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 = 4.0499992 4.0499992 4.0499992 Created orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66430.0845246695 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_262519520678_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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13281.144 -13281.144 -13412 -13412 253.15 253.15 66430.085 66430.085 2104.0143 2104.0143 1000 -13141.987 -13141.987 -13283.643 -13283.643 274.04344 274.04344 67208.131 67208.131 -719.1535 -719.1535 Loop time of 391.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.808 hours/ns, 2.553 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.79 | 390.79 | 390.79 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.04 Output | 0.00024279 | 0.00024279 | 0.00024279 | 0.0 | 0.00 Modify | 0.67413 | 0.67413 | 0.67413 | 0.0 | 0.17 Other | | 0.09787 | | | 0.02 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: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13141.987 -13141.987 -13283.643 -13283.643 274.04344 274.04344 67208.131 67208.131 -719.1535 -719.1535 2000 -13152.223 -13152.223 -13280.885 -13280.885 248.90515 248.90515 67181.236 67181.236 -510.10028 -510.10028 Loop time of 411.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.348 hours/ns, 2.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.71 | 410.71 | 410.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14712 | 0.14712 | 0.14712 | 0.0 | 0.04 Output | 0.00022672 | 0.00022672 | 0.00022672 | 0.0 | 0.00 Modify | 0.69486 | 0.69486 | 0.69486 | 0.0 | 0.17 Other | | 0.09981 | | | 0.02 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: 323322 ave 323322 max 323322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323322 Ave neighs/atom = 80.8305 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13152.223 -13152.223 -13280.885 -13280.885 248.90515 248.90515 67181.236 67181.236 -510.10028 -510.10028 3000 -13146.553 -13146.553 -13279.116 -13279.116 256.45056 256.45056 67126.941 67126.941 261.30471 261.30471 Loop time of 410.224 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.951 hours/ns, 2.438 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.29 | 409.29 | 409.29 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1476 | 0.1476 | 0.1476 | 0.0 | 0.04 Output | 0.00022671 | 0.00022671 | 0.00022671 | 0.0 | 0.00 Modify | 0.68461 | 0.68461 | 0.68461 | 0.0 | 0.17 Other | | 0.09866 | | | 0.02 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: 323246 ave 323246 max 323246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323246 Ave neighs/atom = 80.8115 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13146.553 -13146.553 -13279.116 -13279.116 256.45056 256.45056 67126.941 67126.941 261.30471 261.30471 4000 -13148.988 -13148.988 -13282.982 -13282.982 259.22074 259.22074 67136.744 67136.744 6.8408406 6.8408406 Loop time of 413.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.724 hours/ns, 2.421 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.07 | 412.07 | 412.07 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14812 | 0.14812 | 0.14812 | 0.0 | 0.04 Output | 0.00034025 | 0.00034025 | 0.00034025 | 0.0 | 0.00 Modify | 0.69363 | 0.69363 | 0.69363 | 0.0 | 0.17 Other | | 0.09905 | | | 0.02 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: 323310 ave 323310 max 323310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323310 Ave neighs/atom = 80.8275 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13148.988 -13148.988 -13282.982 -13282.982 259.22074 259.22074 67136.744 67136.744 6.8408406 6.8408406 5000 -13149.61 -13149.61 -13280.066 -13280.066 252.37756 252.37756 67175.99 67175.99 -392.19142 -392.19142 Loop time of 411.812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.392 hours/ns, 2.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.87 | 410.87 | 410.87 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.04 Output | 0.00019089 | 0.00019089 | 0.00019089 | 0.0 | 0.00 Modify | 0.69573 | 0.69573 | 0.69573 | 0.0 | 0.17 Other | | 0.0995 | | | 0.02 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: 323512 ave 323512 max 323512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323512 Ave neighs/atom = 80.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.341572847492, Press = 152.899724085923 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13149.61 -13149.61 -13280.066 -13280.066 252.37756 252.37756 67175.99 67175.99 -392.19142 -392.19142 6000 -13146.493 -13146.493 -13275.066 -13275.066 248.73342 248.73342 67149.082 67149.082 116.75537 116.75537 Loop time of 408.916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.588 hours/ns, 2.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.96 | 407.96 | 407.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14791 | 0.14791 | 0.14791 | 0.0 | 0.04 Output | 0.00018806 | 0.00018806 | 0.00018806 | 0.0 | 0.00 Modify | 0.71097 | 0.71097 | 0.71097 | 0.0 | 0.17 Other | | 0.09838 | | | 0.02 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: 323360 ave 323360 max 323360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323360 Ave neighs/atom = 80.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.598498690719, Press = -15.0449800003574 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13146.493 -13146.493 -13275.066 -13275.066 248.73342 248.73342 67149.082 67149.082 116.75537 116.75537 7000 -13151.395 -13151.395 -13280.774 -13280.774 250.29306 250.29306 67043.737 67043.737 1076.1613 1076.1613 Loop time of 408.638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.511 hours/ns, 2.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.68 | 407.68 | 407.68 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.04 Output | 0.00026434 | 0.00026434 | 0.00026434 | 0.0 | 0.00 Modify | 0.70889 | 0.70889 | 0.70889 | 0.0 | 0.17 Other | | 0.09912 | | | 0.02 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: 323594 ave 323594 max 323594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323594 Ave neighs/atom = 80.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051922984366, Press = 13.3582463766549 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13151.395 -13151.395 -13280.774 -13280.774 250.29306 250.29306 67043.737 67043.737 1076.1613 1076.1613 8000 -13146.964 -13146.964 -13279.842 -13279.842 257.06221 257.06221 67224.03 67224.03 -893.20355 -893.20355 Loop time of 408.874 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.576 hours/ns, 2.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.92 | 407.92 | 407.92 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14722 | 0.14722 | 0.14722 | 0.0 | 0.04 Output | 0.00018849 | 0.00018849 | 0.00018849 | 0.0 | 0.00 Modify | 0.70991 | 0.70991 | 0.70991 | 0.0 | 0.17 Other | | 0.09875 | | | 0.02 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: 323746 ave 323746 max 323746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323746 Ave neighs/atom = 80.9365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.084489788654, Press = 9.59729237034165 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13146.964 -13146.964 -13279.842 -13279.842 257.06221 257.06221 67224.03 67224.03 -893.20355 -893.20355 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 Loop time of 409.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.612 hours/ns, 2.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.05 | 408.05 | 408.05 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.04 Output | 0.00024534 | 0.00024534 | 0.00024534 | 0.0 | 0.00 Modify | 0.70642 | 0.70642 | 0.70642 | 0.0 | 0.17 Other | | 0.09798 | | | 0.02 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: 323002 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.021019295059, Press = -0.471051993539119 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13146.656 -13146.656 -13279.082 -13279.082 256.18825 256.18825 67160.773 67160.773 -147.05245 -147.05245 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 Loop time of 408.329 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.425 hours/ns, 2.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.37 | 407.37 | 407.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.04 Output | 0.00019088 | 0.00019088 | 0.00019088 | 0.0 | 0.00 Modify | 0.71274 | 0.71274 | 0.71274 | 0.0 | 0.17 Other | | 0.09871 | | | 0.02 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: 323636 ave 323636 max 323636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323636 Ave neighs/atom = 80.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.333749605007, Press = 2.08983916026858 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13150.613 -13150.613 -13280.634 -13280.634 251.53592 251.53592 67127.496 67127.496 134.14432 134.14432 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 Loop time of 410.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.063 hours/ns, 2.435 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.67 | 409.67 | 409.67 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14671 | 0.14671 | 0.14671 | 0.0 | 0.04 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.00 Modify | 0.71258 | 0.71258 | 0.71258 | 0.0 | 0.17 Other | | 0.09876 | | | 0.02 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: 323476 ave 323476 max 323476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323476 Ave neighs/atom = 80.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.241118566681, Press = 1.64202862405918 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13148.508 -13148.508 -13277.568 -13277.568 249.67585 249.67585 67151.745 67151.745 -38.733322 -38.733322 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194674 86.194674 Loop time of 412.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.656 hours/ns, 2.423 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.79 | 411.79 | 411.79 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.04 Output | 0.00019085 | 0.00019085 | 0.00019085 | 0.0 | 0.00 Modify | 0.72073 | 0.72073 | 0.72073 | 0.0 | 0.17 Other | | 0.09881 | | | 0.02 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: 323274 ave 323274 max 323274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323274 Ave neighs/atom = 80.8185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.239077856863, Press = 0.508348550746471 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.525 -13150.525 -13280.298 -13280.298 251.05444 251.05444 67133.416 67133.416 86.194674 86.194674 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.7139 120.7139 Loop time of 410.081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.911 hours/ns, 2.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.12 | 409.12 | 409.12 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.04 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.71045 | 0.71045 | 0.71045 | 0.0 | 0.17 Other | | 0.09885 | | | 0.02 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: 323396 ave 323396 max 323396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323396 Ave neighs/atom = 80.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.323622719184, Press = 2.37312042377303 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13147.055 -13147.055 -13278.398 -13278.398 254.09128 254.09128 67141.012 67141.012 120.7139 120.7139 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 Loop time of 409.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.825 hours/ns, 2.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.81 | 408.81 | 408.81 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14895 | 0.14895 | 0.14895 | 0.0 | 0.04 Output | 0.00060325 | 0.00060325 | 0.00060325 | 0.0 | 0.00 Modify | 0.7132 | 0.7132 | 0.7132 | 0.0 | 0.17 Other | | 0.09858 | | | 0.02 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: 323420 ave 323420 max 323420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323420 Ave neighs/atom = 80.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.401070456461, Press = 0.477388352808377 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13150.075 -13150.075 -13281.005 -13281.005 253.29308 253.29308 67193.945 67193.945 -655.16884 -655.16884 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 Loop time of 409.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.813 hours/ns, 2.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 408.76 | 408.76 | 408.76 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14775 | 0.14775 | 0.14775 | 0.0 | 0.04 Output | 0.00024032 | 0.00024032 | 0.00024032 | 0.0 | 0.00 Modify | 0.71459 | 0.71459 | 0.71459 | 0.0 | 0.17 Other | | 0.09884 | | | 0.02 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: 323252 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.50301678578, Press = -1.74102701038354 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13146.915 -13146.915 -13280.072 -13280.072 257.60153 257.60153 67109.312 67109.312 420.09946 420.09946 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97951 842.97951 Loop time of 411.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.424 hours/ns, 2.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.96 | 410.96 | 410.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14789 | 0.14789 | 0.14789 | 0.0 | 0.04 Output | 0.00019014 | 0.00019014 | 0.00019014 | 0.0 | 0.00 Modify | 0.71713 | 0.71713 | 0.71713 | 0.0 | 0.17 Other | | 0.09947 | | | 0.02 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: 323538 ave 323538 max 323538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323538 Ave neighs/atom = 80.8845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.468885658992, Press = 3.75517112961757 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.475 -13148.475 -13278.506 -13278.506 251.55367 251.55367 67074.918 67074.918 842.97951 842.97951 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.926 -1064.926 Loop time of 410.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.905 hours/ns, 2.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.1 | 409.1 | 409.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14645 | 0.14645 | 0.14645 | 0.0 | 0.04 Output | 0.00024457 | 0.00024457 | 0.00024457 | 0.0 | 0.00 Modify | 0.71624 | 0.71624 | 0.71624 | 0.0 | 0.17 Other | | 0.09878 | | | 0.02 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: 323766 ave 323766 max 323766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323766 Ave neighs/atom = 80.9415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.418081512643, Press = 1.05864011695874 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13153.799 -13153.799 -13281.621 -13281.621 247.28195 247.28195 67224.211 67224.211 -1064.926 -1064.926 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47134 254.47134 67131.751 67131.751 149.30933 149.30933 Loop time of 411.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.320 hours/ns, 2.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.59 | 410.59 | 410.59 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.04 Output | 0.00023884 | 0.00023884 | 0.00023884 | 0.0 | 0.00 Modify | 0.71509 | 0.71509 | 0.71509 | 0.0 | 0.17 Other | | 0.09924 | | | 0.02 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: 323098 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.271462044447, Press = -0.466144592844669 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13148.105 -13148.105 -13279.644 -13279.644 254.47134 254.47134 67131.751 67131.751 149.30933 149.30933 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64497 283.64497 Loop time of 413.748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.930 hours/ns, 2.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.78 | 412.78 | 412.78 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.04 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.00 Modify | 0.7179 | 0.7179 | 0.7179 | 0.0 | 0.17 Other | | 0.09954 | | | 0.02 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: 323482 ave 323482 max 323482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323482 Ave neighs/atom = 80.8705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251392987366, Press = 1.18533756692831 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13149.71 -13149.71 -13278.106 -13278.106 248.39061 248.39061 67120.083 67120.083 283.64497 283.64497 20000 -13147.417 -13147.417 -13278.639 -13278.639 253.85815 253.85815 67181.246 67181.246 -363.0167 -363.0167 Loop time of 411.581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.328 hours/ns, 2.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.61 | 410.61 | 410.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14776 | 0.14776 | 0.14776 | 0.0 | 0.04 Output | 0.00026711 | 0.00026711 | 0.00026711 | 0.0 | 0.00 Modify | 0.72002 | 0.72002 | 0.72002 | 0.0 | 0.17 Other | | 0.09917 | | | 0.02 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: 323456 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.273601911475, Press = 0.777362420798588 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13147.417 -13147.417 -13278.639 -13278.639 253.85815 253.85815 67181.246 67181.246 -363.0167 -363.0167 21000 -13147.412 -13147.412 -13280.579 -13280.579 257.62229 257.62229 67133.535 67133.535 123.39647 123.39647 Loop time of 408.701 on 1 procs for 1000 steps with 4000 atoms Performance: 0.211 ns/day, 113.528 hours/ns, 2.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.75 | 407.75 | 407.75 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14696 | 0.14696 | 0.14696 | 0.0 | 0.04 Output | 0.00018739 | 0.00018739 | 0.00018739 | 0.0 | 0.00 Modify | 0.70837 | 0.70837 | 0.70837 | 0.0 | 0.17 Other | | 0.09757 | | | 0.02 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: 323478 ave 323478 max 323478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323478 Ave neighs/atom = 80.8695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283207165182, Press = -1.01846633324198 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13147.412 -13147.412 -13280.579 -13280.579 257.62229 257.62229 67133.535 67133.535 123.39647 123.39647 22000 -13152.837 -13152.837 -13283.168 -13283.168 252.13337 252.13337 67044.193 67044.193 986.54021 986.54021 Loop time of 415.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.298 hours/ns, 2.409 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.1 | 414.1 | 414.1 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.04 Output | 0.00019039 | 0.00019039 | 0.00019039 | 0.0 | 0.00 Modify | 0.72401 | 0.72401 | 0.72401 | 0.0 | 0.17 Other | | 0.09972 | | | 0.02 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: 323408 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.216865755285, Press = 2.23001515231864 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13152.837 -13152.837 -13283.168 -13283.168 252.13337 252.13337 67044.193 67044.193 986.54021 986.54021 23000 -13147.548 -13147.548 -13277.871 -13277.871 252.11831 252.11831 67231.533 67231.533 -923.48905 -923.48905 Loop time of 415.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.511 hours/ns, 2.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.86 | 414.86 | 414.86 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1492 | 0.1492 | 0.1492 | 0.0 | 0.04 Output | 0.0001908 | 0.0001908 | 0.0001908 | 0.0 | 0.00 Modify | 0.72822 | 0.72822 | 0.72822 | 0.0 | 0.18 Other | | 0.1004 | | | 0.02 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: 323808 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 80.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.170470723347, Press = 1.02152579928463 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13147.548 -13147.548 -13277.871 -13277.871 252.11831 252.11831 67231.533 67231.533 -923.48905 -923.48905 24000 -13151.638 -13151.638 -13281.4 -13281.4 251.03293 251.03293 67132.88 67132.88 38.486138 38.486138 Loop time of 410.501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.028 hours/ns, 2.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.53 | 409.53 | 409.53 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14763 | 0.14763 | 0.14763 | 0.0 | 0.04 Output | 0.00018891 | 0.00018891 | 0.00018891 | 0.0 | 0.00 Modify | 0.71972 | 0.71972 | 0.71972 | 0.0 | 0.18 Other | | 0.09991 | | | 0.02 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: 323296 ave 323296 max 323296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323296 Ave neighs/atom = 80.824 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.097092093491, Press = -0.679929619002428 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13151.638 -13151.638 -13281.4 -13281.4 251.03293 251.03293 67132.88 67132.88 38.486138 38.486138 25000 -13146.806 -13146.806 -13277.375 -13277.375 252.59385 252.59385 67095.113 67095.113 676.72038 676.72038 Loop time of 412.311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.531 hours/ns, 2.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 411.35 | 411.35 | 411.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1479 | 0.1479 | 0.1479 | 0.0 | 0.04 Output | 0.00018885 | 0.00018885 | 0.00018885 | 0.0 | 0.00 Modify | 0.71337 | 0.71337 | 0.71337 | 0.0 | 0.17 Other | | 0.09935 | | | 0.02 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: 323546 ave 323546 max 323546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323546 Ave neighs/atom = 80.8865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046040030236, Press = 0.921153336548488 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13146.806 -13146.806 -13277.375 -13277.375 252.59385 252.59385 67095.113 67095.113 676.72038 676.72038 26000 -13147.275 -13147.275 -13279.767 -13279.767 256.31458 256.31458 67184.057 67184.057 -463.64544 -463.64544 Loop time of 410.778 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.105 hours/ns, 2.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 409.82 | 409.82 | 409.82 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14716 | 0.14716 | 0.14716 | 0.0 | 0.04 Output | 0.00024334 | 0.00024334 | 0.00024334 | 0.0 | 0.00 Modify | 0.71568 | 0.71568 | 0.71568 | 0.0 | 0.17 Other | | 0.09948 | | | 0.02 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: 323562 ave 323562 max 323562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323562 Ave neighs/atom = 80.8905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.036235913862, Press = 0.84444091105509 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 = 12 12 12 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13147.275 -13147.275 -13279.767 -13279.767 256.31458 256.31458 67184.057 67184.057 -463.64544 -463.64544 27000 -13146.644 -13146.644 -13279.419 -13279.419 256.86207 256.86207 67155.45 67155.45 -95.266339 -95.266339 Loop time of 416.449 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.680 hours/ns, 2.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.47 | 415.47 | 415.47 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14931 | 0.14931 | 0.14931 | 0.0 | 0.04 Output | 0.00023172 | 0.00023172 | 0.00023172 | 0.0 | 0.00 Modify | 0.72526 | 0.72526 | 0.72526 | 0.0 | 0.17 Other | | 0.1002 | | | 0.02 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: 323358 ave 323358 max 323358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323358 Ave neighs/atom = 80.8395 Neighbor list builds = 0 Dangerous builds = 0 67144.0265031351 LAMMPS calculation completed