 0.00015522 | 0.00015522 | 0.00015522 | 0.0 | 0.00 Modify | 0.3856 | 0.3856 | 0.3856 | 0.0 | 1.14 Other | | 0.06637 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 351554.0 ave 351554 max 351554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351554 Ave neighs/atom = 175.77700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.748040445858, Press = 2.05081438842014 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8214.1361 -8214.1361 -8278.413 -8278.413 248.75821 248.75821 22237.941 22237.941 128.50259 128.50259 20000 -8215.3641 -8215.3641 -8281.9175 -8281.9175 257.56839 257.56839 22233.078 22233.078 -897.5106 -897.5106 Loop time of 32.864 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.129 hours/ns, 30.428 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 | 32.299 | 32.299 | 32.299 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1291 | 0.1291 | 0.1291 | 0.0 | 0.39 Output | 0.00016584 | 0.00016584 | 0.00016584 | 0.0 | 0.00 Modify | 0.36995 | 0.36995 | 0.36995 | 0.0 | 1.13 Other | | 0.06608 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544.00 ave 5544 max 5544 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: 351112.0 ave 351112 max 351112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351112 Ave neighs/atom = 175.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.70185968829, Press = -1.42803607502762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8215.3641 -8215.3641 -8281.9175 -8281.9175 257.56839 257.56839 22233.078 22233.078 -897.5106 -897.5106 21000 -8213.1664 -8213.1664 -8278.6015 -8278.6015 253.24065 253.24065 22265.782 22265.782 -2384.3418 -2384.3418 Loop time of 33.1444 on 1 procs for 1000 steps with 2000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.171 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 | 32.575 | 32.575 | 32.575 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13058 | 0.13058 | 0.13058 | 0.0 | 0.39 Output | 0.00016626 | 0.00016626 | 0.00016626 | 0.0 | 0.00 Modify | 0.37351 | 0.37351 | 0.37351 | 0.0 | 1.13 Other | | 0.06547 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5540.00 ave 5540 max 5540 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: 351340.0 ave 351340 max 351340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351340 Ave neighs/atom = 175.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.66068826337, Press = 0.461392124303284 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8213.1664 -8213.1664 -8278.6015 -8278.6015 253.24065 253.24065 22265.782 22265.782 -2384.3418 -2384.3418 22000 -8216.7979 -8216.7979 -8281.566 -8281.566 250.65928 250.65928 22195.443 22195.443 2422.2588 2422.2588 Loop time of 33.4059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.279 hours/ns, 29.935 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 | 32.83 | 32.83 | 32.83 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.39 Output | 0.00015395 | 0.00015395 | 0.00015395 | 0.0 | 0.00 Modify | 0.37836 | 0.37836 | 0.37836 | 0.0 | 1.13 Other | | 0.06607 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350744.0 ave 350744 max 350744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350744 Ave neighs/atom = 175.37200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.625625754819, Press = 3.85621110041526 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8216.7979 -8216.7979 -8281.566 -8281.566 250.65928 250.65928 22195.443 22195.443 2422.2588 2422.2588 23000 -8212.5955 -8212.5955 -8279.2256 -8279.2256 257.8656 257.8656 22254.649 22254.649 -1516.5088 -1516.5088 Loop time of 33.3663 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.268 hours/ns, 29.970 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 | 32.793 | 32.793 | 32.793 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12977 | 0.12977 | 0.12977 | 0.0 | 0.39 Output | 0.00015369 | 0.00015369 | 0.00015369 | 0.0 | 0.00 Modify | 0.37661 | 0.37661 | 0.37661 | 0.0 | 1.13 Other | | 0.06633 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 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: 352046.0 ave 352046 max 352046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352046 Ave neighs/atom = 176.02300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.614131319716, Press = 0.803023728024935 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8212.5955 -8212.5955 -8279.2256 -8279.2256 257.8656 257.8656 22254.649 22254.649 -1516.5088 -1516.5088 24000 -8216.2624 -8216.2624 -8280.5861 -8280.5861 248.93949 248.93949 22231.88 22231.88 -6.4897989 -6.4897989 Loop time of 33.7628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.379 hours/ns, 29.618 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 | 33.18 | 33.18 | 33.18 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13291 | 0.13291 | 0.13291 | 0.0 | 0.39 Output | 0.00015154 | 0.00015154 | 0.00015154 | 0.0 | 0.00 Modify | 0.38401 | 0.38401 | 0.38401 | 0.0 | 1.14 Other | | 0.06605 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5545.00 ave 5545 max 5545 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: 350738.0 ave 350738 max 350738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350738 Ave neighs/atom = 175.36900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.714577175082, Press = 1.48967838948029 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8216.2624 -8216.2624 -8280.5861 -8280.5861 248.93949 248.93949 22231.88 22231.88 -6.4897989 -6.4897989 25000 -8213.7698 -8213.7698 -8278.6662 -8278.6662 251.15547 251.15547 22243.46 22243.46 -376.65084 -376.65084 Loop time of 33.4123 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.281 hours/ns, 29.929 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 | 32.839 | 32.839 | 32.839 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1305 | 0.1305 | 0.1305 | 0.0 | 0.39 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.37689 | 0.37689 | 0.37689 | 0.0 | 1.13 Other | | 0.06557 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529.00 ave 5529 max 5529 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: 351076.0 ave 351076 max 351076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351076 Ave neighs/atom = 175.53800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.677373953434, Press = 0.32216233777411 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8213.7698 -8213.7698 -8278.6662 -8278.6662 251.15547 251.15547 22243.46 22243.46 -376.65084 -376.65084 26000 -8218.7291 -8218.7291 -8281.4859 -8281.4859 242.87526 242.87526 22217.933 22217.933 938.34251 938.34251 Loop time of 32.99 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.164 hours/ns, 30.312 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 | 32.418 | 32.418 | 32.418 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.40 Output | 0.00042737 | 0.00042737 | 0.00042737 | 0.0 | 0.00 Modify | 0.37606 | 0.37606 | 0.37606 | 0.0 | 1.14 Other | | 0.06517 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 350996.0 ave 350996 max 350996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350996 Ave neighs/atom = 175.49800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.606764244633, Press = 0.462854839325115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8218.7291 -8218.7291 -8281.4859 -8281.4859 242.87526 242.87526 22217.933 22217.933 938.34251 938.34251 27000 -8214.0146 -8214.0146 -8278.018 -8278.018 247.69974 247.69974 22245.59 22245.59 -426.09011 -426.09011 Loop time of 33.3234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.593 ns/day, 9.256 hours/ns, 30.009 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 | 32.752 | 32.752 | 32.752 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.39 Output | 0.00015862 | 0.00015862 | 0.00015862 | 0.0 | 0.00 Modify | 0.37425 | 0.37425 | 0.37425 | 0.0 | 1.12 Other | | 0.06615 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 351742.0 ave 351742 max 351742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351742 Ave neighs/atom = 175.87100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521042381317, Press = 2.0056514347105 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8214.0146 -8214.0146 -8278.018 -8278.018 247.69974 247.69974 22245.59 22245.59 -426.09011 -426.09011 28000 -8217.5162 -8217.5162 -8282.7375 -8282.7375 252.41318 252.41318 22193.435 22193.435 2381.536 2381.536 Loop time of 33.647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.568 ns/day, 9.346 hours/ns, 29.720 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 | 33.067 | 33.067 | 33.067 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13148 | 0.13148 | 0.13148 | 0.0 | 0.39 Output | 0.000154 | 0.000154 | 0.000154 | 0.0 | 0.00 Modify | 0.38208 | 0.38208 | 0.38208 | 0.0 | 1.14 Other | | 0.06603 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 350884.0 ave 350884 max 350884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350884 Ave neighs/atom = 175.44200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.459768561702, Press = 0.0897769505508876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8217.5162 -8217.5162 -8282.7375 -8282.7375 252.41318 252.41318 22193.435 22193.435 2381.536 2381.536 29000 -8214.4699 -8214.4699 -8279.7592 -8279.7592 252.67652 252.67652 22248.758 22248.758 -815.61324 -815.61324 Loop time of 34.6389 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.869 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 | 34.032 | 34.032 | 34.032 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13636 | 0.13636 | 0.13636 | 0.0 | 0.39 Output | 0.00015981 | 0.00015981 | 0.00015981 | 0.0 | 0.00 Modify | 0.40303 | 0.40303 | 0.40303 | 0.0 | 1.16 Other | | 0.06721 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5538.00 ave 5538 max 5538 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: 351590.0 ave 351590 max 351590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351590 Ave neighs/atom = 175.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.43879698616, Press = 2.10204311125321 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8214.4699 -8214.4699 -8279.7592 -8279.7592 252.67652 252.67652 22248.758 22248.758 -815.61324 -815.61324 30000 -8218.183 -8218.183 -8282.4858 -8282.4858 248.85835 248.85835 22204.816 22204.816 1405.3267 1405.3267 Loop time of 32.7657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.102 hours/ns, 30.520 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 | 32.203 | 32.203 | 32.203 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.39 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.00 Modify | 0.369 | 0.369 | 0.369 | 0.0 | 1.13 Other | | 0.0652 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5544.00 ave 5544 max 5544 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: 351034.0 ave 351034 max 351034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351034 Ave neighs/atom = 175.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.343131047771, Press = -0.554710647724687 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8218.183 -8218.183 -8282.4858 -8282.4858 248.85835 248.85835 22204.816 22204.816 1405.3267 1405.3267 31000 -8216.7762 -8216.7762 -8281.0714 -8281.0714 248.82895 248.82895 22269.084 22269.084 -3328.9814 -3328.9814 Loop time of 33.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.187 hours/ns, 30.237 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 | 32.501 | 32.501 | 32.501 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.39 Output | 0.00025506 | 0.00025506 | 0.00025506 | 0.0 | 0.00 Modify | 0.37502 | 0.37502 | 0.37502 | 0.0 | 1.13 Other | | 0.06601 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 351560.0 ave 351560 max 351560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351560 Ave neighs/atom = 175.78000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.304544595899, Press = -0.562843962842694 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8216.7762 -8216.7762 -8281.0714 -8281.0714 248.82895 248.82895 22269.084 22269.084 -3328.9814 -3328.9814 32000 -8214.484 -8214.484 -8279.75 -8279.75 252.58602 252.58602 22182.8 22182.8 4422.2247 4422.2247 Loop time of 33.4169 on 1 procs for 1000 steps with 2000 atoms Performance: 2.586 ns/day, 9.282 hours/ns, 29.925 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 | 32.837 | 32.837 | 32.837 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.39 Output | 0.00015645 | 0.00015645 | 0.00015645 | 0.0 | 0.00 Modify | 0.38175 | 0.38175 | 0.38175 | 0.0 | 1.14 Other | | 0.06639 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 350402.0 ave 350402 max 350402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350402 Ave neighs/atom = 175.20100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.278423551268, Press = 3.24127676956647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8214.484 -8214.484 -8279.75 -8279.75 252.58602 252.58602 22182.8 22182.8 4422.2247 4422.2247 33000 -8215.5198 -8215.5198 -8281.2779 -8281.2779 254.49031 254.49031 22250.492 22250.492 -1889.4268 -1889.4268 Loop time of 33.463 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.295 hours/ns, 29.884 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 | 32.886 | 32.886 | 32.886 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.39 Output | 0.00015599 | 0.00015599 | 0.00015599 | 0.0 | 0.00 Modify | 0.38027 | 0.38027 | 0.38027 | 0.0 | 1.14 Other | | 0.06617 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537.00 ave 5537 max 5537 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: 352000.0 ave 352000 max 352000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 352000 Ave neighs/atom = 176.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.363432046094, Press = -0.174171492364979 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8215.5198 -8215.5198 -8281.2779 -8281.2779 254.49031 254.49031 22250.492 22250.492 -1889.4268 -1889.4268 34000 -8214.6036 -8214.6036 -8281.5073 -8281.5073 258.92434 258.92434 22241.732 22241.732 -1106.4507 -1106.4507 Loop time of 33.3314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.002 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 | 32.757 | 32.757 | 32.757 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 0.39 Output | 0.00015165 | 0.00015165 | 0.00015165 | 0.0 | 0.00 Modify | 0.37659 | 0.37659 | 0.37659 | 0.0 | 1.13 Other | | 0.0664 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 350970.0 ave 350970 max 350970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350970 Ave neighs/atom = 175.48500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.356955461176, Press = 2.23674175441238 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8214.6036 -8214.6036 -8281.5073 -8281.5073 258.92434 258.92434 22241.732 22241.732 -1106.4507 -1106.4507 35000 -8216.7497 -8216.7497 -8281.6996 -8281.6996 251.36289 251.36289 22201.291 22201.291 2335.7825 2335.7825 Loop time of 32.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.394 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 | 32.334 | 32.334 | 32.334 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12963 | 0.12963 | 0.12963 | 0.0 | 0.39 Output | 0.00015216 | 0.00015216 | 0.00015216 | 0.0 | 0.00 Modify | 0.37118 | 0.37118 | 0.37118 | 0.0 | 1.13 Other | | 0.06574 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350908.0 ave 350908 max 350908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350908 Ave neighs/atom = 175.45400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.310047175751, Press = -0.436739195284194 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8216.7497 -8216.7497 -8281.6996 -8281.6996 251.36289 251.36289 22201.291 22201.291 2335.7825 2335.7825 36000 -8216.531 -8216.531 -8280.2509 -8280.2509 246.60241 246.60241 22260.978 22260.978 -2374.7546 -2374.7546 Loop time of 33.098 on 1 procs for 1000 steps with 2000 atoms Performance: 2.610 ns/day, 9.194 hours/ns, 30.213 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 | 32.527 | 32.527 | 32.527 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13079 | 0.13079 | 0.13079 | 0.0 | 0.40 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.37489 | 0.37489 | 0.37489 | 0.0 | 1.13 Other | | 0.0655 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 351520.0 ave 351520 max 351520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 351520 Ave neighs/atom = 175.76000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.248944810913, Press = 1.01199429508964 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8216.531 -8216.531 -8280.2509 -8280.2509 246.60241 246.60241 22260.978 22260.978 -2374.7546 -2374.7546 37000 -8212.8619 -8212.8619 -8279.8788 -8279.8788 259.36247 259.36247 22192.492 22192.492 3572.2626 3572.2626 Loop time of 32.6576 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.072 hours/ns, 30.62urs/ns, 29.796 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 | 32.973 | 32.973 | 32.973 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.39 Output | 0.00020439 | 0.00020439 | 0.00020439 | 0.0 | 0.00 Modify | 0.38975 | 0.38975 | 0.38975 | 0.0 | 1.16 Other | | 0.06676 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349668.0 ave 349668 max 349668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349668 Ave neighs/atom = 174.83400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.899065516813, Press = -0.924567778246759 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8194.7616 -8194.7616 -8269.1966 -8269.1966 288.07121 288.07121 22213.181 22213.181 4398.1033 4398.1033 38000 -8190.6508 -8190.6508 -8266.652 -8266.652 294.13256 294.13256 22250.108 22250.108 2005.2288 2005.2288 Loop time of 33.0188 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.172 hours/ns, 30.286 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 | 32.453 | 32.453 | 32.453 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.39 Output | 0.0001573 | 0.0001573 | 0.0001573 | 0.0 | 0.00 Modify | 0.37267 | 0.37267 | 0.37267 | 0.0 | 1.13 Other | | 0.06606 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 350286.0 ave 350286 max 350286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350286 Ave neighs/atom = 175.14300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.873084528045, Press = 1.03518862095159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8190.6508 -8190.6508 -8266.652 -8266.652 294.13256 294.13256 22250.108 22250.108 2005.2288 2005.2288 39000 -8193.7642 -8193.7642 -8267.2273 -8267.2273 284.30963 284.30963 22258.688 22258.688 1046.1169 1046.1169 Loop time of 32.4787 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.789 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 | 31.917 | 31.917 | 31.917 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12674 | 0.12674 | 0.12674 | 0.0 | 0.39 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.36929 | 0.36929 | 0.36929 | 0.0 | 1.14 Other | | 0.06536 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349938.0 ave 349938 max 349938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349938 Ave neighs/atom = 174.96900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.91992461934, Press = -0.709446763626809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8193.7642 -8193.7642 -8267.2273 -8267.2273 284.30963 284.30963 22258.688 22258.688 1046.1169 1046.1169 40000 -8189.2115 -8189.2115 -8267.1045 -8267.1045 301.45411 301.45411 22260.122 22260.122 1067.0513 1067.0513 Loop time of 33.1907 on 1 procs for 1000 steps with 2000 atoms Performance: 2.603 ns/day, 9.220 hours/ns, 30.129 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 | 32.614 | 32.614 | 32.614 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.40 Output | 0.00015608 | 0.00015608 | 0.00015608 | 0.0 | 0.00 Modify | 0.37813 | 0.37813 | 0.37813 | 0.0 | 1.14 Other | | 0.06622 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5532.00 ave 5532 max 5532 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: 349526.0 ave 349526 max 349526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349526 Ave neighs/atom = 174.76300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.934096604926, Press = -0.942848764379554 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8189.2115 -8189.2115 -8267.1045 -8267.1045 301.45411 301.45411 22260.122 22260.122 1067.0513 1067.0513 41000 -8194.6117 -8194.6117 -8268.2193 -8268.2193 284.86924 284.86924 22220.951 22220.951 3822.6479 3822.6479 Loop time of 32.4713 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.796 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 | 31.909 | 31.909 | 31.909 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.39 Output | 0.00015685 | 0.00015685 | 0.00015685 | 0.0 | 0.00 Modify | 0.36814 | 0.36814 | 0.36814 | 0.0 | 1.13 Other | | 0.06584 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349518.0 ave 349518 max 349518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349518 Ave neighs/atom = 174.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.936027463251, Press = -1.19639250029926 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8194.6117 -8194.6117 -8268.2193 -8268.2193 284.86924 284.86924 22220.951 22220.951 3822.6479 3822.6479 42000 -8191.9035 -8191.9035 -8268.7982 -8268.7982 297.59044 297.59044 22236.795 22236.795 2597.0312 2597.0312 Loop time of 33.0151 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.171 hours/ns, 30.289 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 | 32.445 | 32.445 | 32.445 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12931 | 0.12931 | 0.12931 | 0.0 | 0.39 Output | 0.0001484 | 0.0001484 | 0.0001484 | 0.0 | 0.00 Modify | 0.37501 | 0.37501 | 0.37501 | 0.0 | 1.14 Other | | 0.06587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 350376.0 ave 350376 max 350376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350376 Ave neighs/atom = 175.18800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.95815368627, Press = -0.26823610261629 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8191.9035 -8191.9035 -8268.7982 -8268.7982 297.59044 297.59044 22236.795 22236.795 2597.0312 2597.0312 43000 -8195.1891 -8195.1891 -8270.4815 -8270.4815 291.38932 291.38932 22246.131 22246.131 1107.6965 1107.6965 Loop time of 33.0873 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.223 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 | 32.512 | 32.512 | 32.512 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.40 Output | 0.00015682 | 0.00015682 | 0.00015682 | 0.0 | 0.00 Modify | 0.37788 | 0.37788 | 0.37788 | 0.0 | 1.14 Other | | 0.06659 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 350048.0 ave 350048 max 350048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350048 Ave neighs/atom = 175.02400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.874727408483, Press = 1.05967826044295 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8195.1891 -8195.1891 -8270.4815 -8270.4815 291.38932 291.38932 22246.131 22246.131 1107.6965 1107.6965 44000 -8193.0634 -8193.0634 -8269.089 -8269.089 294.22667 294.22667 22273.591 22273.591 -1229.9929 -1229.9929 Loop time of 32.826 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.118 hours/ns, 30.464 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 | 32.254 | 32.254 | 32.254 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12939 | 0.12939 | 0.12939 | 0.0 | 0.39 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.00 Modify | 0.37543 | 0.37543 | 0.37543 | 0.0 | 1.14 Other | | 0.0665 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 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: 349998.0 ave 349998 max 349998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349998 Ave neighs/atom = 174.99900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.827835924888, Press = 0.454162039037589 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8193.0634 -8193.0634 -8269.089 -8269.089 294.22667 294.22667 22273.591 22273.591 -1229.9929 -1229.9929 45000 -8192.3119 -8192.3119 -8268.3046 -8268.3046 294.09959 294.09959 22261.626 22261.626 398.48068 398.48068 Loop time of 32.8676 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.130 hours/ns, 30.425 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 | 32.299 | 32.299 | 32.299 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.39 Output | 0.00014876 | 0.00014876 | 0.00014876 | 0.0 | 0.00 Modify | 0.37363 | 0.37363 | 0.37363 | 0.0 | 1.14 Other | | 0.06537 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5502.00 ave 5502 max 5502 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: 349510.0 ave 349510 max 349510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349510 Ave neighs/atom = 174.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.799777409006, Press = -0.511783341664407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8192.3119 -8192.3119 -8268.3046 -8268.3046 294.09959 294.09959 22261.626 22261.626 398.48068 398.48068 46000 -8193.327 -8193.327 -8269.2088 -8269.2088 293.67043 293.67043 22260.143 22260.143 554.39682 554.39682 Loop time of 33.6295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.569 ns/day, 9.342 hours/ns, 29.736 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 | 33.04 | 33.04 | 33.04 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.39 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.39011 | 0.39011 | 0.39011 | 0.0 | 1.16 Other | | 0.06653 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 349692.0 ave 349692 max 349692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349692 Ave neighs/atom = 174.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.808003893879, Press = -0.832535012053429 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8193.327 -8193.327 -8269.2088 -8269.2088 293.67043 293.67043 22260.143 22260.143 554.39682 554.39682 47000 -8189.4165 -8189.4165 -8268.1077 -8268.1077 304.54342 304.54342 22293.135 22293.135 -2050.9202 -2050.9202 Loop time of 33.255 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.238 hours/ns, 30.071 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 | 32.68 | 32.68 | 32.68 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13007 | 0.13007 | 0.13007 | 0.0 | 0.39 Output | 0.0001547 | 0.0001547 | 0.0001547 | 0.0 | 0.00 Modify | 0.37887 | 0.37887 | 0.37887 | 0.0 | 1.14 Other | | 0.06564 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 349956.0 ave 349956 max 349956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349956 Ave neighs/atom = 174.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.794887964265, Press = -0.775529062127382 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8189.4165 -8189.4165 -8268.1077 -8268.1077 304.54342 304.54342 22293.135 22293.135 -2050.9202 -2050.9202 48000 -8194.8562 -8194.8562 -8269.208 -8269.208 287.74951 287.74951 22298.181 22298.181 -2408.3371 -2408.3371 Loop time of 32.5008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.028 hours/ns, 30.768 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 | 31.941 | 31.941 | 31.941 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.39 Output | 0.00015505 | 0.00015505 | 0.00015505 | 0.0 | 0.00 Modify | 0.36654 | 0.36654 | 0.36654 | 0.0 | 1.13 Other | | 0.06586 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349094.0 ave 349094 max 349094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349094 Ave neighs/atom = 174.54700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.814301605366, Press = -1.69290396152626 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8194.8562 -8194.8562 -8269.208 -8269.208 287.74951 287.74951 22298.181 22298.181 -2408.3371 -2408.3371 49000 -8190.5797 -8190.5797 -8266.0118 -8266.0118 291.92966 291.92966 22285.589 22285.589 -1116.153 -1116.153 Loop time of 32.6083 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.058 hours/ns, 30.667 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 | 32.043 | 32.043 | 32.043 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.40 Output | 0.00016125 | 0.00016125 | 0.00016125 | 0.0 | 0.00 Modify | 0.36982 | 0.36982 | 0.36982 | 0.0 | 1.13 Other | | 0.06598 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349078.0 ave 349078 max 349078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349078 Ave neighs/atom = 174.53900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.840027597021, Press = -2.6877235366265 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8190.5797 -8190.5797 -8266.0118 -8266.0118 291.92966 291.92966 22285.589 22285.589 -1116.153 -1116.153 50000 -8194.8129 -8194.8129 -8269.4044 -8269.4044 288.67666 288.67666 22248.937 22248.937 1073.0608 1073.0608 Loop time of 33.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 2.614 ns/day, 9.180 hours/ns, 30.260 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 | 32.475 | 32.475 | 32.475 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.39 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.37636 | 0.37636 | 0.37636 | 0.0 | 1.14 Other | | 0.06617 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349006.0 ave 349006 max 349006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349006 Ave neighs/atom = 174.50300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.874817532458, Press = -1.42862042663182 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8194.8129 -8194.8129 -8269.4044 -8269.4044 288.67666 288.67666 22248.937 22248.937 1073.0608 1073.0608 51000 -8192.7959 -8192.7959 -8267.712 -8267.712 289.9329 289.9329 22255.273 22255.273 1122.7711 1122.7711 Loop time of 34.2277 on 1 procs for 1000 steps with 2000 atoms Performance: 2.524 ns/day, 9.508 hours/ns, 29.216 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 | 33.636 | 33.636 | 33.636 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.39 Output | 0.00021403 | 0.00021403 | 0.00021403 | 0.0 | 0.00 Modify | 0.39129 | 0.39129 | 0.39129 | 0.0 | 1.14 Other | | 0.06661 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349964.0 ave 349964 max 349964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349964 Ave neighs/atom = 174.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.874927712798, Press = -0.417892763720028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8192.7959 -8192.7959 -8267.712 -8267.712 289.9329 289.9329 22255.273 22255.273 1122.7711 1122.7711 52000 -8190.8873 -8190.8873 -8267.5072 -8267.5072 296.52718 296.52718 22283.231 22283.231 -679.88616 -679.88616 Loop time of 32.8208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.117 hours/ns, 30.469 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 | 32.254 | 32.254 | 32.254 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1286 | 0.1286 | 0.1286 | 0.0 | 0.39 Output | 0.0001563 | 0.0001563 | 0.0001563 | 0.0 | 0.00 Modify | 0.37196 | 0.37196 | 0.37196 | 0.0 | 1.13 Other | | 0.06591 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349880.0 ave 349880 max 349880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349880 Ave neighs/atom = 174.94000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.857517677427, Press = 0.2033156743777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8190.8873 -8190.8873 -8267.5072 -8267.5072 296.52718 296.52718 22283.231 22283.231 -679.88616 -679.88616 53000 -8194.8194 -8194.8194 -8270.1144 -8270.1144 291.39947 291.39947 22265.625 22265.625 -403.44913 -403.44913 Loop time of 34.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.527 ns/day, 9.498 hours/ns, 29.245 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 | 33.597 | 33.597 | 33.597 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.39 Output | 0.00019973 | 0.00019973 | 0.00019973 | 0.0 | 0.00 Modify | 0.39565 | 0.39565 | 0.39565 | 0.0 | 1.16 Other | | 0.0668 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 349290.0 ave 349290 max 349290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349290 Ave neighs/atom = 174.64500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.843289216131, Press = -1.02624404944064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8194.8194 -8194.8194 -8270.1144 -8270.1144 291.39947 291.39947 22265.625 22265.625 -403.44913 -403.44913 54000 -8190.6716 -8190.6716 -8267.9788 -8267.9788 299.18673 299.18673 22263.51 22263.51 564.87481 564.87481 Loop time of 33.3586 on 1 procs for 1000 steps with 2000 atoms Performance: 2.590 ns/day, 9.266 hours/ns, 29.977 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 | 32.774 | 32.774 | 32.774 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.40 Output | 0.00015603 | 0.00015603 | 0.00015603 | 0.0 | 0.00 Modify | 0.38583 | 0.38583 | 0.38583 | 0.0 | 1.16 Other | | 0.06685 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349372.0 ave 349372 max 349372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349372 Ave neighs/atom = 174.68600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.887022536637, Press = -1.42582629783255 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8190.6716 -8190.6716 -8267.9788 -8267.9788 299.18673 299.18673 22263.51 22263.51 564.87481 564.87481 55000 -8194.2657 -8194.2657 -8270.8193 -8270.8193 296.27059 296.27059 22245.211 22245.211 1171.1163 1171.1163 Loop time of 33.3725 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 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 | 32.793 | 32.793 | 32.793 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13026 | 0.13026 | 0.13026 | 0.0 | 0.39 Output | 0.00019802 | 0.00019802 | 0.00019802 | 0.0 | 0.00 Modify | 0.38276 | 0.38276 | 0.38276 | 0.0 | 1.15 Other | | 0.06599 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349386.0 ave 349386 max 349386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349386 Ave neighs/atom = 174.69300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.912227987723, Press = -0.46444786983283 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8194.2657 -8194.2657 -8270.8193 -8270.8193 296.27059 296.27059 22245.211 22245.211 1171.1163 1171.1163 56000 -8189.8132 -8189.8132 -8267.7896 -8267.7896 301.77691 301.77691 22244.953 22244.953 2092.3354 2092.3354 Loop time of 33.0699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.613 ns/day, 9.186 hours/ns, 30.239 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 | 32.493 | 32.493 | 32.493 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.39 Output | 0.00019722 | 0.00019722 | 0.00019722 | 0.0 | 0.00 Modify | 0.38213 | 0.38213 | 0.38213 | 0.0 | 1.16 Other | | 0.06561 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 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: 349984.0 ave 349984 max 349984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349984 Ave neighs/atom = 174.99200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.938437319287, Press = -0.378069327882924 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8189.8132 -8189.8132 -8267.7896 -8267.7896 301.77691 301.77691 22244.953 22244.953 2092.3354 2092.3354 57000 -8193.4874 -8193.4874 -8269.5529 -8269.5529 294.38156 294.38156 22229.178 22229.178 2619.5451 2619.5451 Loop time of 32.3184 on 1 procs for 1000 steps with 2000 atoms Performance: 2.673 ns/day, 8.977 hours/ns, 30.942 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 | 31.758 | 31.758 | 31.758 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.39 Output | 0.00015523 | 0.00015523 | 0.00015523 | 0.0 | 0.00 Modify | 0.36687 | 0.36687 | 0.36687 | 0.0 | 1.14 Other | | 0.06642 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 349968.0 ave 349968 max 349968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349968 Ave neighs/atom = 174.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.944986518725, Press = -0.205633837051291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8193.4874 -8193.4874 -8269.5529 -8269.5529 294.38156 294.38156 22229.178 22229.178 2619.5451 2619.5451 58000 -8190.5645 -8190.5645 -8266.5346 -8266.5346 294.01192 294.01192 22225.784 22225.784 4437.4484 4437.4484 Loop time of 32.6099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.058 hours/ns, 30.666 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 | 32.046 | 32.046 | 32.046 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1282 | 0.1282 | 0.1282 | 0.0 | 0.39 Output | 0.00015881 | 0.00015881 | 0.00015881 | 0.0 | 0.00 Modify | 0.37027 | 0.37027 | 0.37027 | 0.0 | 1.14 Other | | 0.0656 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350216.0 ave 350216 max 350216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350216 Ave neighs/atom = 175.10800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.976629990623, Press = 0.698621934172749 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8190.5645 -8190.5645 -8266.5346 -8266.5346 294.01192 294.01192 22225.784 22225.784 4437.4484 4437.4484 59000 -8192.0736 -8192.0736 -8268.5833 -8268.5833 296.10043 296.10043 22258.608 22258.608 522.25335 522.25335 Loop time of 34.451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.570 hours/ns, 29.027 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 | 33.847 | 33.847 | 33.847 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.40 Output | 0.0001571 | 0.0001571 | 0.0001571 | 0.0 | 0.00 Modify | 0.40078 | 0.40078 | 0.40078 | 0.0 | 1.16 Other | | 0.06739 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349992.0 ave 349992 max 349992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349992 Ave neighs/atom = 174.99600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.93710379439, Press = 0.747324152794662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8192.0736 -8192.0736 -8268.5833 -8268.5833 296.10043 296.10043 22258.608 22258.608 522.25335 522.25335 60000 -8196.1681 -8196.1681 -8269.5733 -8269.5733 284.0855 284.0855 22284.687 22284.687 -2227.9979 -2227.9979 Loop time of 32.6856 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.079 hours/ns, 30.595 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 | 32.116 | 32.116 | 32.116 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12847 | 0.12847 | 0.12847 | 0.0 | 0.39 Output | 0.00015583 | 0.00015583 | 0.00015583 | 0.0 | 0.00 Modify | 0.37434 | 0.37434 | 0.37434 | 0.0 | 1.15 Other | | 0.06634 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349722.0 ave 349722 max 349722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349722 Ave neighs/atom = 174.86100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.916353954087, Press = -0.510430880538686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8196.1681 -8196.1681 -8269.5733 -8269.5733 284.0855 284.0855 22284.687 22284.687 -2227.9979 -2227.9979 61000 -8192.2089 -8192.2089 -8269.0192 -8269.0192 297.26389 297.26389 22258.27 22258.27 565.04436 565.04436 Loop time of 32.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.746 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 | 31.958 | 31.958 | 31.958 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.39 Output | 0.00020343 | 0.00020343 | 0.00020343 | 0.0 | 0.00 Modify | 0.37248 | 0.37248 | 0.37248 | 0.0 | 1.15 Other | | 0.06597 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 349508.0 ave 349508 max 349508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349508 Ave neighs/atom = 174.75400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.86726564167, Press = -0.455113709312976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8192.2089 -8192.2089 -8269.0192 -8269.0192 297.26389 297.26389 22258.27 22258.27 565.04436 565.04436 62000 -8194.358 -8194.358 -8268.3015 -8268.3015 286.16904 286.16904 22264.342 22264.342 113.76164 113.76164 Loop time of 33.5283 on 1 procs for 1000 steps with 2000 atoms Performance: 2.577 ns/day, 9.313 hours/ns, 29.826 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 | 32.946 | 32.946 | 32.946 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13115 | 0.13115 | 0.13115 | 0.0 | 0.39 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.38434 | 0.38434 | 0.38434 | 0.0 | 1.15 Other | | 0.06688 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 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: 349728.0 ave 349728 max 349728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349728 Ave neighs/atom = 174.86400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.846027746201, Press = 0.0953974052829542 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8194.358 -8194.358 -8268.3015 -8268.3015 286.16904 286.16904 22264.342 22264.342 113.76164 113.76164 63000 -8189.0575 -8189.0575 -8267.1536 -8267.1536 302.23984 302.23984 22275.908 22275.908 -285.19692 -285.19692 Loop time of 32.8517 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.440 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 | 32.28 | 32.28 | 32.28 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.40 Output | 0.00015672 | 0.00015672 | 0.00015672 | 0.0 | 0.00 Modify | 0.37535 | 0.37535 | 0.37535 | 0.0 | 1.14 Other | | 0.06621 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533.00 ave 5533 max 5533 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: 349530.0 ave 349530 max 349530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349530 Ave neighs/atom = 174.76500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.869162093487, Press = 0.3771601884824 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8189.0575 -8189.0575 -8267.1536 -8267.1536 302.23984 302.23984 22275.908 22275.908 -285.19692 -285.19692 64000 -8194.2701 -8194.2701 -8269.4781 -8269.4781 291.06275 291.06275 22309.42 22309.42 -3388.94 -3388.94 Loop time of 33.1975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.603 ns/day, 9.222 hours/ns, 30.123 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 | 32.62 | 32.62 | 32.62 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1308 | 0.1308 | 0.1308 | 0.0 | 0.39 Output | 0.00015437 | 0.00015437 | 0.00015437 | 0.0 | 0.00 Modify | 0.38048 | 0.38048 | 0.38048 | 0.0 | 1.15 Other | | 0.06643 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349708.0 ave 349708 max 349708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349708 Ave neighs/atom = 174.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.882896866417, Press = -0.693177545327705 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8194.2701 -8194.2701 -8269.4781 -8269.4781 291.06275 291.06275 22309.42 22309.42 -3388.94 -3388.94 65000 -8191.2548 -8191.2548 -8266.8077 -8266.8077 292.39751 292.39751 22315.419 22315.419 -3407.0179 -3407.0179 Loop time of 33.089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.222 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 | 32.505 | 32.505 | 32.505 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.40 Output | 0.00015939 | 0.00015939 | 0.00015939 | 0.0 | 0.00 Modify | 0.38401 | 0.38401 | 0.38401 | 0.0 | 1.16 Other | | 0.06753 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5497.00 ave 5497 max 5497 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: 348818.0 ave 348818 max 348818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348818 Ave neighs/atom = 174.40900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.874973695854, Press = -1.01533685701484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8191.2548 -8191.2548 -8266.8077 -8266.8077 292.39751 292.39751 22315.419 22315.419 -3407.0179 -3407.0179 66000 -8194.5853 -8194.5853 -8269.7218 -8269.7218 290.78593 290.78593 22257.678 22257.678 47.218501 47.218501 Loop time of 33.0461 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.179 hours/ns, 30.261 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 | 32.474 | 32.474 | 32.474 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.39 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.37718 | 0.37718 | 0.37718 | 0.0 | 1.14 Other | | 0.06594 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 348790.0 ave 348790 max 348790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348790 Ave neighs/atom = 174.39500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.827769801042, Press = -1.19675345690223 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8194.5853 -8194.5853 -8269.7218 -8269.7218 290.78593 290.78593 22257.678 22257.678 47.218501 47.218501 67000 -8190.3988 -8190.3988 -8269.2826 -8269.2826 305.28833 305.28833 22261.176 22261.176 199.2057 199.2057 Loop time of 32.624 on 1 procs for 1000 steps with 2000 atoms Performance: 2.648 ns/day, 9.062 hours/ns, 30.652 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 | 32.059 | 32.059 | 32.059 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12783 | 0.12783 | 0.12783 | 0.0 | 0.39 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.37145 | 0.37145 | 0.37145 | 0.0 | 1.14 Other | | 0.06599 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349702.0 ave 349702 max 349702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349702 Ave neighs/atom = 174.85100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.805587080729, Press = -0.61644473579914 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8190.3988 -8190.3988 -8269.2826 -8269.2826 305.28833 305.28833 22261.176 22261.176 199.2057 199.2057 68000 -8193.5903 -8193.5903 -8269.5262 -8269.5262 293.88004 293.88004 22281.232 22281.232 -1731.6086 -1731.6086 Loop time of 31.9349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.706 ns/day, 8.871 hours/ns, 31.314 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 | 31.383 | 31.383 | 31.383 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.39 Output | 0.00015901 | 0.00015901 | 0.00015901 | 0.0 | 0.00 Modify | 0.36138 | 0.36138 | 0.36138 | 0.0 | 1.13 Other | | 0.06523 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349444.0 ave 349444 max 349444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349444 Ave neighs/atom = 174.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.813588602831, Press = -1.70730771839766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8193.5903 -8193.5903 -8269.5262 -8269.5262 293.88004 293.88004 22281.232 22281.232 -1731.6086 -1731.6086 69000 -8188.6505 -8188.6505 -8266.017 -8266.017 299.41634 299.41634 22262.187 22262.187 1616.1736 1616.1736 Loop time of 32.6655 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.074 hours/ns, 30.613 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 | 32.093 | 32.093 | 32.093 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12966 | 0.12966 | 0.12966 | 0.0 | 0.40 Output | 0.00015833 | 0.00015833 | 0.00015833 | 0.0 | 0.00 Modify | 0.37726 | 0.37726 | 0.37726 | 0.0 | 1.15 Other | | 0.06593 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349124.0 ave 349124 max 349124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349124 Ave neighs/atom = 174.56200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.822090935399, Press = -0.708467510764907 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8188.6505 -8188.6505 -8266.017 -8266.017 299.41634 299.41634 22262.187 22262.187 1616.1736 1616.1736 70000 -8193.8467 -8193.8467 -8269.343 -8269.343 292.17842 292.17842 22275.148 22275.148 -887.5668 -887.5668 Loop time of 32.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.689 ns/day, 8.924 hours/ns, 31.127 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 | 31.571 | 31.571 | 31.571 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12609 | 0.12609 | 0.12609 | 0.0 | 0.39 Output | 0.00015643 | 0.00015643 | 0.00015643 | 0.0 | 0.00 Modify | 0.36352 | 0.36352 | 0.36352 | 0.0 | 1.13 Other | | 0.06592 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349532.0 ave 349532 max 349532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349532 Ave neighs/atom = 174.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.841798495499, Press = -0.710688363177403 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8193.8467 -8193.8467 -8269.343 -8269.343 292.17842 292.17842 22275.148 22275.148 -887.5668 -887.5668 71000 -8192.2503 -8192.2503 -8269.8342 -8269.8342 300.25794 300.25794 22271.392 22271.392 -409.40695 -409.40695 Loop time of 32.9573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 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 | 32.376 | 32.376 | 32.376 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.40 Output | 0.00015556 | 0.00015556 | 0.00015556 | 0.0 | 0.00 Modify | 0.38195 | 0.38195 | 0.38195 | 0.0 | 1.16 Other | | 0.06721 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5519.00 ave 5519 max 5519 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: 349196.0 ave 349196 max 349196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349196 Ave neighs/atom = 174.59800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.87667994058, Press = -0.592620701512159 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8192.2503 -8192.2503 -8269.8342 -8269.8342 300.25794 300.25794 22271.392 22271.392 -409.40695 -409.40695 72000 -8192.5342 -8192.5342 -8268.3415 -8268.3415 293.38233 293.38233 22282.958 22282.958 -1120.5124 -1120.5124 Loop time of 33.2693 on 1 procs for 1000 steps with 2000 atoms Performance: 2.597 ns/day, 9.241 hours/ns, 30.058 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 | 32.682 | 32.682 | 32.682 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13317 | 0.13317 | 0.13317 | 0.0 | 0.40 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.38656 | 0.38656 | 0.38656 | 0.0 | 1.16 Other | | 0.06722 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349388.0 ave 349388 max 349388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349388 Ave neighs/atom = 174.69400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.885823788294, Press = -0.854291900296021 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8192.5342 -8192.5342 -8268.3415 -8268.3415 293.38233 293.38233 22282.958 22282.958 -1120.5124 -1120.5124 73000 -8195.9389 -8195.9389 -8270.2307 -8270.2307 287.51677 287.51677 22271.011 22271.011 -673.05598 -673.05598 Loop time of 33.2399 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.233 hours/ns, 30.084 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 | 32.659 | 32.659 | 32.659 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13101 | 0.13101 | 0.13101 | 0.0 | 0.39 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.38389 | 0.38389 | 0.38389 | 0.0 | 1.15 Other | | 0.06623 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5496.00 ave 5496 max 5496 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: 349166.0 ave 349166 max 349166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349166 Ave neighs/atom = 174.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.883439625727, Press = -1.22567062707188 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8195.9389 -8195.9389 -8270.2307 -8270.2307 287.51677 287.51677 22271.011 22271.011 -673.05598 -673.05598 74000 -8191.1249 -8191.1249 -8267.5033 -8267.5033 295.59227 295.59227 22239.951 22239.951 2533.6398 2533.6398 Loop time of 33.1307 on 1 procs for 1000 steps with 2000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.184 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 | 32.553 | 32.553 | 32.553 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13148 | 0.13148 | 0.13148 | 0.0 | 0.40 Output | 0.00047731 | 0.00047731 | 0.00047731 | 0.0 | 0.00 Modify | 0.37935 | 0.37935 | 0.37935 | 0.0 | 1.15 Other | | 0.06683 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349586.0 ave 349586 max 349586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349586 Ave neighs/atom = 174.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.867376147728, Press = -1.37210977108301 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8191.1249 -8191.1249 -8267.5033 -8267.5033 295.59227 295.59227 22239.951 22239.951 2533.6398 2533.6398 75000 -8194.8221 -8194.8221 -8270.0164 -8270.0164 291.00994 291.00994 22223.222 22223.222 3203.4892 3203.4892 Loop time of 33.5958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.572 ns/day, 9.332 hours/ns, 29.766 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 | 33.001 | 33.001 | 33.001 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.40 Output | 0.00015743 | 0.00015743 | 0.00015743 | 0.0 | 0.00 Modify | 0.39221 | 0.39221 | 0.39221 | 0.0 | 1.17 Other | | 0.06802 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349916.0 ave 349916 max 349916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349916 Ave neighs/atom = 174.95800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.84015042948, Press = -0.524068097516548 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8194.8221 -8194.8221 -8270.0164 -8270.0164 291.00994 291.00994 22223.222 22223.222 3203.4892 3203.4892 76000 -8188.51 -8188.51 -8265.9096 -8265.9096 299.54452 299.54452 22261.23 22261.23 1460.4706 1460.4706 Loop time of 33.1104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.197 hours/ns, 30.202 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 | 32.536 | 32.536 | 32.536 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12998 | 0.12998 | 0.12998 | 0.0 | 0.39 Output | 0.00024727 | 0.00024727 | 0.00024727 | 0.0 | 0.00 Modify | 0.3782 | 0.3782 | 0.3782 | 0.0 | 1.14 Other | | 0.06575 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 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: 350232.0 ave 350232 max 350232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350232 Ave neighs/atom = 175.11600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.847562520518, Press = -0.218871959025296 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8188.51 -8188.51 -8265.9096 -8265.9096 299.54452 299.54452 22261.23 22261.23 1460.4706 1460.4706 77000 -8193.6087 -8193.6087 -8270.1522 -8270.1522 296.23141 296.23141 22243.3 22243.3 1607.8168 1607.8168 Loop time of 32.7711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.103 hours/ns, 30.515 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 | 32.202 | 32.202 | 32.202 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 0.39 Output | 0.00019384 | 0.00019384 | 0.00019384 | 0.0 | 0.00 Modify | 0.37392 | 0.37392 | 0.37392 | 0.0 | 1.14 Other | | 0.06607 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349812.0 ave 349812 max 349812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349812 Ave neighs/atom = 174.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.859520373221, Press = -0.530188485170774 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8193.6087 -8193.6087 -8270.1522 -8270.1522 296.23141 296.23141 22243.3 22243.3 1607.8168 1607.8168 78000 -8195.508 -8195.508 -8269.5698 -8269.5698 286.6266 286.6266 22226.657 22226.657 2463.9359 2463.9359 Loop time of 32.9607 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.339 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 | 32.393 | 32.393 | 32.393 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.39 Output | 0.00015244 | 0.00015244 | 0.00015244 | 0.0 | 0.00 Modify | 0.37368 | 0.37368 | 0.37368 | 0.0 | 1.13 Other | | 0.06629 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 350244.0 ave 350244 max 350244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350244 Ave neighs/atom = 175.12200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.863883509017, Press = -0.632000200843308 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8195.508 -8195.508 -8269.5698 -8269.5698 286.6266 286.6266 22226.657 22226.657 2463.9359 2463.9359 79000 -8193.0344 -8193.0344 -8268.0287 -8268.0287 290.23587 290.23587 22248.712 22248.712 2032.8766 2032.8766 Loop time of 32.8237 on 1 procs for 1000 steps with 2000 atoms Performance: 2.632 ns/day, 9.118 hours/ns, 30.466 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 | 32.248 | 32.248 | 32.248 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12995 | 0.12995 | 0.12995 | 0.0 | 0.40 Output | 0.00015638 | 0.00015638 | 0.00015638 | 0.0 | 0.00 Modify | 0.37852 | 0.37852 | 0.37852 | 0.0 | 1.15 Other | | 0.06671 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349850.0 ave 349850 max 349850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349850 Ave neighs/atom = 174.92500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.863665450003, Press = -0.373660193379603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8193.0344 -8193.0344 -8268.0287 -8268.0287 290.23587 290.23587 22248.712 22248.712 2032.8766 2032.8766 80000 -8195.0992 -8195.0992 -8269.3975 -8269.3975 287.54217 287.54217 22219.616 22219.616 3569.2586 3569.2586 Loop time of 33.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 2.604 ns/day, 9.217 hours/ns, 30.138 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 | 32.601 | 32.601 | 32.601 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.40 Output | 0.00015518 | 0.00015518 | 0.00015518 | 0.0 | 0.00 Modify | 0.38173 | 0.38173 | 0.38173 | 0.0 | 1.15 Other | | 0.06631 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5543.00 ave 5543 max 5543 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: 349812.0 ave 349812 max 349812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349812 Ave neighs/atom = 174.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.870196486588, Press = 0.783674871972976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8195.0992 -8195.0992 -8269.3975 -8269.3975 287.54217 287.54217 22219.616 22219.616 3569.2586 3569.2586 81000 -8193.1298 -8193.1298 -8269.8383 -8269.8383 296.86954 296.86954 22234.052 22234.052 2529.1042 2529.1042 Loop time of 32.2925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.970 hours/ns, 30.967 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 | 31.733 | 31.733 | 31.733 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12762 | 0.12762 | 0.12762 | 0.0 | 0.40 Output | 0.0001559 | 0.0001559 | 0.0001559 | 0.0 | 0.00 Modify | 0.36626 | 0.36626 | 0.36626 | 0.0 | 1.13 Other | | 0.0658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 350324.0 ave 350324 max 350324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350324 Ave neighs/atom = 175.16200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.853520664285, Press = 0.407257036811726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8193.1298 -8193.1298 -8269.8383 -8269.8383 296.86954 296.86954 22234.052 22234.052 2529.1042 2529.1042 82000 -8194.9366 -8194.9366 -8268.502 -8268.502 284.70565 284.70565 22228.592 22228.592 2720.7886 2720.7886 Loop time of 33.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.571 ns/day, 9.336 hours/ns, 29.753 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 | 33.029 | 33.029 | 33.029 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.39 Output | 0.00015462 | 0.00015462 | 0.00015462 | 0.0 | 0.00 Modify | 0.38322 | 0.38322 | 0.38322 | 0.0 | 1.14 Other | | 0.06625 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 349956.0 ave 349956 max 349956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349956 Ave neighs/atom = 174.97800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.805218477525, Press = 0.596033152128675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8194.9366 -8194.9366 -8268.502 -8268.502 284.70565 284.70565 22228.592 22228.592 2720.7886 2720.7886 83000 -8191.7388 -8191.7388 -8268.2632 -8268.2632 296.15726 296.15726 22265.771 22265.771 11.73636 11.73636 Loop time of 32.8527 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.126 hours/ns, 30.439 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 | 32.277 | 32.277 | 32.277 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13 | 0.13 | 0.13 | 0.0 | 0.40 Output | 0.00015607 | 0.00015607 | 0.00015607 | 0.0 | 0.00 Modify | 0.3782 | 0.3782 | 0.3782 | 0.0 | 1.15 Other | | 0.06712 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 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: 349966.0 ave 349966 max 349966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349966 Ave neighs/atom = 174.98300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.796557999854, Press = 0.0688490901452957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8191.7388 -8191.7388 -8268.2632 -8268.2632 296.15726 296.15726 22265.771 22265.771 11.73636 11.73636 84000 -8193.1188 -8193.1188 -8269.4727 -8269.4727 295.49774 295.49774 22260.249 22260.249 330.99141 330.99141 Loop time of 33.5204 on 1 procs for 1000 steps with 2000 atoms Performance: 2.578 ns/day, 9.311 hours/ns, 29.833 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 | 32.933 | 32.933 | 32.933 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13212 | 0.13212 | 0.13212 | 0.0 | 0.39 Output | 0.00015772 | 0.00015772 | 0.00015772 | 0.0 | 0.00 Modify | 0.3874 | 0.3874 | 0.3874 | 0.0 | 1.16 Other | | 0.06754 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5497.00 ave 5497 max 5497 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: 349656.0 ave 349656 max 349656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349656 Ave neighs/atom = 174.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.782211925837, Press = 0.397404542748229 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8193.1188 -8193.1188 -8269.4727 -8269.4727 295.49774 295.49774 22260.249 22260.249 330.99141 330.99141 85000 -8192.9153 -8192.9153 -8268.2027 -8268.2027 291.3697 291.3697 22277.381 22277.381 -1039.9895 -1039.9895 Loop time of 33.7674 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.380 hours/ns, 29.614 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 | 33.185 | 33.185 | 33.185 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.39 Output | 0.0001534 | 0.0001534 | 0.0001534 | 0.0 | 0.00 Modify | 0.38271 | 0.38271 | 0.38271 | 0.0 | 1.13 Other | | 0.06646 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349764.0 ave 349764 max 349764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349764 Ave neighs/atom = 174.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.778864407541, Press = 0.0604812080989623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8192.9153 -8192.9153 -8268.2027 -8268.2027 291.3697 291.3697 22277.381 22277.381 -1039.9895 -1039.9895 86000 -8197.118 -8197.118 -8270.6014 -8270.6014 284.38826 284.38826 22249.215 22249.215 426.46536 426.46536 Loop time of 32.5343 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.037 hours/ns, 30.737 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 | 31.967 | 31.967 | 31.967 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.40 Output | 0.00020688 | 0.00020688 | 0.00020688 | 0.0 | 0.00 Modify | 0.37142 | 0.37142 | 0.37142 | 0.0 | 1.14 Other | | 0.06586 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 349362.0 ave 349362 max 349362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349362 Ave neighs/atom = 174.68100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.742163942706, Press = 0.027114782008045 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8197.118 -8197.118 -8270.6014 -8270.6014 284.38826 284.38826 22249.215 22249.215 426.46536 426.46536 87000 -8191.7584 -8191.7584 -8268.0477 -8268.0477 295.24743 295.24743 22256.669 22256.669 920.88304 920.88304 Loop time of 33.4831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.580 ns/day, 9.301 hours/ns, 29.866 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 | 32.904 | 32.904 | 32.904 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.39 Output | 0.00016008 | 0.00016008 | 0.00016008 | 0.0 | 0.00 Modify | 0.38144 | 0.38144 | 0.38144 | 0.0 | 1.14 Other | | 0.06604 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533.00 ave 5533 max 5533 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: 349952.0 ave 349952 max 349952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349952 Ave neighs/atom = 174.97600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.721512255372, Press = 0.467357431564082 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8191.7584 -8191.7584 -8268.0477 -8268.0477 295.24743 295.24743 22256.669 22256.669 920.88304 920.88304 88000 -8194.3402 -8194.3402 -8270.1679 -8270.1679 293.46093 293.46093 22265.909 22265.909 -746.55339 -746.55339 Loop time of 32.5081 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.030 hours/ns, 30.762 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 | 31.94 | 31.94 | 31.94 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12941 | 0.12941 | 0.12941 | 0.0 | 0.40 Output | 0.00015856 | 0.00015856 | 0.00015856 | 0.0 | 0.00 Modify | 0.37273 | 0.37273 | 0.37273 | 0.0 | 1.15 Other | | 0.06559 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 349532.0 ave 349532 max 349532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349532 Ave neighs/atom = 174.76600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.721706489392, Press = -0.210559140652728 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8194.3402 -8194.3402 -8270.1679 -8270.1679 293.46093 293.46093 22265.909 22265.909 -746.55339 -746.55339 89000 -8192.7226 -8192.7226 -8270.1272 -8270.1272 299.56383 299.56383 22274.22 22274.22 -1465.3924 -1465.3924 Loop time of 32.0632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.695 ns/day, 8.906 hours/ns, 31.188 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 | 31.508 | 31.508 | 31.508 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12574 | 0.12574 | 0.12574 | 0.0 | 0.39 Output | 0.00015503 | 0.00015503 | 0.00015503 | 0.0 | 0.00 Modify | 0.36355 | 0.36355 | 0.36355 | 0.0 | 1.13 Other | | 0.06525 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 349708.0 ave 349708 max 349708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349708 Ave neighs/atom = 174.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.749665858431, Press = -0.424540227223305 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8192.7226 -8192.7226 -8270.1272 -8270.1272 299.56383 299.56383 22274.22 22274.22 -1465.3924 -1465.3924 90000 -8191.0078 -8191.0078 -8268.5061 -8268.5061 299.9261 299.9261 22302.594 22302.594 -2540.3559 -2540.3559 Loop time of 32.4353 on 1 procs for 1000 steps with 2000 atoms Performance: 2.664 ns/day, 9.010 hours/ns, 30.831 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 | 31.875 | 31.875 | 31.875 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.39 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.00 Modify | 0.36674 | 0.36674 | 0.36674 | 0.0 | 1.13 Other | | 0.06585 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 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: 349376.0 ave 349376 max 349376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349376 Ave neighs/atom = 174.68800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.739546740603, Press = -0.611364792152197 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8191.0078 -8191.0078 -8268.5061 -8268.5061 299.9261 299.9261 22302.594 22302.594 -2540.3559 -2540.3559 91000 -8193.8007 -8193.8007 -8269.2607 -8269.2607 292.03793 292.03793 22265.087 22265.087 15.424146 15.424146 Loop time of 32.5587 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.714 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 | 31.994 | 31.994 | 31.994 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1277 | 0.1277 | 0.1277 | 0.0 | 0.39 Output | 0.0001567 | 0.0001567 | 0.0001567 | 0.0 | 0.00 Modify | 0.37107 | 0.37107 | 0.37107 | 0.0 | 1.14 Other | | 0.06539 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5493.00 ave 5493 max 5493 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: 348978.0 ave 348978 max 348978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348978 Ave neighs/atom = 174.48900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.747912437569, Press = -0.511045201736584 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8193.8007 -8193.8007 -8269.2607 -8269.2607 292.03793 292.03793 22265.087 22265.087 15.424146 15.424146 92000 -8193.5942 -8193.5942 -8268.9367 -8268.9367 291.58346 291.58346 22258.886 22258.886 186.72223 186.72223 Loop time of 32.1733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.685 ns/day, 8.937 hours/ns, 31.082 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 | 31.615 | 31.615 | 31.615 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.40 Output | 0.00015669 | 0.00015669 | 0.00015669 | 0.0 | 0.00 Modify | 0.3645 | 0.3645 | 0.3645 | 0.0 | 1.13 Other | | 0.06593 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349620.0 ave 349620 max 349620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349620 Ave neighs/atom = 174.81000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.743345086672, Press = -0.677828967346278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8193.5942 -8193.5942 -8268.9367 -8268.9367 291.58346 291.58346 22258.886 22258.886 186.72223 186.72223 93000 -8194.7885 -8194.7885 -8268.8798 -8268.8798 286.7408 286.7408 22234.208 22234.208 2521.8515 2521.8515 Loop time of 32.3763 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.993 hours/ns, 30.887 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 | 31.818 | 31.818 | 31.818 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12696 | 0.12696 | 0.12696 | 0.0 | 0.39 Output | 0.00016229 | 0.00016229 | 0.00016229 | 0.0 | 0.00 Modify | 0.36523 | 0.36523 | 0.36523 | 0.0 | 1.13 Other | | 0.06612 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349428.0 ave 349428 max 349428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349428 Ave neighs/atom = 174.71400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.721352532558, Press = -0.775625207264215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8194.7885 -8194.7885 -8268.8798 -8268.8798 286.7408 286.7408 22234.208 22234.208 2521.8515 2521.8515 94000 -8190.4701 -8190.4701 -8268.0153 -8268.0153 300.10789 300.10789 22254.015 22254.015 1338.1727 1338.1727 Loop time of 32.6554 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.071 hours/ns, 30.623 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 | 32.091 | 32.091 | 32.091 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12769 | 0.12769 | 0.12769 | 0.0 | 0.39 Output | 0.00015895 | 0.00015895 | 0.00015895 | 0.0 | 0.00 Modify | 0.37077 | 0.37077 | 0.37077 | 0.0 | 1.14 Other | | 0.06603 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349994.0 ave 349994 max 349994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349994 Ave neighs/atom = 174.99700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.712181360754, Press = -0.675563231944641 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8190.4701 -8190.4701 -8268.0153 -8268.0153 300.10789 300.10789 22254.015 22254.015 1338.1727 1338.1727 95000 -8193.734 -8193.734 -8268.7326 -8268.7326 290.2523 290.2523 22249.758 22249.758 1237.3953 1237.3953 Loop time of 32.5794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.652 ns/day, 9.050 hours/ns, 30.694 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 | 32.014 | 32.014 | 32.014 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.39 Output | 0.00015368 | 0.00015368 | 0.00015368 | 0.0 | 0.00 Modify | 0.37124 | 0.37124 | 0.37124 | 0.0 | 1.14 Other | | 0.06589 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5510.00 ave 5510 max 5510 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: 349638.0 ave 349638 max 349638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349638 Ave neighs/atom = 174.81900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.687115897869, Press = -0.0902375215305789 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8193.734 -8193.734 -8268.7326 -8268.7326 290.2523 290.2523 22249.758 22249.758 1237.3953 1237.3953 96000 -8194.6266 -8194.6266 -8268.9153 -8268.9153 287.50529 287.50529 22243.877 22243.877 1776.6605 1776.6605 Loop time of 33.8864 on 1 procs for 1000 steps with 2000 atoms Performance: 2.550 ns/day, 9.413 hours/ns, 29.510 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 | 33.305 | 33.305 | 33.305 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13201 | 0.13201 | 0.13201 | 0.0 | 0.39 Output | 0.00015911 | 0.00015911 | 0.00015911 | 0.0 | 0.00 Modify | 0.38343 | 0.38343 | 0.38343 | 0.0 | 1.13 Other | | 0.06601 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349880.0 ave 349880 max 349880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349880 Ave neighs/atom = 174.94000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.670810189102, Press = -0.209925120068094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8194.6266 -8194.6266 -8268.9153 -8268.9153 287.50529 287.50529 22243.877 22243.877 1776.6605 1776.6605 97000 -8191.4466 -8191.4466 -8268.7438 -8268.7438 299.14797 299.14797 22256.799 22256.799 564.19739 564.19739 Loop time of 32.2118 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.045 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 | 31.654 | 31.654 | 31.654 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12613 | 0.12613 | 0.12613 | 0.0 | 0.39 Output | 0.00019531 | 0.00019531 | 0.00019531 | 0.0 | 0.00 Modify | 0.36639 | 0.36639 | 0.36639 | 0.0 | 1.14 Other | | 0.06523 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 349688.0 ave 349688 max 349688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349688 Ave neighs/atom = 174.84400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.638070380321, Press = 0.0652291024714522 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8191.4466 -8191.4466 -8268.7438 -8268.7438 299.14797 299.14797 22256.799 22256.799 564.19739 564.19739 98000 -8191.2483 -8191.2483 -8269.9572 -8269.9572 304.61162 304.61162 22277.389 22277.389 -1259.4562 -1259.4562 Loop time of 32.4468 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.013 hours/ns, 30.820 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 | 31.883 | 31.883 | 31.883 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12802 | 0.12802 | 0.12802 | 0.0 | 0.39 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.36996 | 0.36996 | 0.36996 | 0.0 | 1.14 Other | | 0.06587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5528.00 ave 5528 max 5528 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: 349656.0 ave 349656 max 349656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349656 Ave neighs/atom = 174.82800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.627068963166, Press = 0.35008019958766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8191.2483 -8191.2483 -8269.9572 -8269.9572 304.61162 304.61162 22277.389 22277.389 -1259.4562 -1259.4562 99000 -8195.4165 -8195.4165 -8270.2345 -8270.2345 289.55341 289.55341 22262.028 22262.028 -484.71367 -484.71367 Loop time of 32.9149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.625 ns/day, 9.143 hours/ns, 30.381 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 | 32.341 | 32.341 | 32.341 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12956 | 0.12956 | 0.12956 | 0.0 | 0.39 Output | 0.00020126 | 0.00020126 | 0.00020126 | 0.0 | 0.00 Modify | 0.37771 | 0.37771 | 0.37771 | 0.0 | 1.15 Other | | 0.06605 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349264.0 ave 349264 max 349264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349264 Ave neighs/atom = 174.63200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.618218979445, Press = -0.0326390429621637 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8195.4165 -8195.4165 -8270.2345 -8270.2345 289.55341 289.55341 22262.028 22262.028 -484.71367 -484.71367 100000 -8194.4708 -8194.4708 -8268.3546 -8268.3546 285.93766 285.93766 22304.535 22304.535 -3071.9904 -3071.9904 Loop time of 32.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.108 hours/ns, 30.497 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 | 32.22 | 32.22 | 32.22 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.39 Output | 0.00015627 | 0.00015627 | 0.00015627 | 0.0 | 0.00 Modify | 0.37476 | 0.37476 | 0.37476 | 0.0 | 1.14 Other | | 0.06638 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349586.0 ave 349586 max 349586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349586 Ave neighs/atom = 174.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.626568909019, Press = -0.517375278084421 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8194.4708 -8194.4708 -8268.3546 -8268.3546 285.93766 285.93766 22304.535 22304.535 -3071.9904 -3071.9904 101000 -8191.8257 -8191.8257 -8269.1013 -8269.1013 299.06463 299.06463 22306.347 22306.347 -3569.6364 -3569.6364 Loop time of 32.8595 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.128 hours/ns, 30.433 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 | 32.29 | 32.29 | 32.29 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12905 | 0.12905 | 0.12905 | 0.0 | 0.39 Output | 0.00015507 | 0.00015507 | 0.00015507 | 0.0 | 0.00 Modify | 0.37418 | 0.37418 | 0.37418 | 0.0 | 1.14 Other | | 0.06641 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507.00 ave 5507 max 5507 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: 348934.0 ave 348934 max 348934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348934 Ave neighs/atom = 174.46700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.622123040647, Press = -0.886607658016193 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8191.8257 -8191.8257 -8269.1013 -8269.1013 299.06463 299.06463 22306.347 22306.347 -3569.6364 -3569.6364 102000 -8191.4516 -8191.4516 -8268.4931 -8268.4931 298.15875 298.15875 22274.21 22274.21 -859.66683 -859.66683 Loop time of 32.589 on 1 procs for 1000 steps with 2000 atoms Performance: 2.651 ns/day, 9.052 hours/ns, 30.685 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 | 32.021 | 32.021 | 32.021 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12808 | 0.12808 | 0.12808 | 0.0 | 0.39 Output | 0.00015597 | 0.00015597 | 0.00015597 | 0.0 | 0.00 Modify | 0.37357 | 0.37357 | 0.37357 | 0.0 | 1.15 Other | | 0.06576 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 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: 348858.0 ave 348858 max 348858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348858 Ave neighs/atom = 174.42900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.638753127374, Press = -0.906954390705884 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8191.4516 -8191.4516 -8268.4931 -8268.4931 298.15875 298.15875 22274.21 22274.21 -859.66683 -859.66683 103000 -8194.0788 -8194.0788 -8269.4557 -8269.4557 291.71623 291.71623 22265.055 22265.055 -84.348474 -84.348474 Loop time of 32.295 on 1 procs for 1000 steps with 2000 atoms Performance: 2.675 ns/day, 8.971 hours/ns, 30.965 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 | 31.742 | 31.742 | 31.742 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12636 | 0.12636 | 0.12636 | 0.0 | 0.39 Output | 0.00015663 | 0.00015663 | 0.00015663 | 0.0 | 0.00 Modify | 0.36157 | 0.36157 | 0.36157 | 0.0 | 1.12 Other | | 0.0653 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5518.00 ave 5518 max 5518 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: 349316.0 ave 349316 max 349316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349316 Ave neighs/atom = 174.65800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.641359001493, Press = -0.636834083585371 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8194.0788 -8194.0788 -8269.4557 -8269.4557 291.71623 291.71623 22265.055 22265.055 -84.348474 -84.348474 104000 -8192.8881 -8192.8881 -8268.5773 -8268.5773 292.92509 292.92509 22275.938 22275.938 -640.456 -640.456 Loop time of 32.1975 on 1 procs for 1000 steps with 2000 atoms Performance: 2.683 ns/day, 8.944 hours/ns, 31.058 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 | 31.641 | 31.641 | 31.641 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12675 | 0.12675 | 0.12675 | 0.0 | 0.39 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.36459 | 0.36459 | 0.36459 | 0.0 | 1.13 Other | | 0.06534 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 349752.0 ave 349752 max 349752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349752 Ave neighs/atom = 174.87600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.634480479526, Press = -0.4559629959479 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8192.8881 -8192.8881 -8268.5773 -8268.5773 292.92509 292.92509 22275.938 22275.938 -640.456 -640.456 105000 -8196.2048 -8196.2048 -8270.9304 -8270.9304 289.1955 289.1955 22239.906 22239.906 1262.366 1262.366 Loop time of 32.9868 on 1 procs for 1000 steps with 2000 atoms Performance: 2.619 ns/day, 9.163 hours/ns, 30.315 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 | 32.412 | 32.412 | 32.412 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.39 Output | 0.00015884 | 0.00015884 | 0.00015884 | 0.0 | 0.00 Modify | 0.37922 | 0.37922 | 0.37922 | 0.0 | 1.15 Other | | 0.06633 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349548.0 ave 349548 max 349548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349548 Ave neighs/atom = 174.77400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.603652025921, Press = -1.04230497075519 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8196.2048 -8196.2048 -8270.9304 -8270.9304 289.1955 289.1955 22239.906 22239.906 1262.366 1262.366 106000 -8192.4517 -8192.4517 -8266.9294 -8266.9294 288.23646 288.23646 22237.019 22237.019 3656.749 3656.749 Loop time of 33.2316 on 1 procs for 1000 steps with 2000 atoms Performance: 2.600 ns/day, 9.231 hours/ns, 30.092 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 | 32.652 | 32.652 | 32.652 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13154 | 0.13154 | 0.13154 | 0.0 | 0.40 Output | 0.00015765 | 0.00015765 | 0.00015765 | 0.0 | 0.00 Modify | 0.38074 | 0.38074 | 0.38074 | 0.0 | 1.15 Other | | 0.06674 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5524.00 ave 5524 max 5524 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: 349814.0 ave 349814 max 349814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349814 Ave neighs/atom = 174.90700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.593833411059, Press = -0.374912235330777 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8192.4517 -8192.4517 -8266.9294 -8266.9294 288.23646 288.23646 22237.019 22237.019 3656.749 3656.749 107000 -8193.8809 -8193.8809 -8269.8763 -8269.8763 294.10993 294.10993 22258.791 22258.791 177.80185 177.80185 Loop time of 32.9603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.156 hours/ns, 30.340 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 | 32.391 | 32.391 | 32.391 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12882 | 0.12882 | 0.12882 | 0.0 | 0.39 Output | 0.00022418 | 0.00022418 | 0.00022418 | 0.0 | 0.00 Modify | 0.37491 | 0.37491 | 0.37491 | 0.0 | 1.14 Other | | 0.06571 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5522.00 ave 5522 max 5522 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: 350142.0 ave 350142 max 350142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350142 Ave neighs/atom = 175.07100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.578428787397, Press = -0.350477521823326 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8193.8809 -8193.8809 -8269.8763 -8269.8763 294.10993 294.10993 22258.791 22258.791 177.80185 177.80185 108000 -8195.477 -8195.477 -8271.0127 -8271.0127 292.33091 292.33091 22260.001 22260.001 -641.75872 -641.75872 Loop time of 33.048 on 1 procs for 1000 steps with 2000 atoms Performance: 2.614 ns/day, 9.180 hours/ns, 30.259 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 | 32.473 | 32.473 | 32.473 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13068 | 0.13068 | 0.13068 | 0.0 | 0.40 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.37771 | 0.37771 | 0.37771 | 0.0 | 1.14 Other | | 0.06618 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349546.0 ave 349546 max 349546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349546 Ave neighs/atom = 174.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.564488838383, Press = -0.572400333471272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8195.477 -8195.477 -8271.0127 -8271.0127 292.33091 292.33091 22260.001 22260.001 -641.75872 -641.75872 109000 -8193.6755 -8193.6755 -8267.8603 -8267.8603 287.10259 287.10259 22265.584 22265.584 681.03928 681.03928 Loop time of 32.774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.104 hours/ns, 30.512 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 | 32.209 | 32.209 | 32.209 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12778 | 0.12778 | 0.12778 | 0.0 | 0.39 Output | 0.00015952 | 0.00015952 | 0.00015952 | 0.0 | 0.00 Modify | 0.37135 | 0.37135 | 0.37135 | 0.0 | 1.13 Other | | 0.06605 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500.00 ave 5500 max 5500 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: 349436.0 ave 349436 max 349436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349436 Ave neighs/atom = 174.71800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.539469417894, Press = -0.110917786455861 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8193.6755 -8193.6755 -8267.8603 -8267.8603 287.10259 287.10259 22265.584 22265.584 681.03928 681.03928 110000 -8194.9385 -8194.9385 -8269.8123 -8269.8123 289.76952 289.76952 22233.571 22233.571 1784.9298 1784.9298 Loop time of 31.9535 on 1 procs for 1000 steps with 2000 atoms Performance: 2.704 ns/day, 8.876 hours/ns, 31.295 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 | 31.401 | 31.401 | 31.401 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.39 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.35985 | 0.35985 | 0.35985 | 0.0 | 1.13 Other | | 0.0661 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5530.00 ave 5530 max 5530 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: 349692.0 ave 349692 max 349692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349692 Ave neighs/atom = 174.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.539976809417, Press = -0.215844193297482 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8194.9385 -8194.9385 -8269.8123 -8269.8123 289.76952 289.76952 22233.571 22233.571 1784.9298 1784.9298 111000 -8193.0625 -8193.0625 -8269.1839 -8269.1839 294.59762 294.59762 22275.197 22275.197 -487.57896 -487.57896 Loop time of 32.735 on 1 procs for 1000 steps with 2000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.548 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 | 32.166 | 32.166 | 32.166 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12943 | 0.12943 | 0.12943 | 0.0 | 0.40 Output | 0.00015009 | 0.00015009 | 0.00015009 | 0.0 | 0.00 Modify | 0.37336 | 0.37336 | 0.37336 | 0.0 | 1.14 Other | | 0.0663 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 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: 349712.0 ave 349712 max 349712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349712 Ave neighs/atom = 174.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.529104200555, Press = 0.32257749803722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8193.0625 -8193.0625 -8269.1839 -8269.1839 294.59762 294.59762 22275.197 22275.197 -487.57896 -487.57896 112000 -8196.077 -8196.077 -8270.1196 -8270.1196 286.55261 286.55261 22285.145 22285.145 -2068.8492 -2068.8492 Loop time of 32.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.155 hours/ns, 30.342 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 | 32.387 | 32.387 | 32.387 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12968 | 0.12968 | 0.12968 | 0.0 | 0.39 Output | 0.00014936 | 0.00014936 | 0.00014936 | 0.0 | 0.00 Modify | 0.37456 | 0.37456 | 0.37456 | 0.0 | 1.14 Other | | 0.06647 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 349626.0 ave 349626 max 349626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349626 Ave neighs/atom = 174.81300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.529651112974, Press = -0.0474903459939391 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8196.077 -8196.077 -8270.1196 -8270.1196 286.55261 286.55261 22285.145 22285.145 -2068.8492 -2068.8492 113000 -8192.4307 -8192.4307 -8269.1756 -8269.1756 297.01067 297.01067 22274.26 22274.26 -852.29163 -852.29163 Loop time of 33.1652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.213 hours/ns, 30.152 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 | 32.595 | 32.595 | 32.595 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.40 Output | 0.00020202 | 0.00020202 | 0.00020202 | 0.0 | 0.00 Modify | 0.37364 | 0.37364 | 0.37364 | 0.0 | 1.13 Other | | 0.06495 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533.00 ave 5533 max 5533 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: 349412.0 ave 349412 max 349412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349412 Ave neighs/atom = 174.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.518280588117, Press = -0.843832344043845 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8192.4307 -8192.4307 -8269.1756 -8269.1756 297.01067 297.01067 22274.26 22274.26 -852.29163 -852.29163 114000 -8192.7534 -8192.7534 -8267.5816 -8267.5816 289.59278 289.59278 22282.262 22282.262 -539.58957 -539.58957 Loop time of 33.7999 on 1 procs for 1000 steps with 2000 atoms Performance: 2.556 ns/day, 9.389 hours/ns, 29.586 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 | 33.214 | 33.214 | 33.214 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1322 | 0.1322 | 0.1322 | 0.0 | 0.39 Output | 0.00020518 | 0.00020518 | 0.00020518 | 0.0 | 0.00 Modify | 0.3867 | 0.3867 | 0.3867 | 0.0 | 1.14 Other | | 0.06674 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5525.00 ave 5525 max 5525 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: 349620.0 ave 349620 max 349620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349620 Ave neighs/atom = 174.81000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.490710837172, Press = -0.742934870209251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8192.7534 -8192.7534 -8267.5816 -8267.5816 289.59278 289.59278 22282.262 22282.262 -539.58957 -539.58957 115000 -8195.4426 -8195.4426 -8271.1781 -8271.1781 293.10417 293.10417 22270.756 22270.756 -1117.7389 -1117.7389 Loop time of 33.1997 on 1 procs for 1000 steps with 2000 atoms Performance: 2.602 ns/day, 9.222 hours/ns, 30.121 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 | 32.621 | 32.621 | 32.621 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.39 Output | 0.00019666 | 0.00019666 | 0.00019666 | 0.0 | 0.00 Modify | 0.38096 | 0.38096 | 0.38096 | 0.0 | 1.15 Other | | 0.0662 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 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: 349296.0 ave 349296 max 349296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349296 Ave neighs/atom = 174.64800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.472058300771, Press = -1.23225690467181 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8195.4426 -8195.4426 -8271.1781 -8271.1781 293.10417 293.10417 22270.756 22270.756 -1117.7389 -1117.7389 116000 -8191.3118 -8191.3118 -8267.8904 -8267.8904 296.36693 296.36693 22226.839 22226.839 3566.5974 3566.5974 Loop time of 33.0038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.618 ns/day, 9.168 hours/ns, 30.300 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 | 32.433 | 32.433 | 32.433 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.39 Output | 0.00024517 | 0.00024517 | 0.00024517 | 0.0 | 0.00 Modify | 0.37507 | 0.37507 | 0.37507 | 0.0 | 1.14 Other | | 0.06667 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349678.0 ave 349678 max 349678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349678 Ave neighs/atom = 174.83900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461162390114, Press = -0.903620169336937 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8191.3118 -8191.3118 -8267.8904 -8267.8904 296.36693 296.36693 22226.839 22226.839 3566.5974 3566.5974 117000 -8195.8788 -8195.8788 -8270.8803 -8270.8803 290.26361 290.26361 22239.156 22239.156 1474.9275 1474.9275 Loop time of 33.8882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.550 ns/day, 9.413 hours/ns, 29.509 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 | 33.293 | 33.293 | 33.293 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13403 | 0.13403 | 0.13403 | 0.0 | 0.40 Output | 0.00015871 | 0.00015871 | 0.00015871 | 0.0 | 0.00 Modify | 0.39375 | 0.39375 | 0.39375 | 0.0 | 1.16 Other | | 0.06728 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 350130.0 ave 350130 max 350130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350130 Ave neighs/atom = 175.06500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451038024248, Press = -0.529608308352933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8195.8788 -8195.8788 -8270.8803 -8270.8803 290.26361 290.26361 22239.156 22239.156 1474.9275 1474.9275 118000 -8192.2148 -8192.2148 -8269.0255 -8269.0255 297.26519 297.26519 22235.187 22235.187 2232.0362 2232.0362 Loop time of 33.2154 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.226 hours/ns, 30.107 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 | 32.634 | 32.634 | 32.634 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.40 Output | 0.00019087 | 0.00019087 | 0.00019087 | 0.0 | 0.00 Modify | 0.38318 | 0.38318 | 0.38318 | 0.0 | 1.15 Other | | 0.06575 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 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: 350100.0 ave 350100 max 350100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350100 Ave neighs/atom = 175.05000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437831026928, Press = -0.062343349341323 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8192.2148 -8192.2148 -8269.0255 -8269.0255 297.26519 297.26519 22235.187 22235.187 2232.0362 2232.0362 119000 -8194.9419 -8194.9419 -8269.1399 -8269.1399 287.15397 287.15397 22269.915 22269.915 -410.26963 -410.26963 Loop time of 32.5272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.035 hours/ns, 30.743 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 | 31.964 | 31.964 | 31.964 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.39 Output | 0.00019803 | 0.00019803 | 0.00019803 | 0.0 | 0.00 Modify | 0.36904 | 0.36904 | 0.36904 | 0.0 | 1.13 Other | | 0.06631 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 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: 349564.0 ave 349564 max 349564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349564 Ave neighs/atom = 174.78200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.455188350091, Press = 0.0598724957490722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8194.9419 -8194.9419 -8269.1399 -8269.1399 287.15397 287.15397 22269.915 22269.915 -410.26963 -410.26963 120000 -8192.8516 -8192.8516 -8269.1054 -8269.1054 295.11034 295.11034 22280.363 22280.363 -1684.4858 -1684.4858 Loop time of 32.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.128 hours/ns, 30.432 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 | 32.287 | 32.287 | 32.287 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13049 | 0.13049 | 0.13049 | 0.0 | 0.40 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.3764 | 0.3764 | 0.3764 | 0.0 | 1.15 Other | | 0.06657 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5499.00 ave 5499 max 5499 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: 349578.0 ave 349578 max 349578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349578 Ave neighs/atom = 174.78900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.447421803183, Press = -0.399517795190243 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8192.8516 -8192.8516 -8269.1054 -8269.1054 295.11034 295.11034 22280.363 22280.363 -1684.4858 -1684.4858 121000 -8195.1749 -8195.1749 -8267.9346 -8267.9346 281.58752 281.58752 22310.311 22310.311 -3015.4693 -3015.4693 Loop time of 32.3781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.668 ns/day, 8.994 hours/ns, 30.885 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 | 31.818 | 31.818 | 31.818 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12787 | 0.12787 | 0.12787 | 0.0 | 0.39 Output | 0.00015623 | 0.00015623 | 0.00015623 | 0.0 | 0.00 Modify | 0.36642 | 0.36642 | 0.36642 | 0.0 | 1.13 Other | | 0.06612 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5526.00 ave 5526 max 5526 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: 349258.0 ave 349258 max 349258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349258 Ave neighs/atom = 174.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.419646244618, Press = -0.703514323570481 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8195.1749 -8195.1749 -8267.9346 -8267.9346 281.58752 281.58752 22310.311 22310.311 -3015.4693 -3015.4693 122000 -8193.5118 -8193.5118 -8268.5486 -8268.5486 290.40024 290.40024 22282.516 22282.516 -1588.2628 -1588.2628 Loop time of 33.074 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.187 hours/ns, 30.235 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 | 32.5 | 32.5 | 32.5 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12961 | 0.12961 | 0.12961 | 0.0 | 0.39 Output | 0.00019978 | 0.00019978 | 0.00019978 | 0.0 | 0.00 Modify | 0.37769 | 0.37769 | 0.37769 | 0.0 | 1.14 Other | | 0.06645 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 348998.0 ave 348998 max 348998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348998 Ave neighs/atom = 174.49900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410880952152, Press = -0.809618207692078 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8193.5118 -8193.5118 -8268.5486 -8268.5486 290.40024 290.40024 22282.516 22282.516 -1588.2628 -1588.2628 123000 -8193.4933 -8193.4933 -8267.5316 -8267.5316 286.536 286.536 22248.629 22248.629 2016.243 2016.243 Loop time of 32.2347 on 1 procs for 1000 steps with 2000 atoms Performance: 2.680 ns/day, 8.954 hours/ns, 31.023 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 | 31.673 | 31.673 | 31.673 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12819 | 0.12819 | 0.12819 | 0.0 | 0.40 Output | 0.00020113 | 0.00020113 | 0.00020113 | 0.0 | 0.00 Modify | 0.3673 | 0.3673 | 0.3673 | 0.0 | 1.14 Other | | 0.06584 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 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: 349200.0 ave 349200 max 349200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349200 Ave neighs/atom = 174.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382893988307, Press = -0.789324551832771 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8193.4933 -8193.4933 -8267.5316 -8267.5316 286.536 286.536 22248.629 22248.629 2016.243 2016.243 124000 -8194.8771 -8194.8771 -8271.0486 -8271.0486 294.79163 294.79163 22227.689 22227.689 2436.0771 2436.0771 Loop time of 32.4477 on 1 procs for 1000 steps with 2000 atoms Performance: 2.663 ns/day, 9.013 hours/ns, 30.819 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 | 31.884 | 31.884 | 31.884 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12781 | 0.12781 | 0.12781 | 0.0 | 0.39 Output | 0.00015716 | 0.00015716 | 0.00015716 | 0.0 | 0.00 Modify | 0.36905 | 0.36905 | 0.36905 | 0.0 | 1.14 Other | | 0.06666 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5523.00 ave 5523 max 5523 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: 349896.0 ave 349896 max 349896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349896 Ave neighs/atom = 174.94800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.378929040307, Press = -0.229831355885917 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8194.8771 -8194.8771 -8271.0486 -8271.0486 294.79163 294.79163 22227.689 22227.689 2436.0771 2436.0771 125000 -8193.265 -8193.265 -8269.357 -8269.357 294.48413 294.48413 22247.187 22247.187 1266.8816 1266.8816 Loop time of 32.3618 on 1 procs for 1000 steps with 2000 atoms Performance: 2.670 ns/day, 8.989 hours/ns, 30.901 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 | 31.801 | 31.801 | 31.801 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12792 | 0.12792 | 0.12792 | 0.0 | 0.40 Output | 0.00015554 | 0.00015554 | 0.00015554 | 0.0 | 0.00 Modify | 0.36573 | 0.36573 | 0.36573 | 0.0 | 1.13 Other | | 0.06655 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 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: 350200.0 ave 350200 max 350200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350200 Ave neighs/atom = 175.10000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384641271736, Press = 0.158351281134246 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8193.265 -8193.265 -8269.357 -8269.357 294.48413 294.48413 22247.187 22247.187 1266.8816 1266.8816 126000 -8192.7792 -8192.7792 -8269.2574 -8269.2574 295.97874 295.97874 22259.821 22259.821 313.14144 313.14144 Loop time of 32.8821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.628 ns/day, 9.134 hours/ns, 30.412 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 | 32.308 | 32.308 | 32.308 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13009 | 0.13009 | 0.13009 | 0.0 | 0.40 Output | 0.00015732 | 0.00015732 | 0.00015732 | 0.0 | 0.00 Modify | 0.3768 | 0.3768 | 0.3768 | 0.0 | 1.15 Other | | 0.06693 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349852.0 ave 349852 max 349852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349852 Ave neighs/atom = 174.92600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.384758823696, Press = 0.0660176647644674 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8192.7792 -8192.7792 -8269.2574 -8269.2574 295.97874 295.97874 22259.821 22259.821 313.14144 313.14144 127000 -8192.2422 -8192.2422 -8268.0397 -8268.0397 293.34426 293.34426 22270.855 22270.855 -121.18206 -121.18206 Loop time of 33.0773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.612 ns/day, 9.188 hours/ns, 30.232 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 | 32.509 | 32.509 | 32.509 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12919 | 0.12919 | 0.12919 | 0.0 | 0.39 Output | 0.00016459 | 0.00016459 | 0.00016459 | 0.0 | 0.00 Modify | 0.37262 | 0.37262 | 0.37262 | 0.0 | 1.13 Other | | 0.06615 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500.00 ave 5500 max 5500 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: 349792.0 ave 349792 max 349792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349792 Ave neighs/atom = 174.89600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.370192695506, Press = 0.0862773388089588 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8192.2422 -8192.2422 -8268.0397 -8268.0397 293.34426 293.34426 22270.855 22270.855 -121.18206 -121.18206 128000 -8195.2 -8195.2 -8271.3151 -8271.3151 294.57352 294.57352 22275.823 22275.823 -1807.68 -1807.68 Loop time of 32.8504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.125 hours/ns, 30.441 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 | 32.282 | 32.282 | 32.282 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12867 | 0.12867 | 0.12867 | 0.0 | 0.39 Output | 0.00015467 | 0.00015467 | 0.00015467 | 0.0 | 0.00 Modify | 0.37246 | 0.37246 | 0.37246 | 0.0 | 1.13 Other | | 0.06679 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 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: 349278.0 ave 349278 max 349278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349278 Ave neighs/atom = 174.63900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353227563733, Press = 0.20566267390144 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8195.2 -8195.2 -8271.3151 -8271.3151 294.57352 294.57352 22275.823 22275.823 -1807.68 -1807.68 129000 -8192.6308 -8192.6308 -8267.967 -8267.967 291.55908 291.55908 22290.516 22290.516 -1712.9437 -1712.9437 Loop time of 34.4438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.508 ns/day, 9.568 hours/ns, 29.033 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 | 33.828 | 33.828 | 33.828 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 0.40 Output | 0.00019403 | 0.00019403 | 0.00019403 | 0.0 | 0.00 Modify | 0.40961 | 0.40961 | 0.40961 | 0.0 | 1.19 Other | | 0.06812 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349540.0 ave 349540 max 349540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349540 Ave neighs/atom = 174.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.328183535883, Press = -0.43400798270407 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8192.6308 -8192.6308 -8267.967 -8267.967 291.55908 291.55908 22290.516 22290.516 -1712.9437 -1712.9437 130000 -8195.4263 -8195.4263 -8273.062 -8273.062 300.45837 300.45837 22274.851 22274.851 -2078.3698 -2078.3698 Loop time of 32.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.649 ns/day, 9.062 hours/ns, 30.654 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 | 32.056 | 32.056 | 32.056 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.40 Output | 0.00015734 | 0.00015734 | 0.00015734 | 0.0 | 0.00 Modify | 0.37027 | 0.37027 | 0.37027 | 0.0 | 1.14 Other | | 0.0658 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516.00 ave 5516 max 5516 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: 349330.0 ave 349330 max 349330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349330 Ave neighs/atom = 174.66500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.322416742781, Press = -0.424813571483753 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8195.4263 -8195.4263 -8273.062 -8273.062 300.45837 300.45837 22274.851 22274.851 -2078.3698 -2078.3698 131000 -8190.5807 -8190.5807 -8267.4134 -8267.4134 297.35045 297.35045 22272.98 22272.98 298.25844 298.25844 Loop time of 32.4727 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 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 | 31.908 | 31.908 | 31.908 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12906 | 0.12906 | 0.12906 | 0.0 | 0.40 Output | 0.00015123 | 0.00015123 | 0.00015123 | 0.0 | 0.00 Modify | 0.36985 | 0.36985 | 0.36985 | 0.0 | 1.14 Other | | 0.06588 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5536.00 ave 5536 max 5536 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: 349240.0 ave 349240 max 349240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349240 Ave neighs/atom = 174.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.315173348555, Press = -0.924796147570157 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8190.5807 -8190.5807 -8267.4134 -8267.4134 297.35045 297.35045 22272.98 22272.98 298.25844 298.25844 132000 -8196.0322 -8196.0322 -8269.7732 -8269.7732 285.38535 285.38535 22268.324 22268.324 -541.41402 -541.41402 Loop time of 33.2493 on 1 procs for 1000 steps with 2000 atoms Performance: 2.599 ns/day, 9.236 hours/ns, 30.076 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 | 32.666 | 32.666 | 32.666 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.40 Output | 0.00015821 | 0.00015821 | 0.00015821 | 0.0 | 0.00 Modify | 0.38332 | 0.38332 | 0.38332 | 0.0 | 1.15 Other | | 0.06667 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5531.00 ave 5531 max 5531 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: 349682.0 ave 349682 max 349682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349682 Ave neighs/atom = 174.84100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.311968781549, Press = -0.970709162261374 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8196.0322 -8196.0322 -8269.7732 -8269.7732 285.38535 285.38535 22268.324 22268.324 -541.41402 -541.41402 133000 -8192.8505 -8192.8505 -8269.0411 -8269.0411 294.8657 294.8657 22263.575 22263.575 -85.175924 -85.175924 Loop time of 32.0058 on 1 procs for 1000 steps with 2000 atoms Performance: 2.700 ns/day, 8.891 hours/ns, 31.244 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 | 31.45 | 31.45 | 31.45 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12704 | 0.12704 | 0.12704 | 0.0 | 0.40 Output | 0.00045205 | 0.00045205 | 0.00045205 | 0.0 | 0.00 Modify | 0.36186 | 0.36186 | 0.36186 | 0.0 | 1.13 Other | | 0.06669 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5498.00 ave 5498 max 5498 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: 349136.0 ave 349136 max 349136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349136 Ave neighs/atom = 174.56800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.324079214767, Press = -0.958612916482488 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8192.8505 -8192.8505 -8269.0411 -8269.0411 294.8657 294.8657 22263.575 22263.575 -85.175924 -85.175924 134000 -8190.0258 -8190.0258 -8269.3309 -8269.3309 306.9188 306.9188 22273.68 22273.68 -460.66613 -460.66613 Loop time of 32.0156 on 1 procs for 1000 steps with 2000 atoms Performance: 2.699 ns/day, 8.893 hours/ns, 31.235 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 | 31.46 | 31.46 | 31.46 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12607 | 0.12607 | 0.12607 | 0.0 | 0.39 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.36289 | 0.36289 | 0.36289 | 0.0 | 1.13 Other | | 0.0662 | | | 0.21 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5511.00 ave 5511 max 5511 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: 349276.0 ave 349276 max 349276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349276 Ave neighs/atom = 174.63800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.330325408655, Press = -0.459029639588083 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8190.0258 -8190.0258 -8269.3309 -8269.3309 306.9188 306.9188 22273.68 22273.68 -460.66613 -460.66613 135000 -8195.0789 -8195.0789 -8269.339 -8269.339 287.3946 287.3946 22232.544 22232.544 2430.6231 2430.6231 Loop time of 32.6953 on 1 procs for 1000 steps with 2000 atoms Performance: 2.643 ns/day, 9.082 hours/ns, 30.585 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 | 32.123 | 32.123 | 32.123 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.40 Output | 0.00015719 | 0.00015719 | 0.00015719 | 0.0 | 0.00 Modify | 0.37619 | 0.37619 | 0.37619 | 0.0 | 1.15 Other | | 0.06696 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 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: 349622.0 ave 349622 max 349622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349622 Ave neighs/atom = 174.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.346291085331, Press = -0.462869013633755 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8195.0789 -8195.0789 -8269.339 -8269.339 287.3946 287.3946 22232.544 22232.544 2430.6231 2430.6231 136000 -8193.3293 -8193.3293 -8268.6619 -8268.6619 291.54506 291.54506 22238.161 22238.161 2599.5207 2599.5207 Loop time of 32.6032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.672 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 | 32.036 | 32.036 | 32.036 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12957 | 0.12957 | 0.12957 | 0.0 | 0.40 Output | 0.00015803 | 0.00015803 | 0.00015803 | 0.0 | 0.00 Modify | 0.37142 | 0.37142 | 0.37142 | 0.0 | 1.14 Other | | 0.06634 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5520.00 ave 5520 max 5520 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: 349820.0 ave 349820 max 349820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349820 Ave neighs/atom = 174.91000 Neighbor list builds = 0 Dangerous builds = 0 22265.572327314 LAMMPS calculation completed