LAMMPS (23 Jun 2022) 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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_612225165948_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43665.961 43665.961 3200.8722 3200.8722 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 Loop time of 107.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.805 ns/day, 29.800 hours/ns, 9.321 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.12 | 107.12 | 107.12 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022218 | 0.022218 | 0.022218 | 0.0 | 0.02 Output | 0.00018316 | 0.00018316 | 0.00018316 | 0.0 | 0.00 Modify | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.12 Other | | 0.01295 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17530.093 -17530.093 -17668.356 -17668.356 267.47983 267.47983 44119.697 44119.697 -2026.3006 -2026.3006 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7764 1072.7764 Loop time of 113.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.472 hours/ns, 8.826 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.14 | 113.14 | 113.14 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022747 | 0.022747 | 0.022747 | 0.0 | 0.02 Output | 9.8835e-05 | 9.8835e-05 | 9.8835e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 0.11 Other | | 0.01164 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540472 ave 540472 max 540472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540472 Ave neighs/atom = 135.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17537.851 -17537.851 -17665.863 -17665.863 247.64814 247.64814 44046.438 44046.438 1072.7764 1072.7764 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50613 -111.50613 Loop time of 113.357 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.488 hours/ns, 8.822 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.2 | 113.2 | 113.2 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 0.02 Output | 8.4189e-05 | 8.4189e-05 | 8.4189e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.11 Other | | 0.01162 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6111 ave 6111 max 6111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540804 ave 540804 max 540804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540804 Ave neighs/atom = 135.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17537.617 -17537.617 -17668.667 -17668.667 253.52539 253.52539 44068.269 44068.269 -111.50613 -111.50613 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15917 -268.15917 Loop time of 113.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.415 hours/ns, 8.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.94 | 112.94 | 112.94 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022715 | 0.022715 | 0.022715 | 0.0 | 0.02 Output | 7.9239e-05 | 7.9239e-05 | 7.9239e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.11 Other | | 0.01159 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540786 ave 540786 max 540786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540786 Ave neighs/atom = 135.1965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.019 -17535.019 -17664.216 -17664.216 249.94055 249.94055 44083.053 44083.053 -268.15917 -268.15917 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 Loop time of 113.227 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.452 hours/ns, 8.832 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.07 | 113.07 | 113.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023227 | 0.023227 | 0.023227 | 0.0 | 0.02 Output | 5.8199e-05 | 5.8199e-05 | 5.8199e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.11 Other | | 0.01167 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540672 ave 540672 max 540672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540672 Ave neighs/atom = 135.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.913475421817, Press = -532.832302634528 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17538.817 -17538.817 -17671.232 -17671.232 256.16704 256.16704 44032.977 44032.977 1228.552 1228.552 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0554 -1397.0554 Loop time of 113.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.449 hours/ns, 8.833 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.06 | 113.06 | 113.06 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022891 | 0.022891 | 0.022891 | 0.0 | 0.02 Output | 5.7348e-05 | 5.7348e-05 | 5.7348e-05 | 0.0 | 0.00 Modify | 0.12588 | 0.12588 | 0.12588 | 0.0 | 0.11 Other | | 0.01155 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808174862654, Press = -42.2790071587075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17534.041 -17534.041 -17664.645 -17664.645 252.66261 252.66261 44110.352 44110.352 -1397.0554 -1397.0554 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.171 1429.171 Loop time of 113.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.482 hours/ns, 8.823 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.17 | 113.17 | 113.17 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 0.02 Output | 5.5073e-05 | 5.5073e-05 | 5.5073e-05 | 0.0 | 0.00 Modify | 0.12643 | 0.12643 | 0.12643 | 0.0 | 0.11 Other | | 0.01175 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540586 ave 540586 max 540586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540586 Ave neighs/atom = 135.1465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02878825845, Press = -5.41001646880509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17538.784 -17538.784 -17668.817 -17668.817 251.55639 251.55639 44033.259 44033.259 1429.171 1429.171 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33475 -566.33475 Loop time of 113.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.439 hours/ns, 8.835 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.02 | 113.02 | 113.02 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023039 | 0.023039 | 0.023039 | 0.0 | 0.02 Output | 5.1547e-05 | 5.1547e-05 | 5.1547e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.11 Other | | 0.01171 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540700 ave 540700 max 540700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540700 Ave neighs/atom = 135.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007077256821, Press = -29.3109492745607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17536.264 -17536.264 -17670.456 -17670.456 259.60338 259.60338 44076.851 44076.851 -566.33475 -566.33475 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9336 -1040.9336 Loop time of 113.218 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.450 hours/ns, 8.832 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.06 | 113.06 | 113.06 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022892 | 0.022892 | 0.022892 | 0.0 | 0.02 Output | 5.5374e-05 | 5.5374e-05 | 5.5374e-05 | 0.0 | 0.00 Modify | 0.12555 | 0.12555 | 0.12555 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540560 ave 540560 max 540560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540560 Ave neighs/atom = 135.14 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.578876781712, Press = -2.44063830367872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17537.79 -17537.79 -17668.187 -17668.187 252.26117 252.26117 44093.367 44093.367 -1040.9336 -1040.9336 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51189 253.51189 44030.478 44030.478 1715.3655 1715.3655 Loop time of 113.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.494 hours/ns, 8.820 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.22 | 113.22 | 113.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.02 Output | 5.1757e-05 | 5.1757e-05 | 5.1757e-05 | 0.0 | 0.00 Modify | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.11 Other | | 0.01125 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.499438378109, Press = -9.90855126639701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17536.06 -17536.06 -17667.104 -17667.104 253.51189 253.51189 44030.478 44030.478 1715.3655 1715.3655 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83381 249.83381 44110.878 44110.878 -1599.8423 -1599.8423 Loop time of 113.095 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.415 hours/ns, 8.842 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.93 | 112.93 | 112.93 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02298 | 0.02298 | 0.02298 | 0.0 | 0.02 Output | 4.9803e-05 | 4.9803e-05 | 4.9803e-05 | 0.0 | 0.00 Modify | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.11 Other | | 0.01133 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540890 ave 540890 max 540890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540890 Ave neighs/atom = 135.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.498973917603, Press = -9.44132223515292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17536.5 -17536.5 -17665.642 -17665.642 249.83381 249.83381 44110.878 44110.878 -1599.8423 -1599.8423 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61164 246.61164 44038.667 44038.667 1017.9022 1017.9022 Loop time of 113.057 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.405 hours/ns, 8.845 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.9 | 112.9 | 112.9 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022829 | 0.022829 | 0.022829 | 0.0 | 0.02 Output | 5.2629e-05 | 5.2629e-05 | 5.2629e-05 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.11 Other | | 0.01156 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540698 ave 540698 max 540698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540698 Ave neighs/atom = 135.1745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.509910873716, Press = -1.18158891729651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17542.273 -17542.273 -17669.749 -17669.749 246.61164 246.61164 44038.667 44038.667 1017.9022 1017.9022 13000 -17535.201 -17535.201 -17668.99 -17668.99 258.82288 258.82288 44075.229 44075.229 -283.8034 -283.8034 Loop time of 113.219 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.450 hours/ns, 8.832 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.06 | 113.06 | 113.06 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023155 | 0.023155 | 0.023155 | 0.0 | 0.02 Output | 5.5484e-05 | 5.5484e-05 | 5.5484e-05 | 0.0 | 0.00 Modify | 0.12584 | 0.12584 | 0.12584 | 0.0 | 0.11 Other | | 0.01123 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6179 ave 6179 max 6179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.470505393098, Press = -8.51148346685022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17535.201 -17535.201 -17668.99 -17668.99 258.82288 258.82288 44075.229 44075.229 -283.8034 -283.8034 14000 -17538.317 -17538.317 -17670.222 -17670.222 255.17825 255.17825 44077.55 44077.55 -569.3214 -569.3214 Loop time of 112.89 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.358 hours/ns, 8.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.73 | 112.73 | 112.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022707 | 0.022707 | 0.022707 | 0.0 | 0.02 Output | 9.2595e-05 | 9.2595e-05 | 9.2595e-05 | 0.0 | 0.00 Modify | 0.12545 | 0.12545 | 0.12545 | 0.0 | 0.11 Other | | 0.01148 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540794 ave 540794 max 540794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540794 Ave neighs/atom = 135.1985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424650626815, Press = -2.98645408007798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17538.317 -17538.317 -17670.222 -17670.222 255.17825 255.17825 44077.55 44077.55 -569.3214 -569.3214 15000 -17536.263 -17536.263 -17667.152 -17667.152 253.21386 253.21386 44044.552 44044.552 1117.396 1117.396 Loop time of 113.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.452 hours/ns, 8.832 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.07 | 113.07 | 113.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022932 | 0.022932 | 0.022932 | 0.0 | 0.02 Output | 5.315e-05 | 5.315e-05 | 5.315e-05 | 0.0 | 0.00 Modify | 0.12564 | 0.12564 | 0.12564 | 0.0 | 0.11 Other | | 0.01158 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.351039935347, Press = -4.91529596730552 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17536.263 -17536.263 -17667.152 -17667.152 253.21386 253.21386 44044.552 44044.552 1117.396 1117.396 16000 -17539.632 -17539.632 -17670.706 -17670.706 253.57316 253.57316 44129.338 44129.338 -2828.8076 -2828.8076 Loop time of 113.164 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.435 hours/ns, 8.837 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.01 | 113.01 | 113.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022606 | 0.022606 | 0.022606 | 0.0 | 0.02 Output | 4.9574e-05 | 4.9574e-05 | 4.9574e-05 | 0.0 | 0.00 Modify | 0.12498 | 0.12498 | 0.12498 | 0.0 | 0.11 Other | | 0.01133 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540984 ave 540984 max 540984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540984 Ave neighs/atom = 135.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424971690118, Press = -5.39227160582717 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17539.632 -17539.632 -17670.706 -17670.706 253.57316 253.57316 44129.338 44129.338 -2828.8076 -2828.8076 17000 -17535.403 -17535.403 -17668.395 -17668.395 257.28176 257.28176 44019.881 44019.881 2017.4558 2017.4558 Loop time of 113.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.444 hours/ns, 8.834 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.04 | 113.04 | 113.04 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023028 | 0.023028 | 0.023028 | 0.0 | 0.02 Output | 5.2489e-05 | 5.2489e-05 | 5.2489e-05 | 0.0 | 0.00 Modify | 0.12561 | 0.12561 | 0.12561 | 0.0 | 0.11 Other | | 0.01152 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540490 ave 540490 max 540490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540490 Ave neighs/atom = 135.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.57495787232, Press = -0.710190780974121 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17535.403 -17535.403 -17668.395 -17668.395 257.28176 257.28176 44019.881 44019.881 2017.4558 2017.4558 18000 -17534.375 -17534.375 -17664.094 -17664.094 250.95056 250.95056 44084.465 44084.465 -356.27863 -356.27863 Loop time of 113.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.436 hours/ns, 8.836 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.01 | 113.01 | 113.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.02 Output | 4.9112e-05 | 4.9112e-05 | 4.9112e-05 | 0.0 | 0.00 Modify | 0.1254 | 0.1254 | 0.1254 | 0.0 | 0.11 Other | | 0.01152 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540980 ave 540980 max 540980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540980 Ave neighs/atom = 135.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.665188540916, Press = -5.25853138771398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17534.375 -17534.375 -17664.094 -17664.094 250.95056 250.95056 44084.465 44084.465 -356.27863 -356.27863 19000 -17539.153 -17539.153 -17669.818 -17669.818 252.77866 252.77866 44064.379 44064.379 -57.12463 -57.12463 Loop time of 112.998 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.388 hours/ns, 8.850 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.84 | 112.84 | 112.84 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022896 | 0.022896 | 0.022896 | 0.0 | 0.02 Output | 5.3761e-05 | 5.3761e-05 | 5.3761e-05 | 0.0 | 0.00 Modify | 0.12513 | 0.12513 | 0.12513 | 0.0 | 0.11 Other | | 0.01125 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540902 ave 540902 max 540902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540902 Ave neighs/atom = 135.2255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786667038554, Press = -1.83143029235701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17539.153 -17539.153 -17669.818 -17669.818 252.77866 252.77866 44064.379 44064.379 -57.12463 -57.12463 20000 -17540.387 -17540.387 -17668.52 -17668.52 247.88378 247.88378 44061.418 44061.418 172.94092 172.94092 Loop time of 112.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.386 hours/ns, 8.850 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.83 | 112.83 | 112.83 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022771 | 0.022771 | 0.022771 | 0.0 | 0.02 Output | 7.7756e-05 | 7.7756e-05 | 7.7756e-05 | 0.0 | 0.00 Modify | 0.12556 | 0.12556 | 0.12556 | 0.0 | 0.11 Other | | 0.01136 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.1925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815802677135, Press = -2.7305339828509 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17540.387 -17540.387 -17668.52 -17668.52 247.88378 247.88378 44061.418 44061.418 172.94092 172.94092 21000 -17536.626 -17536.626 -17666.985 -17666.985 252.18787 252.18787 44083.184 44083.184 -501.88755 -501.88755 Loop time of 113.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.763 ns/day, 31.471 hours/ns, 8.826 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.14 | 113.14 | 113.14 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.02 Output | 5.9251e-05 | 5.9251e-05 | 5.9251e-05 | 0.0 | 0.00 Modify | 0.12571 | 0.12571 | 0.12571 | 0.0 | 0.11 Other | | 0.01166 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6169 ave 6169 max 6169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540766 ave 540766 max 540766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540766 Ave neighs/atom = 135.1915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838830303683, Press = -2.99597813016106 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17536.626 -17536.626 -17666.985 -17666.985 252.18787 252.18787 44083.184 44083.184 -501.88755 -501.88755 22000 -17529.685 -17529.685 -17665.181 -17665.181 262.12569 262.12569 44076.28 44076.28 48.146281 48.146281 Loop time of 112.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.380 hours/ns, 8.852 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.81 | 112.81 | 112.81 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022634 | 0.022634 | 0.022634 | 0.0 | 0.02 Output | 5.304e-05 | 5.304e-05 | 5.304e-05 | 0.0 | 0.00 Modify | 0.12534 | 0.12534 | 0.12534 | 0.0 | 0.11 Other | | 0.01115 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540712 ave 540712 max 540712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540712 Ave neighs/atom = 135.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859929832586, Press = -2.44355559603254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17529.685 -17529.685 -17665.181 -17665.181 262.12569 262.12569 44076.28 44076.28 48.146281 48.146281 23000 -17538.05 -17538.05 -17666.313 -17666.313 248.13324 248.13324 44089.291 44089.291 -781.56007 -781.56007 Loop time of 113.037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.399 hours/ns, 8.847 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 | 112.88 | 112.88 | 112.88 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023012 | 0.023012 | 0.023012 | 0.0 | 0.02 Output | 5.2128e-05 | 5.2128e-05 | 5.2128e-05 | 0.0 | 0.00 Modify | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.11 Other | | 0.01141 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6146 ave 6146 max 6146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540878 ave 540878 max 540878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540878 Ave neighs/atom = 135.2195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955411408699, Press = -3.09673365356106 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17538.05 -17538.05 -17666.313 -17666.313 248.13324 248.13324 44089.291 44089.291 -781.56007 -781.56007 24000 -17535.996 -17535.996 -17666.994 -17666.994 253.42384 253.42384 44051.757 44051.757 774.79871 774.79871 Loop time of 112.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.265 hours/ns, 8.885 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 | 112.39 | 112.39 | 112.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022722 | 0.022722 | 0.022722 | 0.0 | 0.02 Output | 4.9223e-05 | 4.9223e-05 | 4.9223e-05 | 0.0 | 0.00 Modify | 0.12515 | 0.12515 | 0.12515 | 0.0 | 0.11 Other | | 0.01156 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540720 ave 540720 max 540720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540720 Ave neighs/atom = 135.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989176288606, Press = -0.697288712538851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17535.996 -17535.996 -17666.994 -17666.994 253.42384 253.42384 44051.757 44051.757 774.79871 774.79871 25000 -17540.674 -17540.674 -17669.166 -17669.166 248.57674 248.57674 44064.455 44064.455 13.999885 13.999885 Loop time of 112.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.324 hours/ns, 8.868 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 | 112.61 | 112.61 | 112.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023005 | 0.023005 | 0.023005 | 0.0 | 0.02 Output | 4.6628e-05 | 4.6628e-05 | 4.6628e-05 | 0.0 | 0.00 Modify | 0.12517 | 0.12517 | 0.12517 | 0.0 | 0.11 Other | | 0.01125 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6164 ave 6164 max 6164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540944 ave 540944 max 540944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540944 Ave neighs/atom = 135.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.923003016388, Press = -4.62077822901339 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17540.674 -17540.674 -17669.166 -17669.166 248.57674 248.57674 44064.455 44064.455 13.999885 13.999885 26000 -17536.083 -17536.083 -17667.954 -17667.954 255.1132 255.1132 44099.592 44099.592 -1306.1834 -1306.1834 Loop time of 112.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.286 hours/ns, 8.879 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 | 112.47 | 112.47 | 112.47 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022893 | 0.022893 | 0.022893 | 0.0 | 0.02 Output | 5.2579e-05 | 5.2579e-05 | 5.2579e-05 | 0.0 | 0.00 Modify | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.11 Other | | 0.01132 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901704771737, Press = 0.10421544212122 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17536.083 -17536.083 -17667.954 -17667.954 255.1132 255.1132 44099.592 44099.592 -1306.1834 -1306.1834 27000 -17541.971 -17541.971 -17668.381 -17668.381 244.54937 244.54937 44032.929 44032.929 1303.6468 1303.6468 Loop time of 112.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.347 hours/ns, 8.861 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 | 112.69 | 112.69 | 112.69 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023013 | 0.023013 | 0.023013 | 0.0 | 0.02 Output | 4.8682e-05 | 4.8682e-05 | 4.8682e-05 | 0.0 | 0.00 Modify | 0.12547 | 0.12547 | 0.12547 | 0.0 | 0.11 Other | | 0.01154 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540570 ave 540570 max 540570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540570 Ave neighs/atom = 135.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899260773282, Press = -2.48588065074095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17541.971 -17541.971 -17668.381 -17668.381 244.54937 244.54937 44032.929 44032.929 1303.6468 1303.6468 28000 -17535.8 -17535.8 -17668.429 -17668.429 256.57965 256.57965 44082.736 44082.736 -612.80181 -612.80181 Loop time of 112.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.293 hours/ns, 8.877 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 | 112.5 | 112.5 | 112.5 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022859 | 0.022859 | 0.022859 | 0.0 | 0.02 Output | 4.9062e-05 | 4.9062e-05 | 4.9062e-05 | 0.0 | 0.00 Modify | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.11 Other | | 0.01119 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540938 ave 540938 max 540938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540938 Ave neighs/atom = 135.2345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865197771345, Press = -2.11387347490214 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17535.8 -17535.8 -17668.429 -17668.429 256.57965 256.57965 44082.736 44082.736 -612.80181 -612.80181 29000 -17535.117 -17535.117 -17668.232 -17668.232 257.51921 257.51921 44060.663 44060.663 423.15472 423.15472 Loop time of 112.849 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.347 hours/ns, 8.861 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 | 112.69 | 112.69 | 112.69 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023042 | 0.023042 | 0.023042 | 0.0 | 0.02 Output | 5.4252e-05 | 5.4252e-05 | 5.4252e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 0.11 Other | | 0.01141 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6143 ave 6143 max 6143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540570 ave 540570 max 540570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540570 Ave neighs/atom = 135.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825508944364, Press = -1.17812032117058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17535.117 -17535.117 -17668.232 -17668.232 257.51921 257.51921 44060.663 44060.663 423.15472 423.15472 30000 -17537.818 -17537.818 -17667.88 -17667.88 251.61306 251.61306 44067.676 44067.676 -3.7572007 -3.7572007 Loop time of 112.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.292 hours/ns, 8.877 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 | 112.49 | 112.49 | 112.49 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022872 | 0.022872 | 0.022872 | 0.0 | 0.02 Output | 4.7068e-05 | 4.7068e-05 | 4.7068e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.11 Other | | 0.01123 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540618 ave 540618 max 540618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540618 Ave neighs/atom = 135.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861075990113, Press = -3.17202395538361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17537.818 -17537.818 -17667.88 -17667.88 251.61306 251.61306 44067.676 44067.676 -3.7572007 -3.7572007 31000 -17534.245 -17534.245 -17666.005 -17666.005 254.89856 254.89856 44104.548 44104.548 -1235.0254 -1235.0254 Loop time of 112.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.264 hours/ns, 8.885 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 | 112.39 | 112.39 | 112.39 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022823 | 0.022823 | 0.022823 | 0.0 | 0.02 Output | 4.1959e-05 | 4.1959e-05 | 4.1959e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.11 Other | | 0.0111 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540660 ave 540660 max 540660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540660 Ave neighs/atom = 135.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863491239547, Press = 0.282153100323093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17534.245 -17534.245 -17666.005 -17666.005 254.89856 254.89856 44104.548 44104.548 -1235.0254 -1235.0254 32000 -17537.38 -17537.38 -17668.672 -17668.672 253.99359 253.99359 44017.293 44017.293 2098.0894 2098.0894 Loop time of 112.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.319 hours/ns, 8.869 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 | 112.59 | 112.59 | 112.59 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022712 | 0.022712 | 0.022712 | 0.0 | 0.02 Output | 4.4654e-05 | 4.4654e-05 | 4.4654e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.11 Other | | 0.01096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540548 ave 540548 max 540548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540548 Ave neighs/atom = 135.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880169217109, Press = -2.39269375575742 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17537.38 -17537.38 -17668.672 -17668.672 253.99359 253.99359 44017.293 44017.293 2098.0894 2098.0894 33000 -17537.142 -17537.142 -17670.261 -17670.261 257.52758 257.52758 44088.791 44088.791 -1063.6641 -1063.6641 Loop time of 112.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.286 hours/ns, 8.879 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 | 112.47 | 112.47 | 112.47 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022863 | 0.022863 | 0.022863 | 0.0 | 0.02 Output | 4.7509e-05 | 4.7509e-05 | 4.7509e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.11 Other | | 0.01111 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6131 ave 6131 max 6131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540772 ave 540772 max 540772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540772 Ave neighs/atom = 135.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826612785051, Press = -1.52721390534375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17537.142 -17537.142 -17670.261 -17670.261 257.52758 257.52758 44088.791 44088.791 -1063.6641 -1063.6641 34000 -17538.617 -17538.617 -17668.426 -17668.426 251.12337 251.12337 44054.082 44054.082 533.56031 533.56031 Loop time of 112.836 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.343 hours/ns, 8.862 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 | 112.68 | 112.68 | 112.68 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022765 | 0.022765 | 0.022765 | 0.0 | 0.02 Output | 6.0604e-05 | 6.0604e-05 | 6.0604e-05 | 0.0 | 0.00 Modify | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.11 Other | | 0.01097 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540594 ave 540594 max 540594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540594 Ave neighs/atom = 135.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841352161046, Press = -0.995731036900886 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17538.617 -17538.617 -17668.426 -17668.426 251.12337 251.12337 44054.082 44054.082 533.56031 533.56031 35000 -17535.486 -17535.486 -17666.474 -17666.474 253.40651 253.40651 44075.586 44075.586 -176.66064 -176.66064 Loop time of 112.481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.245 hours/ns, 8.890 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 | 112.32 | 112.32 | 112.32 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022939 | 0.022939 | 0.022939 | 0.0 | 0.02 Output | 6.406e-05 | 6.406e-05 | 6.406e-05 | 0.0 | 0.00 Modify | 0.12286 | 0.12286 | 0.12286 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540770 ave 540770 max 540770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540770 Ave neighs/atom = 135.1925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.856494338919, Press = -2.28380616640655 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17535.486 -17535.486 -17666.474 -17666.474 253.40651 253.40651 44075.586 44075.586 -176.66064 -176.66064 36000 -17538.881 -17538.881 -17668.766 -17668.766 251.27146 251.27146 44080.293 44080.293 -639.85732 -639.85732 Loop time of 112.764 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 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 | 112.61 | 112.61 | 112.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 0.02 Output | 7.3659e-05 | 7.3659e-05 | 7.3659e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.11 Other | | 0.01096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540748 ave 540748 max 540748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540748 Ave neighs/atom = 135.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.866903879658, Press = -0.234045246967201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17538.881 -17538.881 -17668.766 -17668.766 251.27146 251.27146 44080.293 44080.293 -639.85732 -639.85732 37000 -17534.933 -17534.933 -17665.475 -17665.475 252.54239 252.54239 44015.385 44015.385 2462.1277 2462.1277 Loop time of 112.475 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.243 hours/ns, 8.891 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 | 112.32 | 112.32 | 112.32 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023004 | 0.023004 | 0.023004 | 0.0 | 0.02 Output | 4.6156e-05 | 4.6156e-05 | 4.6156e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6168 ave 6168 max 6168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540532 ave 540532 max 540532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540532 Ave neighs/atom = 135.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881833203956, Press = -2.13267241913863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17534.933 -17534.933 -17665.475 -17665.475 252.54239 252.54239 44015.385 44015.385 2462.1277 2462.1277 38000 -17538.473 -17538.473 -17668.071 -17668.071 250.71593 250.71593 44119.019 44119.019 -2141.4812 -2141.4812 Loop time of 112.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.300 hours/ns, 8.875 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 | 112.52 | 112.52 | 112.52 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02287 | 0.02287 | 0.02287 | 0.0 | 0.02 Output | 5.6827e-05 | 5.6827e-05 | 5.6827e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6126 ave 6126 max 6126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540874 ave 540874 max 540874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540874 Ave neighs/atom = 135.2185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.888031986702, Press = -1.7196716112373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17538.473 -17538.473 -17668.071 -17668.071 250.71593 250.71593 44119.019 44119.019 -2141.4812 -2141.4812 39000 -17536.416 -17536.416 -17667.357 -17667.357 253.31383 253.31383 44052.284 44052.284 764.3817 764.3817 Loop time of 112.675 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.299 hours/ns, 8.875 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 | 112.52 | 112.52 | 112.52 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.02 Output | 4.3833e-05 | 4.3833e-05 | 4.3833e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540532 ave 540532 max 540532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540532 Ave neighs/atom = 135.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.903302469581, Press = -0.641966984415885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17536.416 -17536.416 -17667.357 -17667.357 253.31383 253.31383 44052.284 44052.284 764.3817 764.3817 40000 -17540.247 -17540.247 -17669.306 -17669.306 249.6737 249.6737 44064.355 44064.355 -42.459998 -42.459998 Loop time of 112.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.327 hours/ns, 8.867 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 | 112.62 | 112.62 | 112.62 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022713 | 0.022713 | 0.022713 | 0.0 | 0.02 Output | 4.2119e-05 | 4.2119e-05 | 4.2119e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.11 Other | | 0.01106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6085 ave 6085 max 6085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540688 ave 540688 max 540688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540688 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898273627195, Press = -1.79878897362144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17540.247 -17540.247 -17669.306 -17669.306 249.6737 249.6737 44064.355 44064.355 -42.459998 -42.459998 41000 -17531.91 -17531.91 -17664.955 -17664.955 257.38522 257.38522 44095.252 44095.252 -799.62828 -799.62828 Loop time of 112.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.230 hours/ns, 8.894 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 | 112.27 | 112.27 | 112.27 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.02 Output | 4.0486e-05 | 4.0486e-05 | 4.0486e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.11 Other | | 0.01077 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540662 ave 540662 max 540662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540662 Ave neighs/atom = 135.1655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921665202905, Press = -0.574232412127696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17531.91 -17531.91 -17664.955 -17664.955 257.38522 257.38522 44095.252 44095.252 -799.62828 -799.62828 42000 -17537.33 -17537.33 -17668.609 -17668.609 253.96799 253.96799 44019.466 44019.466 1956.6354 1956.6354 Loop time of 112.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.251 hours/ns, 8.888 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 | 112.35 | 112.35 | 112.35 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022567 | 0.022567 | 0.022567 | 0.0 | 0.02 Output | 4.7158e-05 | 4.7158e-05 | 4.7158e-05 | 0.0 | 0.00 Modify | 0.12202 | 0.12202 | 0.12202 | 0.0 | 0.11 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540478 ave 540478 max 540478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540478 Ave neighs/atom = 135.1195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.9583457543, Press = -1.464685450853 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17537.33 -17537.33 -17668.609 -17668.609 253.96799 253.96799 44019.466 44019.466 1956.6354 1956.6354 43000 -17535.122 -17535.122 -17667.126 -17667.126 255.37052 255.37052 44139.136 44139.136 -2900.9895 -2900.9895 Loop time of 112.317 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.199 hours/ns, 8.903 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 | 112.16 | 112.16 | 112.16 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022799 | 0.022799 | 0.022799 | 0.0 | 0.02 Output | 4.5555e-05 | 4.5555e-05 | 4.5555e-05 | 0.0 | 0.00 Modify | 0.12176 | 0.12176 | 0.12176 | 0.0 | 0.11 Other | | 0.01085 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540830 ave 540830 max 540830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540830 Ave neighs/atom = 135.2075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954291547642, Press = -1.82294575180961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17535.122 -17535.122 -17667.126 -17667.126 255.37052 255.37052 44139.136 44139.136 -2900.9895 -2900.9895 44000 -17535.143 -17535.143 -17666.992 -17666.992 255.07138 255.07138 44051.366 44051.366 806.12381 806.12381 Loop time of 112.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.290 hours/ns, 8.878 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 | 112.49 | 112.49 | 112.49 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022812 | 0.022812 | 0.022812 | 0.0 | 0.02 Output | 4.784e-05 | 4.784e-05 | 4.784e-05 | 0.0 | 0.00 Modify | 0.12228 | 0.12228 | 0.12228 | 0.0 | 0.11 Other | | 0.01075 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540330 ave 540330 max 540330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540330 Ave neighs/atom = 135.0825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967831108426, Press = -0.423923298175557 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17535.143 -17535.143 -17666.992 -17666.992 255.07138 255.07138 44051.366 44051.366 806.12381 806.12381 45000 -17539.277 -17539.277 -17668.596 -17668.596 250.17759 250.17759 44068.438 44068.438 -142.3567 -142.3567 Loop time of 112.526 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.257 hours/ns, 8.887 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 | 112.37 | 112.37 | 112.37 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 0.02 Output | 8.3517e-05 | 8.3517e-05 | 8.3517e-05 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.11 Other | | 0.01089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6130 ave 6130 max 6130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540708 ave 540708 max 540708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540708 Ave neighs/atom = 135.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.978116940646, Press = -1.53518983655689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17539.277 -17539.277 -17668.596 -17668.596 250.17759 250.17759 44068.438 44068.438 -142.3567 -142.3567 46000 -17531.237 -17531.237 -17665.198 -17665.198 259.15604 259.15604 44087.078 44087.078 -487.80234 -487.80234 Loop time of 112.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.230 hours/ns, 8.895 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 | 112.27 | 112.27 | 112.27 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.02 Output | 4.8742e-05 | 4.8742e-05 | 4.8742e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6117 ave 6117 max 6117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540688 ave 540688 max 540688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540688 Ave neighs/atom = 135.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023170863356, Press = -0.804812554896127 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17531.237 -17531.237 -17665.198 -17665.198 259.15604 259.15604 44087.078 44087.078 -487.80234 -487.80234 47000 -17537.922 -17537.922 -17669.835 -17669.835 255.19355 255.19355 44025.371 44025.371 1619.6443 1619.6443 Loop time of 112.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.169 hours/ns, 8.912 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 | 112.05 | 112.05 | 112.05 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022681 | 0.022681 | 0.022681 | 0.0 | 0.02 Output | 4.3833e-05 | 4.3833e-05 | 4.3833e-05 | 0.0 | 0.00 Modify | 0.12217 | 0.12217 | 0.12217 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6092 ave 6092 max 6092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540754 ave 540754 max 540754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540754 Ave neighs/atom = 135.1885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029779451787, Press = -1.27243662189278 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17537.922 -17537.922 -17669.835 -17669.835 255.19355 255.19355 44025.371 44025.371 1619.6443 1619.6443 48000 -17541.249 -17541.249 -17669.504 -17669.504 248.11779 248.11779 44131.351 44131.351 -2878.1117 -2878.1117 Loop time of 112.792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.331 hours/ns, 8.866 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 | 112.64 | 112.64 | 112.64 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022969 | 0.022969 | 0.022969 | 0.0 | 0.02 Output | 4.3421e-05 | 4.3421e-05 | 4.3421e-05 | 0.0 | 0.00 Modify | 0.12232 | 0.12232 | 0.12232 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6139 ave 6139 max 6139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540934 ave 540934 max 540934 min His6 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540776 Ave neighs/atom = 135.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895413317472, Press = -1.34844094898558 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17515.954 -17515.954 -17659.369 -17659.369 277.44603 277.44603 44123.591 44123.591 -1210.4186 -1210.4186 49000 -17518.705 -17518.705 -17658.571 -17658.571 270.57949 270.57949 44082.109 44082.109 577.79041 577.79041 Loop time of 112.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.169 hours/ns, 8.912 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.05 | 112.05 | 112.05 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022602 | 0.022602 | 0.022602 | 0.0 | 0.02 Output | 4.8741e-05 | 4.8741e-05 | 4.8741e-05 | 0.0 | 0.00 Modify | 0.12249 | 0.12249 | 0.12249 | 0.0 | 0.11 Other | | 0.01121 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540674 ave 540674 max 540674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540674 Ave neighs/atom = 135.1685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888527114461, Press = -0.534340847772056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17518.705 -17518.705 -17658.571 -17658.571 270.57949 270.57949 44082.109 44082.109 577.79041 577.79041 50000 -17514.672 -17514.672 -17655.944 -17655.944 273.29966 273.29966 44105.677 44105.677 -100.23488 -100.23488 Loop time of 112.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.205 hours/ns, 8.902 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.18 | 112.18 | 112.18 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.02 Output | 4.797e-05 | 4.797e-05 | 4.797e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6132 ave 6132 max 6132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540780 ave 540780 max 540780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540780 Ave neighs/atom = 135.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924185631126, Press = -0.401563312994251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17514.672 -17514.672 -17655.944 -17655.944 273.29966 273.29966 44105.677 44105.677 -100.23488 -100.23488 51000 -17516.311 -17516.311 -17659.491 -17659.491 276.99193 276.99193 44099.69 44099.69 -181.36268 -181.36268 Loop time of 112.495 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.249 hours/ns, 8.889 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.34 | 112.34 | 112.34 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022352 | 0.022352 | 0.022352 | 0.0 | 0.02 Output | 4.9373e-05 | 4.9373e-05 | 4.9373e-05 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6073 ave 6073 max 6073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540790 ave 540790 max 540790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540790 Ave neighs/atom = 135.1975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923502671539, Press = -0.6964346100983 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.311 -17516.311 -17659.491 -17659.491 276.99193 276.99193 44099.69 44099.69 -181.36268 -181.36268 52000 -17519.21 -17519.21 -17658.906 -17658.906 270.25049 270.25049 44072.209 44072.209 923.42915 923.42915 Loop time of 112.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.01 | 112.01 | 112.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.02 Output | 4.809e-05 | 4.809e-05 | 4.809e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540728 ave 540728 max 540728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540728 Ave neighs/atom = 135.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.922964027141, Press = 0.107602308836769 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17519.21 -17519.21 -17658.906 -17658.906 270.25049 270.25049 44072.209 44072.209 923.42915 923.42915 53000 -17514.232 -17514.232 -17656.759 -17656.759 275.72744 275.72744 44149.097 44149.097 -1998.6148 -1998.6148 Loop time of 112.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.234 hours/ns, 8.894 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.29 | 112.29 | 112.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02243 | 0.02243 | 0.02243 | 0.0 | 0.02 Output | 4.6307e-05 | 4.6307e-05 | 4.6307e-05 | 0.0 | 0.00 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 0.11 Other | | 0.01066 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540730 ave 540730 max 540730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540730 Ave neighs/atom = 135.1825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927842484142, Press = -0.592904307117694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17514.232 -17514.232 -17656.759 -17656.759 275.72744 275.72744 44149.097 44149.097 -1998.6148 -1998.6148 54000 -17517.78 -17517.78 -17659.1 -17659.1 273.39425 273.39425 44070.797 44070.797 1038.1351 1038.1351 Loop time of 112.729 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.314 hours/ns, 8.871 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.57 | 112.57 | 112.57 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022494 | 0.022494 | 0.022494 | 0.0 | 0.02 Output | 4.8851e-05 | 4.8851e-05 | 4.8851e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.11 Other | | 0.01106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540640 ave 540640 max 540640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540640 Ave neighs/atom = 135.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896277480509, Press = -1.21378235693303 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17517.78 -17517.78 -17659.1 -17659.1 273.39425 273.39425 44070.797 44070.797 1038.1351 1038.1351 55000 -17514.37 -17514.37 -17656.158 -17656.158 274.29775 274.29775 44096.206 44096.206 310.73673 310.73673 Loop time of 112.359 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.211 hours/ns, 8.900 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.2 | 112.2 | 112.2 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.02 Output | 5.0305e-05 | 5.0305e-05 | 5.0305e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.11 Other | | 0.0112 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540924 ave 540924 max 540924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540924 Ave neighs/atom = 135.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88470746076, Press = 0.53964265426664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17514.37 -17514.37 -17656.158 -17656.158 274.29775 274.29775 44096.206 44096.206 310.73673 310.73673 56000 -17514.382 -17514.382 -17656.37 -17656.37 274.68527 274.68527 44138.932 44138.932 -1456.3339 -1456.3339 Loop time of 112.203 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.167 hours/ns, 8.912 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.05 | 112.05 | 112.05 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022347 | 0.022347 | 0.022347 | 0.0 | 0.02 Output | 4.8421e-05 | 4.8421e-05 | 4.8421e-05 | 0.0 | 0.00 Modify | 0.12213 | 0.12213 | 0.12213 | 0.0 | 0.11 Other | | 0.0107 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540774 ave 540774 max 540774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540774 Ave neighs/atom = 135.1935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883974393924, Press = -0.981615839740299 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17514.382 -17514.382 -17656.37 -17656.37 274.68527 274.68527 44138.932 44138.932 -1456.3339 -1456.3339 57000 -17517.955 -17517.955 -17658.8 -17658.8 272.47382 272.47382 44077.547 44077.547 853.79342 853.79342 Loop time of 112.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.345 hours/ns, 8.862 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.68 | 112.68 | 112.68 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022405 | 0.022405 | 0.022405 | 0.0 | 0.02 Output | 4.7219e-05 | 4.7219e-05 | 4.7219e-05 | 0.0 | 0.00 Modify | 0.12332 | 0.12332 | 0.12332 | 0.0 | 0.11 Other | | 0.01101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540510 ave 540510 max 540510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540510 Ave neighs/atom = 135.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889977621226, Press = -0.639395915272348 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.955 -17517.955 -17658.8 -17658.8 272.47382 272.47382 44077.547 44077.547 853.79342 853.79342 58000 -17514.594 -17514.594 -17657.484 -17657.484 276.42937 276.42937 44105.276 44105.276 -146.49225 -146.49225 Loop time of 112.563 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.267 hours/ns, 8.884 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.41 | 112.41 | 112.41 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.02 Output | 4.9162e-05 | 4.9162e-05 | 4.9162e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.11 Other | | 0.01121 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540866 ave 540866 max 540866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540866 Ave neighs/atom = 135.2165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862997860438, Press = -0.190208449285677 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17514.594 -17514.594 -17657.484 -17657.484 276.42937 276.42937 44105.276 44105.276 -146.49225 -146.49225 59000 -17515.294 -17515.294 -17656.387 -17656.387 272.95338 272.95338 44109.431 44109.431 -251.46276 -251.46276 Loop time of 112.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.290 hours/ns, 8.878 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.49 | 112.49 | 112.49 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.02 Output | 5.1847e-05 | 5.1847e-05 | 5.1847e-05 | 0.0 | 0.00 Modify | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.11 Other | | 0.01074 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6088 ave 6088 max 6088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540802 ave 540802 max 540802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540802 Ave neighs/atom = 135.2005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866071599052, Press = -0.567607887591335 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17515.294 -17515.294 -17656.387 -17656.387 272.95338 272.95338 44109.431 44109.431 -251.46276 -251.46276 60000 -17515.942 -17515.942 -17658.481 -17658.481 275.75087 275.75087 44079.547 44079.547 733.88815 733.88815 Loop time of 112.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.366 hours/ns, 8.856 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.76 | 112.76 | 112.76 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02252 | 0.02252 | 0.02252 | 0.0 | 0.02 Output | 4.2329e-05 | 4.2329e-05 | 4.2329e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540764 ave 540764 max 540764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540764 Ave neighs/atom = 135.191 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866113507296, Press = -0.210263735626909 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17515.942 -17515.942 -17658.481 -17658.481 275.75087 275.75087 44079.547 44079.547 733.88815 733.88815 61000 -17516.076 -17516.076 -17656.494 -17656.494 271.64667 271.64667 44142.048 44142.048 -1639.2295 -1639.2295 Loop time of 112.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.01 | 112.01 | 112.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.02 Output | 4.264e-05 | 4.264e-05 | 4.264e-05 | 0.0 | 0.00 Modify | 0.12203 | 0.12203 | 0.12203 | 0.0 | 0.11 Other | | 0.01047 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540846 ave 540846 max 540846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540846 Ave neighs/atom = 135.2115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884784681494, Press = -0.311385225710006 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17516.076 -17516.076 -17656.494 -17656.494 271.64667 271.64667 44142.048 44142.048 -1639.2295 -1639.2295 62000 -17515.652 -17515.652 -17657.125 -17657.125 273.68916 273.68916 44082.793 44082.793 765.54457 765.54457 Loop time of 112.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.205 hours/ns, 8.902 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.18 | 112.18 | 112.18 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.02 Output | 4.3652e-05 | 4.3652e-05 | 4.3652e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.11 Other | | 0.01067 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540566 ave 540566 max 540566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540566 Ave neighs/atom = 135.1415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869224859727, Press = -1.41499238939949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17515.652 -17515.652 -17657.125 -17657.125 273.68916 273.68916 44082.793 44082.793 765.54457 765.54457 63000 -17513.849 -17513.849 -17653.859 -17653.859 270.85939 270.85939 44079.507 44079.507 1193.8889 1193.8889 Loop time of 112.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.321 hours/ns, 8.869 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.6 | 112.6 | 112.6 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.02 Output | 4.4383e-05 | 4.4383e-05 | 4.4383e-05 | 0.0 | 0.00 Modify | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.11 Other | | 0.01079 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540794 ave 540794 max 540794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540794 Ave neighs/atom = 135.1985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907461784661, Press = 0.272010517595252 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17513.849 -17513.849 -17653.859 -17653.859 270.85939 270.85939 44079.507 44079.507 1193.8889 1193.8889 64000 -17518.247 -17518.247 -17659.652 -17659.652 273.5565 273.5565 44113.853 44113.853 -755.66913 -755.66913 Loop time of 112.378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.216 hours/ns, 8.899 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.22 | 112.22 | 112.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022503 | 0.022503 | 0.022503 | 0.0 | 0.02 Output | 4.0506e-05 | 4.0506e-05 | 4.0506e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6141 ave 6141 max 6141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540998 ave 540998 max 540998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540998 Ave neighs/atom = 135.2495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914543708882, Press = -0.515403159353495 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17518.247 -17518.247 -17659.652 -17659.652 273.5565 273.5565 44113.853 44113.853 -755.66913 -755.66913 65000 -17513.855 -17513.855 -17655.437 -17655.437 273.90006 273.90006 44096.739 44096.739 359.93042 359.93042 Loop time of 112.197 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.166 hours/ns, 8.913 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.04 | 112.04 | 112.04 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.02 Output | 4.4684e-05 | 4.4684e-05 | 4.4684e-05 | 0.0 | 0.00 Modify | 0.1225 | 0.1225 | 0.1225 | 0.0 | 0.11 Other | | 0.01068 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055 ave 6055 max 6055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540664 ave 540664 max 540664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540664 Ave neighs/atom = 135.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.920117826205, Press = -0.630892479456787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17513.855 -17513.855 -17655.437 -17655.437 273.90006 273.90006 44096.739 44096.739 359.93042 359.93042 66000 -17516.833 -17516.833 -17658.032 -17658.032 273.15855 273.15855 44099.825 44099.825 -40.620579 -40.620579 Loop time of 112.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.359 hours/ns, 8.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.74 | 112.74 | 112.74 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 0.02 Output | 4.1979e-05 | 4.1979e-05 | 4.1979e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6152 ave 6152 max 6152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540942 ave 540942 max 540942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540942 Ave neighs/atom = 135.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.927241513668, Press = 0.0702426401712615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17516.833 -17516.833 -17658.032 -17658.032 273.15855 273.15855 44099.825 44099.825 -40.620579 -40.620579 67000 -17515.402 -17515.402 -17656.085 -17656.085 272.16096 272.16096 44129.184 44129.184 -1086.2527 -1086.2527 Loop time of 112.323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.201 hours/ns, 8.903 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.17 | 112.17 | 112.17 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022284 | 0.022284 | 0.022284 | 0.0 | 0.02 Output | 4.1608e-05 | 4.1608e-05 | 4.1608e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.11 Other | | 0.01053 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6062 ave 6062 max 6062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540696 ave 540696 max 540696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540696 Ave neighs/atom = 135.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910331826092, Press = -0.871482662282755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17515.402 -17515.402 -17656.085 -17656.085 272.16096 272.16096 44129.184 44129.184 -1086.2527 -1086.2527 68000 -17519.755 -17519.755 -17661.222 -17661.222 273.67751 273.67751 44058.347 44058.347 1314.1847 1314.1847 Loop time of 112.163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.156 hours/ns, 8.916 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.01 | 112.01 | 112.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 0.02 Output | 4.5966e-05 | 4.5966e-05 | 4.5966e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.11 Other | | 0.01062 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6121 ave 6121 max 6121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540690 ave 540690 max 540690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540690 Ave neighs/atom = 135.1725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895373875393, Press = -0.460538858195518 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17519.755 -17519.755 -17661.222 -17661.222 273.67751 273.67751 44058.347 44058.347 1314.1847 1314.1847 69000 -17512.991 -17512.991 -17654.237 -17654.237 273.25068 273.25068 44112.745 44112.745 -198.03589 -198.03589 Loop time of 112.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.310 hours/ns, 8.872 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.56 | 112.56 | 112.56 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.02 Output | 3.9805e-05 | 3.9805e-05 | 3.9805e-05 | 0.0 | 0.00 Modify | 0.12316 | 0.12316 | 0.12316 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6086 ave 6086 max 6086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540932 ave 540932 max 540932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540932 Ave neighs/atom = 135.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887956568759, Press = 0.344196898733598 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17512.991 -17512.991 -17654.237 -17654.237 273.25068 273.25068 44112.745 44112.745 -198.03589 -198.03589 70000 -17517.982 -17517.982 -17655.976 -17655.976 266.95859 266.95859 44131.414 44131.414 -1262.6548 -1262.6548 Loop time of 112.35 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.208 hours/ns, 8.901 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.19 | 112.19 | 112.19 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022519 | 0.022519 | 0.022519 | 0.0 | 0.02 Output | 4.0957e-05 | 4.0957e-05 | 4.0957e-05 | 0.0 | 0.00 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 0.11 Other | | 0.01059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540746 ave 540746 max 540746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540746 Ave neighs/atom = 135.1865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88594957586, Press = -0.899488886014894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17517.982 -17517.982 -17655.976 -17655.976 266.95859 266.95859 44131.414 44131.414 -1262.6548 -1262.6548 71000 -17515.349 -17515.349 -17657.788 -17657.788 275.55938 275.55938 44060.759 44060.759 1599.8882 1599.8882 Loop time of 112.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.246 hours/ns, 8.890 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022467 | 0.022467 | 0.022467 | 0.0 | 0.02 Output | 5.0054e-05 | 5.0054e-05 | 5.0054e-05 | 0.0 | 0.00 Modify | 0.12214 | 0.12214 | 0.12214 | 0.0 | 0.11 Other | | 0.01067 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6082 ave 6082 max 6082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540820 ave 540820 max 540820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540820 Ave neighs/atom = 135.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883839576077, Press = -0.48470153211576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17515.349 -17515.349 -17657.788 -17657.788 275.55938 275.55938 44060.759 44060.759 1599.8882 1599.8882 72000 -17517.36 -17517.36 -17658.524 -17658.524 273.09123 273.09123 44126.422 44126.422 -1231.4559 -1231.4559 Loop time of 112.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.359 hours/ns, 8.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.73 | 112.73 | 112.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.02 Output | 4.3832e-05 | 4.3832e-05 | 4.3832e-05 | 0.0 | 0.00 Modify | 0.1226 | 0.1226 | 0.1226 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6162 ave 6162 max 6162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541012 ave 541012 max 541012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541012 Ave neighs/atom = 135.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895916619115, Press = 0.326064576179557 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17517.36 -17517.36 -17658.524 -17658.524 273.09123 273.09123 44126.422 44126.422 -1231.4559 -1231.4559 73000 -17515.646 -17515.646 -17656.265 -17656.265 272.0358 272.0358 44120.777 44120.777 -791.08891 -791.08891 Loop time of 111.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.074 hours/ns, 8.939 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.71 | 111.71 | 111.71 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.02 Output | 4.231e-05 | 4.231e-05 | 4.231e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.11 Other | | 0.01069 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540624 ave 540624 max 540624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540624 Ave neighs/atom = 135.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883128666381, Press = -1.46188098239485 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17515.646 -17515.646 -17656.265 -17656.265 272.0358 272.0358 44120.777 44120.777 -791.08891 -791.08891 74000 -17513.614 -17513.614 -17656.393 -17656.393 276.21583 276.21583 44068.103 44068.103 1478.8479 1478.8479 Loop time of 112.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.239 hours/ns, 8.892 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.3 | 112.3 | 112.3 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.02 Output | 4.2079e-05 | 4.2079e-05 | 4.2079e-05 | 0.0 | 0.00 Modify | 0.12251 | 0.12251 | 0.12251 | 0.0 | 0.11 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6148 ave 6148 max 6148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540810 ave 540810 max 540810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540810 Ave neighs/atom = 135.2025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.87584938529, Press = -0.120942735039532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17513.614 -17513.614 -17656.393 -17656.393 276.21583 276.21583 44068.103 44068.103 1478.8479 1478.8479 75000 -17521.852 -17521.852 -17661.689 -17661.689 270.52489 270.52489 44109.148 44109.148 -835.53037 -835.53037 Loop time of 112.109 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.141 hours/ns, 8.920 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.95 | 111.95 | 111.95 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.02 Output | 4.1969e-05 | 4.1969e-05 | 4.1969e-05 | 0.0 | 0.00 Modify | 0.12236 | 0.12236 | 0.12236 | 0.0 | 0.11 Other | | 0.01071 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541038 ave 541038 max 541038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541038 Ave neighs/atom = 135.2595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861611378366, Press = -0.11321760599448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17521.852 -17521.852 -17661.689 -17661.689 270.52489 270.52489 44109.148 44109.148 -835.53037 -835.53037 76000 -17515.225 -17515.225 -17656.522 -17656.522 273.3488 273.3488 44101.021 44101.021 109.86711 109.86711 Loop time of 111.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.095 hours/ns, 8.933 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.79 | 111.79 | 111.79 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022442 | 0.022442 | 0.022442 | 0.0 | 0.02 Output | 4.2309e-05 | 4.2309e-05 | 4.2309e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6147 ave 6147 max 6147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540614 ave 540614 max 540614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540614 Ave neighs/atom = 135.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856267637753, Press = -0.640387803893661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17515.225 -17515.225 -17656.522 -17656.522 273.3488 273.3488 44101.021 44101.021 109.86711 109.86711 77000 -17518.516 -17518.516 -17656.672 -17656.672 267.27266 267.27266 44069.634 44069.634 1320.6562 1320.6562 Loop time of 112.414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.226 hours/ns, 8.896 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.26 | 112.26 | 112.26 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022392 | 0.022392 | 0.022392 | 0.0 | 0.02 Output | 4.5345e-05 | 4.5345e-05 | 4.5345e-05 | 0.0 | 0.00 Modify | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.11 Other | | 0.01048 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540718 ave 540718 max 540718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540718 Ave neighs/atom = 135.1795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.836872616833, Press = -0.0567228028366768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17518.516 -17518.516 -17656.672 -17656.672 267.27266 267.27266 44069.634 44069.634 1320.6562 1320.6562 78000 -17512.249 -17512.249 -17655.361 -17655.361 276.85971 276.85971 44161.114 44161.114 -2281.8964 -2281.8964 Loop time of 112.177 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.160 hours/ns, 8.914 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.02 | 112.02 | 112.02 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022691 | 0.022691 | 0.022691 | 0.0 | 0.02 Output | 4.3331e-05 | 4.3331e-05 | 4.3331e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.11 Other | | 0.01057 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6194 ave 6194 max 6194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540844 ave 540844 max 540844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540844 Ave neighs/atom = 135.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.839022136408, Press = -0.0257311191465009 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17512.249 -17512.249 -17655.361 -17655.361 276.85971 276.85971 44161.114 44161.114 -2281.8964 -2281.8964 79000 -17516.591 -17516.591 -17657.958 -17657.958 273.48257 273.48257 44085.268 44085.268 506.84135 506.84135 Loop time of 111.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.046 hours/ns, 8.947 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.61 | 111.61 | 111.61 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022281 | 0.022281 | 0.022281 | 0.0 | 0.02 Output | 4.2099e-05 | 4.2099e-05 | 4.2099e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.11 Other | | 0.01065 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540550 ave 540550 max 540550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540550 Ave neighs/atom = 135.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860847492416, Press = -1.24090091118997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17516.591 -17516.591 -17657.958 -17657.958 273.48257 273.48257 44085.268 44085.268 506.84135 506.84135 80000 -17511.752 -17511.752 -17655.648 -17655.648 278.37734 278.37734 44073.899 44073.899 1317.8519 1317.8519 Loop time of 112.309 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.197 hours/ns, 8.904 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022597 | 0.022597 | 0.022597 | 0.0 | 0.02 Output | 4.1388e-05 | 4.1388e-05 | 4.1388e-05 | 0.0 | 0.00 Modify | 0.12252 | 0.12252 | 0.12252 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6167 ave 6167 max 6167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540992 ave 540992 max 540992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540992 Ave neighs/atom = 135.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875893379768, Press = 0.28035233728788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17511.752 -17511.752 -17655.648 -17655.648 278.37734 278.37734 44073.899 44073.899 1317.8519 1317.8519 81000 -17516.864 -17516.864 -17655.796 -17655.796 268.77312 268.77312 44123.969 44123.969 -876.03454 -876.03454 Loop time of 112.269 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.186 hours/ns, 8.907 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.11 | 112.11 | 112.11 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022455 | 0.022455 | 0.022455 | 0.0 | 0.02 Output | 4.1679e-05 | 4.1679e-05 | 4.1679e-05 | 0.0 | 0.00 Modify | 0.12191 | 0.12191 | 0.12191 | 0.0 | 0.11 Other | | 0.01065 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 541008 ave 541008 max 541008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 541008 Ave neighs/atom = 135.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883422493512, Press = -0.289831442399747 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17516.864 -17516.864 -17655.796 -17655.796 268.77312 268.77312 44123.969 44123.969 -876.03454 -876.03454 82000 -17514.431 -17514.431 -17656.405 -17656.405 274.65893 274.65893 44089.86 44089.86 569.56585 569.56585 Loop time of 111.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.773 ns/day, 31.028 hours/ns, 8.952 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.55 | 111.55 | 111.55 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.02 Output | 4.5075e-05 | 4.5075e-05 | 4.5075e-05 | 0.0 | 0.00 Modify | 0.12177 | 0.12177 | 0.12177 | 0.0 | 0.11 Other | | 0.01058 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540714 ave 540714 max 540714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540714 Ave neighs/atom = 135.1785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872713442836, Press = -0.545168593594549 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17514.431 -17514.431 -17656.405 -17656.405 274.65893 274.65893 44089.86 44089.86 569.56585 569.56585 83000 -17512.084 -17512.084 -17654.719 -17654.719 275.9363 275.9363 44089.875 44089.875 669.38412 669.38412 Loop time of 112.491 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.247 hours/ns, 8.890 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022515 | 0.022515 | 0.022515 | 0.0 | 0.02 Output | 4.9022e-05 | 4.9022e-05 | 4.9022e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 0.11 Other | | 0.0108 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540816 ave 540816 max 540816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540816 Ave neighs/atom = 135.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868910739498, Press = 0.150461149035836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17512.084 -17512.084 -17654.719 -17654.719 275.9363 275.9363 44089.875 44089.875 669.38412 669.38412 84000 -17516.442 -17516.442 -17660.556 -17660.556 278.79782 278.79782 44186.16 44186.16 -3824.8651 -3824.8651 Loop time of 112.512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.253 hours/ns, 8.888 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.36 | 112.36 | 112.36 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.02 Output | 5.1336e-05 | 5.1336e-05 | 5.1336e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6134 ave 6134 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540920 ave 540920 max 540920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540920 Ave neighs/atom = 135.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881790780742, Press = -0.545784326266185 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17516.442 -17516.442 -17660.556 -17660.556 278.79782 278.79782 44186.16 44186.16 -3824.8651 -3824.8651 85000 -17515.328 -17515.328 -17657.453 -17657.453 274.94959 274.94959 44064.874 44064.874 1518.0649 1518.0649 Loop time of 112.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.127 hours/ns, 8.924 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.9 | 111.9 | 111.9 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02222 | 0.02222 | 0.02222 | 0.0 | 0.02 Output | 5.0064e-05 | 5.0064e-05 | 5.0064e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 0.11 Other | | 0.01063 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6046 ave 6046 max 6046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540344 ave 540344 max 540344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540344 Ave neighs/atom = 135.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907836620753, Press = -0.804855095660338 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17515.328 -17515.328 -17657.453 -17657.453 274.94959 274.94959 44064.874 44064.874 1518.0649 1518.0649 86000 -17517.444 -17517.444 -17657.514 -17657.514 270.97635 270.97635 44093.304 44093.304 263.58854 263.58854 Loop time of 112.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.313 hours/ns, 8.871 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.57 | 112.57 | 112.57 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.02 Output | 4.4263e-05 | 4.4263e-05 | 4.4263e-05 | 0.0 | 0.00 Modify | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.11 Other | | 0.01089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6163 ave 6163 max 6163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540852 ave 540852 max 540852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540852 Ave neighs/atom = 135.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911864763091, Press = 0.120308948648982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17517.444 -17517.444 -17657.514 -17657.514 270.97635 270.97635 44093.304 44093.304 263.58854 263.58854 87000 -17510.519 -17510.519 -17654.629 -17654.629 278.79193 278.79193 44135.435 44135.435 -1051.9661 -1051.9661 Loop time of 112.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.179 hours/ns, 8.909 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.09 | 112.09 | 112.09 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022489 | 0.022489 | 0.022489 | 0.0 | 0.02 Output | 4.762e-05 | 4.762e-05 | 4.762e-05 | 0.0 | 0.00 Modify | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.11 Other | | 0.01065 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6113 ave 6113 max 6113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540784 ave 540784 max 540784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540784 Ave neighs/atom = 135.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.925630150956, Press = -0.478338983357883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17510.519 -17510.519 -17654.629 -17654.629 278.79193 278.79193 44135.435 44135.435 -1051.9661 -1051.9661 88000 -17515.263 -17515.263 -17656.311 -17656.311 272.86694 272.86694 44072.089 44072.089 1197.9753 1197.9753 Loop time of 111.869 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.075 hours/ns, 8.939 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.71 | 111.71 | 111.71 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022256 | 0.022256 | 0.022256 | 0.0 | 0.02 Output | 4.3332e-05 | 4.3332e-05 | 4.3332e-05 | 0.0 | 0.00 Modify | 0.12201 | 0.12201 | 0.12201 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540580 ave 540580 max 540580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540580 Ave neighs/atom = 135.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936696239333, Press = -0.409639305455972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17515.263 -17515.263 -17656.311 -17656.311 272.86694 272.86694 44072.089 44072.089 1197.9753 1197.9753 89000 -17520.681 -17520.681 -17659.3 -17659.3 268.16826 268.16826 44101.717 44101.717 -327.47393 -327.47393 Loop time of 112.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.268 hours/ns, 8.884 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.41 | 112.41 | 112.41 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022738 | 0.022738 | 0.022738 | 0.0 | 0.02 Output | 4.4543e-05 | 4.4543e-05 | 4.4543e-05 | 0.0 | 0.00 Modify | 0.12333 | 0.12333 | 0.12333 | 0.0 | 0.11 Other | | 0.01099 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6172 ave 6172 max 6172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540942 ave 540942 max 540942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540942 Ave neighs/atom = 135.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934572017947, Press = 0.555558301322407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17520.681 -17520.681 -17659.3 -17659.3 268.16826 268.16826 44101.717 44101.717 -327.47393 -327.47393 90000 -17514.521 -17514.521 -17655.976 -17655.976 273.65452 273.65452 44171.43 44171.43 -2799.7784 -2799.7784 Loop time of 112.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.174 hours/ns, 8.911 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.07 | 112.07 | 112.07 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022718 | 0.022718 | 0.022718 | 0.0 | 0.02 Output | 4.3602e-05 | 4.3602e-05 | 4.3602e-05 | 0.0 | 0.00 Modify | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.11 Other | | 0.0106 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540676 ave 540676 max 540676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540676 Ave neighs/atom = 135.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919780082188, Press = -1.19295139064504 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17514.521 -17514.521 -17655.976 -17655.976 273.65452 273.65452 44171.43 44171.43 -2799.7784 -2799.7784 91000 -17517.37 -17517.37 -17656.832 -17656.832 269.7998 269.7998 44061.287 44061.287 1691.1669 1691.1669 Loop time of 112.288 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.191 hours/ns, 8.906 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.13 | 112.13 | 112.13 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.02 Output | 4.4393e-05 | 4.4393e-05 | 4.4393e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.11 Other | | 0.01061 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6090 ave 6090 max 6090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540460 ave 540460 max 540460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540460 Ave neighs/atom = 135.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.915714120028, Press = -0.165999562752953 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17517.37 -17517.37 -17656.832 -17656.832 269.7998 269.7998 44061.287 44061.287 1691.1669 1691.1669 92000 -17515.904 -17515.904 -17655.747 -17655.747 270.53479 270.53479 44116.558 44116.558 -501.79943 -501.79943 Loop time of 112.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.322 hours/ns, 8.869 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.6 | 112.6 | 112.6 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022452 | 0.022452 | 0.022452 | 0.0 | 0.02 Output | 4.9994e-05 | 4.9994e-05 | 4.9994e-05 | 0.0 | 0.00 Modify | 0.1232 | 0.1232 | 0.1232 | 0.0 | 0.11 Other | | 0.01087 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540898 ave 540898 max 540898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540898 Ave neighs/atom = 135.2245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921358653576, Press = 0.0192029929905052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17515.904 -17515.904 -17655.747 -17655.747 270.53479 270.53479 44116.558 44116.558 -501.79943 -501.79943 93000 -17517.195 -17517.195 -17656.731 -17656.731 269.94169 269.94169 44103.374 44103.374 -137.04166 -137.04166 Loop time of 112.332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.203 hours/ns, 8.902 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.18 | 112.18 | 112.18 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022524 | 0.022524 | 0.022524 | 0.0 | 0.02 Output | 7.0823e-05 | 7.0823e-05 | 7.0823e-05 | 0.0 | 0.00 Modify | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.11 Other | | 0.01064 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540642 ave 540642 max 540642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540642 Ave neighs/atom = 135.1605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911928115536, Press = -0.439735601673271 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17517.195 -17517.195 -17656.731 -17656.731 269.94169 269.94169 44103.374 44103.374 -137.04166 -137.04166 94000 -17517.519 -17517.519 -17656.429 -17656.429 268.72997 268.72997 44067.999 44067.999 1405.5958 1405.5958 Loop time of 112.539 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.261 hours/ns, 8.886 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.38 | 112.38 | 112.38 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.02 Output | 5.0515e-05 | 5.0515e-05 | 5.0515e-05 | 0.0 | 0.00 Modify | 0.12284 | 0.12284 | 0.12284 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6140 ave 6140 max 6140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540710 ave 540710 max 540710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540710 Ave neighs/atom = 135.1775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905639571014, Press = -0.0683127766172873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17517.519 -17517.519 -17656.429 -17656.429 268.72997 268.72997 44067.999 44067.999 1405.5958 1405.5958 95000 -17515.306 -17515.306 -17657.218 -17657.218 274.53875 274.53875 44160.49 44160.49 -2496.9323 -2496.9323 Loop time of 112.294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.193 hours/ns, 8.905 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.14 | 112.14 | 112.14 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022734 | 0.022734 | 0.022734 | 0.0 | 0.02 Output | 5.1006e-05 | 5.1006e-05 | 5.1006e-05 | 0.0 | 0.00 Modify | 0.12253 | 0.12253 | 0.12253 | 0.0 | 0.11 Other | | 0.01077 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6178 ave 6178 max 6178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540872 ave 540872 max 540872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540872 Ave neighs/atom = 135.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886248527908, Press = -0.0879783103282072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17515.306 -17515.306 -17657.218 -17657.218 274.53875 274.53875 44160.49 44160.49 -2496.9323 -2496.9323 96000 -17517.904 -17517.904 -17657.631 -17657.631 270.31087 270.31087 44079.462 44079.462 808.98744 808.98744 Loop time of 112.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.190 hours/ns, 8.906 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.13 | 112.13 | 112.13 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.02 Output | 5.2689e-05 | 5.2689e-05 | 5.2689e-05 | 0.0 | 0.00 Modify | 0.12338 | 0.12338 | 0.12338 | 0.0 | 0.11 Other | | 0.01096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540604 ave 540604 max 540604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540604 Ave neighs/atom = 135.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886756068387, Press = -0.741435037741966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17517.904 -17517.904 -17657.631 -17657.631 270.31087 270.31087 44079.462 44079.462 808.98744 808.98744 97000 -17515.456 -17515.456 -17656.71 -17656.71 273.2655 273.2655 44075.942 44075.942 1149.2607 1149.2607 Loop time of 112.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.285 hours/ns, 8.879 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.47 | 112.47 | 112.47 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022631 | 0.022631 | 0.022631 | 0.0 | 0.02 Output | 5.2609e-05 | 5.2609e-05 | 5.2609e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.11 Other | | 0.01072 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6160 ave 6160 max 6160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540936 ave 540936 max 540936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540936 Ave neighs/atom = 135.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908969437142, Press = 0.152694838171857 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17515.456 -17515.456 -17656.71 -17656.71 273.2655 273.2655 44075.942 44075.942 1149.2607 1149.2607 98000 -17512.672 -17512.672 -17653.892 -17653.892 273.20077 273.20077 44139.514 44139.514 -1233.8662 -1233.8662 Loop time of 112.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.234 hours/ns, 8.894 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.29 | 112.29 | 112.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02236 | 0.02236 | 0.02236 | 0.0 | 0.02 Output | 4.786e-05 | 4.786e-05 | 4.786e-05 | 0.0 | 0.00 Modify | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.11 Other | | 0.01071 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6116 ave 6116 max 6116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540884 ave 540884 max 540884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540884 Ave neighs/atom = 135.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921598264007, Press = -0.233565648095926 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17512.672 -17512.672 -17653.892 -17653.892 273.20077 273.20077 44139.514 44139.514 -1233.8662 -1233.8662 99000 -17518.411 -17518.411 -17657.576 -17657.576 269.22329 269.22329 44087.281 44087.281 503.69921 503.69921 Loop time of 112.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.313 hours/ns, 8.871 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.57 | 112.57 | 112.57 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023003 | 0.023003 | 0.023003 | 0.0 | 0.02 Output | 4.8761e-05 | 4.8761e-05 | 4.8761e-05 | 0.0 | 0.00 Modify | 0.12288 | 0.12288 | 0.12288 | 0.0 | 0.11 Other | | 0.01089 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540702 ave 540702 max 540702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540702 Ave neighs/atom = 135.1755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933456200279, Press = -0.357813201270386 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17518.411 -17518.411 -17657.576 -17657.576 269.22329 269.22329 44087.281 44087.281 503.69921 503.69921 100000 -17519.329 -17519.329 -17660.091 -17660.091 272.31463 272.31463 44096.601 44096.601 -122.73685 -122.73685 Loop time of 112.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.298 hours/ns, 8.875 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.51 | 112.51 | 112.51 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022577 | 0.022577 | 0.022577 | 0.0 | 0.02 Output | 5.2319e-05 | 5.2319e-05 | 5.2319e-05 | 0.0 | 0.00 Modify | 0.1231 | 0.1231 | 0.1231 | 0.0 | 0.11 Other | | 0.01096 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6096 ave 6096 max 6096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540762 ave 540762 max 540762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540762 Ave neighs/atom = 135.1905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933762518574, Press = -0.137029124779692 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17519.329 -17519.329 -17660.091 -17660.091 272.31463 272.31463 44096.601 44096.601 -122.73685 -122.73685 101000 -17514.105 -17514.105 -17656.223 -17656.223 274.9369 274.9369 44109.253 44109.253 -213.46585 -213.46585 Loop time of 112.372 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.214 hours/ns, 8.899 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.22 | 112.22 | 112.22 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 0.02 Output | 5.834e-05 | 5.834e-05 | 5.834e-05 | 0.0 | 0.00 Modify | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6149 ave 6149 max 6149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540680 ave 540680 max 540680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540680 Ave neighs/atom = 135.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921801186789, Press = -0.223686964741715 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17514.105 -17514.105 -17656.223 -17656.223 274.9369 274.9369 44109.253 44109.253 -213.46585 -213.46585 102000 -17513.828 -17513.828 -17656.327 -17656.327 275.67451 275.67451 44093.137 44093.137 351.50913 351.50913 Loop time of 112.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.169 hours/ns, 8.912 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.05 | 112.05 | 112.05 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 0.02 Output | 5.325e-05 | 5.325e-05 | 5.325e-05 | 0.0 | 0.00 Modify | 0.12246 | 0.12246 | 0.12246 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6091 ave 6091 max 6091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540724 ave 540724 max 540724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540724 Ave neighs/atom = 135.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932104819087, Press = -0.20758545690356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17513.828 -17513.828 -17656.327 -17656.327 275.67451 275.67451 44093.137 44093.137 351.50913 351.50913 103000 -17513.716 -17513.716 -17658.314 -17658.314 279.73594 279.73594 44119.474 44119.474 -810.39002 -810.39002 Loop time of 112.891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.359 hours/ns, 8.858 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.73 | 112.73 | 112.73 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022798 | 0.022798 | 0.022798 | 0.0 | 0.02 Output | 5.1397e-05 | 5.1397e-05 | 5.1397e-05 | 0.0 | 0.00 Modify | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6176 ave 6176 max 6176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540908 ave 540908 max 540908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540908 Ave neighs/atom = 135.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930486147198, Press = 0.0590209813026848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17513.716 -17513.716 -17658.314 -17658.314 279.73594 279.73594 44119.474 44119.474 -810.39002 -810.39002 104000 -17513.575 -17513.575 -17655.174 -17655.174 273.93367 273.93367 44117.453 44117.453 -513.07076 -513.07076 Loop time of 112.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.200 hours/ns, 8.903 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.16 | 112.16 | 112.16 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022366 | 0.022366 | 0.022366 | 0.0 | 0.02 Output | 6.1756e-05 | 6.1756e-05 | 6.1756e-05 | 0.0 | 0.00 Modify | 0.12221 | 0.12221 | 0.12221 | 0.0 | 0.11 Other | | 0.0107 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540722 ave 540722 max 540722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540722 Ave neighs/atom = 135.1805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.952054635672, Press = -0.642508166935256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.374 | 5.374 | 5.374 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17513.575 -17513.575 -17655.174 -17655.174 273.93367 273.93367 44117.453 44117.453 -513.07076 -513.07076 105000 -17516.586 -17516.586 -17658.148 -17658.148 273.8611 273.8611 44054.147 44054.147 1886.6776 1886.6776 Loop time of 112.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.770 ns/day, 31.157 hours/ns, 8.915 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.01 | 112.01 | 112.01 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.02 Output | 5.6697e-05 | 5.6697e-05 | 5.6697e-05 | 0.0 | 0.00 Modify | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.11 Other | | 0.01078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6195 ave 6195 max 6195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540758 ave 540758 max 540758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540758 Ave neighs/atom = 135.1895 Neighbor list builds = 0 Dangerous builds = 0 44100.6825914428 LAMMPS calculation completed