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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9622831874 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_348689608050_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.962 43665.962 4212.4014 4212.4014 1000 -17443.87 -17443.87 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81329 -853.81329 Loop time of 51.397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.681 ns/day, 14.277 hours/ns, 19.456 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.244 | 51.244 | 51.244 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022132 | 0.022132 | 0.022132 | 0.0 | 0.04 Output | 0.00014027 | 0.00014027 | 0.00014027 | 0.0 | 0.00 Modify | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.23 Other | | 0.01094 | | | 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17443.87 -17443.87 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81329 -853.81329 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66651 -887.66651 Loop time of 58.1468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.152 hours/ns, 17.198 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 | 57.997 | 57.997 | 57.997 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021582 | 0.021582 | 0.021582 | 0.0 | 0.04 Output | 5.1346e-05 | 5.1346e-05 | 5.1346e-05 | 0.0 | 0.00 Modify | 0.11757 | 0.11757 | 0.11757 | 0.0 | 0.20 Other | | 0.01047 | | | 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: 314176 ave 314176 max 314176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314176 Ave neighs/atom = 78.544 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66651 -887.66651 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13264 523.13264 Loop time of 58.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.187 hours/ns, 17.161 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 | 58.122 | 58.122 | 58.122 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.04 Output | 4.7901e-05 | 4.7901e-05 | 4.7901e-05 | 0.0 | 0.00 Modify | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.20 Other | | 0.01038 | | | 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: 314264 ave 314264 max 314264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314264 Ave neighs/atom = 78.566 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.13264 523.13264 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12886 514.12886 Loop time of 58.4479 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.236 hours/ns, 17.109 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 | 58.298 | 58.298 | 58.298 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.04 Output | 4.6949e-05 | 4.6949e-05 | 4.6949e-05 | 0.0 | 0.00 Modify | 0.11778 | 0.11778 | 0.11778 | 0.0 | 0.20 Other | | 0.01039 | | | 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: 314394 ave 314394 max 314394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314394 Ave neighs/atom = 78.5985 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.12886 514.12886 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.889721 24.889721 Loop time of 58.4235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.229 hours/ns, 17.116 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 | 58.273 | 58.273 | 58.273 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021613 | 0.021613 | 0.021613 | 0.0 | 0.04 Output | 3.8563e-05 | 3.8563e-05 | 3.8563e-05 | 0.0 | 0.00 Modify | 0.11813 | 0.11813 | 0.11813 | 0.0 | 0.20 Other | | 0.01041 | | | 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: 314146 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.186922748901, Press = -457.137267153091 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17455.811 -17455.811 -17624.511 -17624.511 326.36331 326.36331 44199.096 44199.096 24.889721 24.889721 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0273 -1803.0273 Loop time of 58.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.263 hours/ns, 17.080 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 | 58.394 | 58.394 | 58.394 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.04 Output | 3.9595e-05 | 3.9595e-05 | 3.9595e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.21 Other | | 0.01041 | | | 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: 314320 ave 314320 max 314320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314320 Ave neighs/atom = 78.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693656513883, Press = -17.2364706998478 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17449.586 -17449.586 -17623.112 -17623.112 335.69746 335.69746 44248.817 44248.817 -1803.0273 -1803.0273 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00054 566.00054 Loop time of 58.4759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.243 hours/ns, 17.101 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 | 58.323 | 58.323 | 58.323 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.04 Output | 3.9805e-05 | 3.9805e-05 | 3.9805e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.21 Other | | 0.0104 | | | 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: 314202 ave 314202 max 314202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314202 Ave neighs/atom = 78.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979382232227, Press = 29.8156340466877 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00054 566.00054 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7599 2684.7599 Loop time of 58.4609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.239 hours/ns, 17.105 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 | 58.308 | 58.308 | 58.308 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.04 Output | 3.9926e-05 | 3.9926e-05 | 3.9926e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.21 Other | | 0.01036 | | | 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: 314246 ave 314246 max 314246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314246 Ave neighs/atom = 78.5615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926839539122, Press = -9.08736703211699 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7599 2684.7599 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43502 -156.43502 Loop time of 58.551 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.264 hours/ns, 17.079 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 | 58.398 | 58.398 | 58.398 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021615 | 0.021615 | 0.021615 | 0.0 | 0.04 Output | 4.0236e-05 | 4.0236e-05 | 4.0236e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.21 Other | | 0.01037 | | | 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: 314310 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605832378885, Press = -14.2747526632523 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17456.684 -17456.684 -17628.358 -17628.358 332.115 332.115 44195.006 44195.006 -156.43502 -156.43502 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81861 330.81861 44217.769 44217.769 -676.64444 -676.64444 Loop time of 58.5186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.255 hours/ns, 17.089 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 | 58.365 | 58.365 | 58.365 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02152 | 0.02152 | 0.02152 | 0.0 | 0.04 Output | 4.0526e-05 | 4.0526e-05 | 4.0526e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.21 Other | | 0.01039 | | | 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: 314172 ave 314172 max 314172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314172 Ave neighs/atom = 78.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757071486767, Press = -3.69141847718876 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17452.312 -17452.312 -17623.316 -17623.316 330.81861 330.81861 44217.769 44217.769 -676.64444 -676.64444 11000 -17457.389 -17457.389 -17627.562 -17627.562 329.21123 329.21123 44188.626 44188.626 59.217674 59.217674 Loop time of 58.6228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.284 hours/ns, 17.058 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 | 58.469 | 58.469 | 58.469 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021586 | 0.021586 | 0.021586 | 0.0 | 0.04 Output | 3.8893e-05 | 3.8893e-05 | 3.8893e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.21 Other | | 0.01037 | | | 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: 314192 ave 314192 max 314192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314192 Ave neighs/atom = 78.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.000110185391, Press = -1.13021208989451 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17457.389 -17457.389 -17627.562 -17627.562 329.21123 329.21123 44188.626 44188.626 59.217674 59.217674 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18516 334.18516 44156.71 44156.71 1604.4304 1604.4304 Loop time of 58.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.261 hours/ns, 17.082 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 | 58.387 | 58.387 | 58.387 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.04 Output | 3.8152e-05 | 3.8152e-05 | 3.8152e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.21 Other | | 0.01039 | | | 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: 314254 ave 314254 max 314254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314254 Ave neighs/atom = 78.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948510409513, Press = -2.28745974531794 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17454.022 -17454.022 -17626.766 -17626.766 334.18516 334.18516 44156.71 44156.71 1604.4304 1604.4304 13000 -17452.456 -17452.456 -17620.794 -17620.794 325.66146 325.66146 44201.93 44201.93 281.17223 281.17223 Loop time of 58.5296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.258 hours/ns, 17.085 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 | 58.376 | 58.376 | 58.376 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.04 Output | 3.7611e-05 | 3.7611e-05 | 3.7611e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.21 Other | | 0.01044 | | | 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: 314280 ave 314280 max 314280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314280 Ave neighs/atom = 78.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693864149686, Press = -11.5214249938733 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17452.456 -17452.456 -17620.794 -17620.794 325.66146 325.66146 44201.93 44201.93 281.17223 281.17223 14000 -17458.592 -17458.592 -17626.777 -17626.777 325.36532 325.36532 44248.171 44248.171 -2250.8406 -2250.8406 Loop time of 58.542 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.262 hours/ns, 17.082 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 | 58.389 | 58.389 | 58.389 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021593 | 0.021593 | 0.021593 | 0.0 | 0.04 Output | 6.4622e-05 | 6.4622e-05 | 6.4622e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.21 Other | | 0.0104 | | | 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: 314184 ave 314184 max 314184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314184 Ave neighs/atom = 78.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.651305572494, Press = -1.23652346181425 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17458.592 -17458.592 -17626.777 -17626.777 325.36532 325.36532 44248.171 44248.171 -2250.8406 -2250.8406 15000 -17451.531 -17451.531 -17623.064 -17623.064 331.8433 331.8433 44186.34 44186.34 782.11955 782.11955 Loop time of 58.5494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.264 hours/ns, 17.080 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 | 58.396 | 58.396 | 58.396 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.04 Output | 4.1609e-05 | 4.1609e-05 | 4.1609e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.21 Other | | 0.0104 | | | 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: 313970 ave 313970 max 313970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313970 Ave neighs/atom = 78.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.669906632095, Press = 1.76230577375525 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.531 -17451.531 -17623.064 -17623.064 331.8433 331.8433 44186.34 44186.34 782.11955 782.11955 16000 -17448.826 -17448.826 -17623.793 -17623.793 338.4865 338.4865 44197.039 44197.039 365.31495 365.31495 Loop time of 58.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.320 hours/ns, 17.021 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 | 58.598 | 58.598 | 58.598 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021519 | 0.021519 | 0.021519 | 0.0 | 0.04 Output | 2.9706e-05 | 2.9706e-05 | 2.9706e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.21 Other | | 0.01037 | | | 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: 314350 ave 314350 max 314350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314350 Ave neighs/atom = 78.5875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697710313396, Press = -2.50660578621146 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17448.826 -17448.826 -17623.793 -17623.793 338.4865 338.4865 44197.039 44197.039 365.31495 365.31495 17000 -17451.402 -17451.402 -17623.617 -17623.617 333.16063 333.16063 44203.351 44203.351 4.2254266 4.2254266 Loop time of 58.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.297 hours/ns, 17.045 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 | 58.516 | 58.516 | 58.516 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.04 Output | 3.9655e-05 | 3.9655e-05 | 3.9655e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.21 Other | | 0.01038 | | | 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: 314160 ave 314160 max 314160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314160 Ave neighs/atom = 78.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635500851075, Press = -1.51077784349284 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17451.402 -17451.402 -17623.617 -17623.617 333.16063 333.16063 44203.351 44203.351 4.2254266 4.2254266 18000 -17459.736 -17459.736 -17627.024 -17627.024 323.63059 323.63059 44179.646 44179.646 526.4104 526.4104 Loop time of 58.731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.314 hours/ns, 17.027 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 | 58.578 | 58.578 | 58.578 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.04 Output | 3.9635e-05 | 3.9635e-05 | 3.9635e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.21 Other | | 0.01036 | | | 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: 314252 ave 314252 max 314252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314252 Ave neighs/atom = 78.563 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.533232578046, Press = -1.9384189592181 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17459.736 -17459.736 -17627.024 -17627.024 323.63059 323.63059 44179.646 44179.646 526.4104 526.4104 19000 -17453.978 -17453.978 -17623.325 -17623.325 327.61304 327.61304 44198.036 44198.036 125.3147 125.3147 Loop time of 58.5654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.268 hours/ns, 17.075 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 | 58.412 | 58.412 | 58.412 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021545 | 0.021545 | 0.021545 | 0.0 | 0.04 Output | 3.8683e-05 | 3.8683e-05 | 3.8683e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.21 Other | | 0.01038 | | | 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: 314146 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.530108578073, Press = -2.02693015641816 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17453.978 -17453.978 -17623.325 -17623.325 327.61304 327.61304 44198.036 44198.036 125.3147 125.3147 20000 -17452.737 -17452.737 -17625.292 -17625.292 333.81914 333.81914 44196.201 44196.201 124.09524 124.09524 Loop time of 58.6107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.281 hours/ns, 17.062 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 | 58.458 | 58.458 | 58.458 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.04 Output | 4.0457e-05 | 4.0457e-05 | 4.0457e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314254 ave 314254 max 314254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314254 Ave neighs/atom = 78.5635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.577344544039, Press = -2.20331414718588 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17452.737 -17452.737 -17625.292 -17625.292 333.81914 333.81914 44196.201 44196.201 124.09524 124.09524 21000 -17453.32 -17453.32 -17626.365 -17626.365 334.76798 334.76798 44214.441 44214.441 -809.97224 -809.97224 Loop time of 58.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.230 hours/ns, 17.115 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 | 58.274 | 58.274 | 58.274 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021491 | 0.021491 | 0.021491 | 0.0 | 0.04 Output | 3.6298e-05 | 3.6298e-05 | 3.6298e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314140 ave 314140 max 314140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314140 Ave neighs/atom = 78.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655962666091, Press = -2.95768120815891 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17453.32 -17453.32 -17626.365 -17626.365 334.76798 334.76798 44214.441 44214.441 -809.97224 -809.97224 22000 -17456.499 -17456.499 -17624.193 -17624.193 324.41524 324.41524 44234.677 44234.677 -1529.3703 -1529.3703 Loop time of 58.7175 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.310 hours/ns, 17.031 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 | 58.565 | 58.565 | 58.565 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021437 | 0.021437 | 0.021437 | 0.0 | 0.04 Output | 3.701e-05 | 3.701e-05 | 3.701e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.21 Other | | 0.01022 | | | 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: 314218 ave 314218 max 314218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314218 Ave neighs/atom = 78.5545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605008412944, Press = 0.59452459485668 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17456.499 -17456.499 -17624.193 -17624.193 324.41524 324.41524 44234.677 44234.677 -1529.3703 -1529.3703 23000 -17456.214 -17456.214 -17626.282 -17626.282 329.00813 329.00813 44163.116 44163.116 1312.5686 1312.5686 Loop time of 58.6194 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.283 hours/ns, 17.059 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 | 58.466 | 58.466 | 58.466 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021544 | 0.021544 | 0.021544 | 0.0 | 0.04 Output | 3.6259e-05 | 3.6259e-05 | 3.6259e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.21 Other | | 0.01027 | | | 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: 314106 ave 314106 max 314106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314106 Ave neighs/atom = 78.5265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642951084035, Press = 1.48830121426941 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17456.214 -17456.214 -17626.282 -17626.282 329.00813 329.00813 44163.116 44163.116 1312.5686 1312.5686 24000 -17450.887 -17450.887 -17623.232 -17623.232 333.41167 333.41167 44161.95 44161.95 1698.9009 1698.9009 Loop time of 58.5732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.270 hours/ns, 17.073 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 | 58.42 | 58.42 | 58.42 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.04 Output | 3.7521e-05 | 3.7521e-05 | 3.7521e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.21 Other | | 0.01027 | | | 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: 314234 ave 314234 max 314234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314234 Ave neighs/atom = 78.5585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.758766350333, Press = -2.85636203239468 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17450.887 -17450.887 -17623.232 -17623.232 333.41167 333.41167 44161.95 44161.95 1698.9009 1698.9009 25000 -17450.411 -17450.411 -17626.237 -17626.237 340.14747 340.14747 44227.125 44227.125 -1241.1359 -1241.1359 Loop time of 58.6899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.303 hours/ns, 17.039 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 | 58.537 | 58.537 | 58.537 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021465 | 0.021465 | 0.021465 | 0.0 | 0.04 Output | 3.6148e-05 | 3.6148e-05 | 3.6148e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.21 Other | | 0.01027 | | | 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: 314266 ave 314266 max 314266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314266 Ave neighs/atom = 78.5665 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839418026898, Press = -3.3432043564722 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17450.411 -17450.411 -17626.237 -17626.237 340.14747 340.14747 44227.125 44227.125 -1241.1359 -1241.1359 26000 -17455.199 -17455.199 -17629.436 -17629.436 337.07461 337.07461 44217.34 44217.34 -1218.1739 -1218.1739 Loop time of 58.6618 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.295 hours/ns, 17.047 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 | 58.509 | 58.509 | 58.509 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.21 Other | | 0.01019 | | | 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: 314138 ave 314138 max 314138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314138 Ave neighs/atom = 78.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88311713385, Press = -0.868493920842573 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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 -17455.199 -17455.199 -17629.436 -17629.436 337.07461 337.07461 44217.34 44217.34 -1218.1739 -1218.1739 27000 -17452.144 -17452.144 -17623.797 -17623.797 332.07525 332.07525 44195.282 44195.282 326.88436 326.88436 Loop time of 58.646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.473 ns/day, 16.291 hours/ns, 17.051 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 | 58.493 | 58.493 | 58.493 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 0.04 Output | 4.0848e-05 | 4.0848e-05 | 4.0848e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.21 Other | | 0.01025 | | | 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: 314052 ave 314052 max 314052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314052 Ave neighs/atom = 78.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876714732905, Press = -0.740095041942763 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 27000 -17452.144 -17452.144 -17623.797 -17623.797 332.07525 332.07525 44195.282 44195.282 326.88436 326.88436 28000 -17456.639 -17456.639 -17628.866 -17628.866 333.18484 333.18484 44186.665 44186.665 181.81009 181.81009 Loop time of 58.7004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.306 hours/ns, 17.036 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 | 58.548 | 58.548 | 58.548 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02147 | 0.02147 | 0.02147 | 0.0 | 0.04 Output | 3.726e-05 | 3.726e-05 | 3.726e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.21 Other | | 0.01023 | | | 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: 314270 ave 314270 max 314270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314270 Ave neighs/atom = 78.5675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.799119334439, Press = -1.30083804619899 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 28000 -17456.639 -17456.639 -17628.866 -17628.866 333.18484 333.18484 44186.665 44186.665 181.81009 181.81009 29000 -17448.642 -17448.642 -17623.658 -17623.658 338.58078 338.58078 44209.709 44209.709 -202.00714 -202.00714 Loop time of 58.6948 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.304 hours/ns, 17.037 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 | 58.542 | 58.542 | 58.542 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.04 Output | 3.7251e-05 | 3.7251e-05 | 3.7251e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.21 Other | | 0.01024 | | | 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: 314178 ave 314178 max 314178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314178 Ave neighs/atom = 78.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.795764675041, Press = -1.47328111959409 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 29000 -17448.642 -17448.642 -17623.658 -17623.658 338.58078 338.58078 44209.709 44209.709 -202.00714 -202.00714 30000 -17453.523 -17453.523 -17625.434 -17625.434 332.57301 332.57301 44199.919 44199.919 -91.146884 -91.146884 Loop time of 58.6137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.282 hours/ns, 17.061 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 | 58.461 | 58.461 | 58.461 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021537 | 0.021537 | 0.021537 | 0.0 | 0.04 Output | 5.0405e-05 | 5.0405e-05 | 5.0405e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.21 Other | | 0.01023 | | | 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: 314146 ave 314146 max 314146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314146 Ave neighs/atom = 78.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790993785119, Press = -1.30617976066795 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 30000 -17453.523 -17453.523 -17625.434 -17625.434 332.57301 332.57301 44199.919 44199.919 -91.146884 -91.146884 31000 -17453.578 -17453.578 -17626.308 -17626.308 334.15787 334.15787 44202.4 44202.4 -277.47217 -277.47217 Loop time of 58.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.305 hours/ns, 17.036 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 | 58.546 | 58.546 | 58.546 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021453 | 0.021453 | 0.021453 | 0.0 | 0.04 Output | 4.5896e-05 | 4.5896e-05 | 4.5896e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.21 Other | | 0.01027 | | | 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: 314108 ave 314108 max 314108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314108 Ave neighs/atom = 78.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.760893629874, Press = -1.25136964869534 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 31000 -17453.578 -17453.578 -17626.308 -17626.308 334.15787 334.15787 44202.4 44202.4 -277.47217 -277.47217 32000 -17449.583 -17449.583 -17624.221 -17624.221 337.84803 337.84803 44202.079 44202.079 65.744211 65.744211 Loop time of 58.754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.321 hours/ns, 17.020 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 | 58.601 | 58.601 | 58.601 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.04 Output | 4.7961e-05 | 4.7961e-05 | 4.7961e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314090 ave 314090 max 314090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314090 Ave neighs/atom = 78.5225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72585700074, Press = -0.59279149778726 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 32000 -17449.583 -17449.583 -17624.221 -17624.221 337.84803 337.84803 44202.079 44202.079 65.744211 65.744211 33000 -17451.041 -17451.041 -17624.404 -17624.404 335.38307 335.38307 44169.725 44169.725 1301.5755 1301.5755 Loop time of 58.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.303 hours/ns, 17.039 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 | 58.537 | 58.537 | 58.537 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021551 | 0.021551 | 0.021551 | 0.0 | 0.04 Output | 4.6648e-05 | 4.6648e-05 | 4.6648e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.21 Other | | 0.01022 | | | 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: 314230 ave 314230 max 314230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314230 Ave neighs/atom = 78.5575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73672924757, Press = -0.949237068852897 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 33000 -17451.041 -17451.041 -17624.404 -17624.404 335.38307 335.38307 44169.725 44169.725 1301.5755 1301.5755 34000 -17454.034 -17454.034 -17623.057 -17623.057 326.98591 326.98591 44199.423 44199.423 155.44199 155.44199 Loop time of 58.6831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.301 hours/ns, 17.041 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 | 58.53 | 58.53 | 58.53 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.04 Output | 4.6648e-05 | 4.6648e-05 | 4.6648e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314238 ave 314238 max 314238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314238 Ave neighs/atom = 78.5595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811924699312, Press = -3.69604002150848 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 34000 -17454.034 -17454.034 -17623.057 -17623.057 326.98591 326.98591 44199.423 44199.423 155.44199 155.44199 35000 -17450.493 -17450.493 -17623.034 -17623.034 333.79074 333.79074 44262.949 44262.949 -2449.9475 -2449.9475 Loop time of 58.7613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.323 hours/ns, 17.018 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 | 58.608 | 58.608 | 58.608 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02165 | 0.02165 | 0.02165 | 0.0 | 0.04 Output | 4.6418e-05 | 4.6418e-05 | 4.6418e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314210 ave 314210 max 314210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314210 Ave neighs/atom = 78.5525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820840887269, Press = -1.02753340243369 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 35000 -17450.493 -17450.493 -17623.034 -17623.034 333.79074 333.79074 44262.949 44262.949 -2449.9475 -2449.9475 36000 -17455.434 -17455.434 -17627.102 -17627.102 332.10332 332.10332 44186.34 44186.34 214.25067 214.25067 Loop time of 58.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.327 hours/ns, 17.013 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 | 58.625 | 58.625 | 58.625 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.04 Output | 4.8261e-05 | 4.8261e-05 | 4.8261e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.21 Other | | 0.01021 | | | 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: 314082 ave 314082 max 314082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314082 Ave neighs/atom = 78.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882960864138, Press = 0.180701586623479 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 36000 -17455.434 -17455.434 -17627.102 -17627.102 332.10332 332.10332 44186.34 44186.34 214.25067 214.25067 37000 -17452.271 -17452.271 -17625.782 -17625.782 335.6684 335.6684 44178.014 44178.014 754.5591 754.5591 Loop time of 58.7538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.321 hours/ns, 17.020 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 | 58.601 | 58.601 | 58.601 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021407 | 0.021407 | 0.021407 | 0.0 | 0.04 Output | 4.9794e-05 | 4.9794e-05 | 4.9794e-05 | 0.0 | 0.00 Modify | 0.12125 | 0.12125 | 0.12125 | 0.0 | 0.21 Other | | 0.01023 | | | 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: 314164 ave 314164 max 314164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314164 Ave neighs/atom = 78.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927818207503, Press = -1.09251809150711 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 37000 -17452.271 -17452.271 -17625.782 -17625.782 335.6684 335.6684 44178.014 44178.014 754.5591 754.5591 38000 -17455.322 -17455.322 -17626.301 -17626.301 330.77049 330.77049 44199.368 44199.368 -288.77697 -288.77697 Loop time of 58.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.470 ns/day, 16.323 hours/ns, 17.017 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 | 58.611 | 58.611 | 58.611 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021442 | 0.021442 | 0.021442 | 0.0 | 0.04 Output | 4.773e-05 | 4.773e-05 | 4.773e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.21 Other | | 0.01021 | | | 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: 314310 ave 314310 max 314310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314310 Ave neighs/atom = 78.5775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.990260317029, Press = -1.71066711087889 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 38000 -17455.322 -17455.322 -17626.301 -17626.301 330.77049 330.77049 44199.368 44199.368 -288.77697 -288.77697 39000 -17451.006 -17451.006 -17623.349 -17623.349 333.40908 333.40908 44239.418 44239.418 -1557.0774 -1557.0774 Loop time of 58.807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.335 hours/ns, 17.005 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 | 58.654 | 58.654 | 58.654 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 0.04 Output | 4.6077e-05 | 4.6077e-05 | 4.6077e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314298 ave 314298 max 314298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314298 Ave neighs/atom = 78.5745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.017687361422, Press = -0.480652765313363 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 39000 -17451.006 -17451.006 -17623.349 -17623.349 333.40908 333.40908 44239.418 44239.418 -1557.0774 -1557.0774 40000 -17453.767 -17453.767 -17627.094 -17627.094 335.31392 335.31392 44155.02 44155.02 1592.0051 1592.0051 Loop time of 58.9179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.366 hours/ns, 16.973 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 | 58.765 | 58.765 | 58.765 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021448 | 0.021448 | 0.021448 | 0.0 | 0.04 Output | 4.6989e-05 | 4.6989e-05 | 4.6989e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.21 Other | | 0.01027 | | | 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: 314128 ave 314128 max 314128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314128 Ave neighs/atom = 78.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086870296841, Press = 1.35133826659603 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 40000 -17453.767 -17453.767 -17627.094 -17627.094 335.31392 335.31392 44155.02 44155.02 1592.0051 1592.0051 41000 -17449.029 -17449.029 -17625.087 -17625.087 340.5965 340.5965 44147.261 44147.261 2143.6505 2143.6505 Loop time of 58.8459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.346 hours/ns, 16.994 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 | 58.693 | 58.693 | 58.693 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.04 Output | 4.6728e-05 | 4.6728e-05 | 4.6728e-05 | 0.0 | 0.00 Modify | 0.12109 | 0.12109 | 0.12109 | 0.0 | 0.21 Other | | 0.01025 | | | 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: 314368 ave 314368 max 314368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314368 Ave neighs/atom = 78.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.112498945338, Press = -1.70303060460759 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 = 6 ghost atom cutoff = 6 binsiz2 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 41000 -17469.892 -17469.892 -17630.716 -17630.716 311.12504 311.12504 44150.113 44150.113 1163.2493 1163.2493 42000 -17476.043 -17476.043 -17637.629 -17637.629 312.59902 312.59902 44178.566 44178.566 -669.52383 -669.52383 Loop time of 58.4501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.236 hours/ns, 17.109 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 | 58.298 | 58.298 | 58.298 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021316 | 0.021316 | 0.021316 | 0.0 | 0.04 Output | 4.4574e-05 | 4.4574e-05 | 4.4574e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.21 Other | | 0.01028 | | | 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: 314186 ave 314186 max 314186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314186 Ave neighs/atom = 78.5465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500522693019, Press = -1.90778755568176 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 42000 -17476.043 -17476.043 -17637.629 -17637.629 312.59902 312.59902 44178.566 44178.566 -669.52383 -669.52383 43000 -17471.7 -17471.7 -17634.639 -17634.639 315.21752 315.21752 44197.544 44197.544 -1144.4975 -1144.4975 Loop time of 58.441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.234 hours/ns, 17.111 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 | 58.289 | 58.289 | 58.289 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021229 | 0.021229 | 0.021229 | 0.0 | 0.04 Output | 4.9604e-05 | 4.9604e-05 | 4.9604e-05 | 0.0 | 0.00 Modify | 0.12051 | 0.12051 | 0.12051 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 313954 ave 313954 max 313954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313954 Ave neighs/atom = 78.4885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488241097589, Press = -0.994772695875531 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 43000 -17471.7 -17471.7 -17634.639 -17634.639 315.21752 315.21752 44197.544 44197.544 -1144.4975 -1144.4975 44000 -17475.571 -17475.571 -17634.265 -17634.265 307.00454 307.00454 44193.352 44193.352 -1050.728 -1050.728 Loop time of 58.4202 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.228 hours/ns, 17.117 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 | 58.268 | 58.268 | 58.268 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 0.04 Output | 5.0375e-05 | 5.0375e-05 | 5.0375e-05 | 0.0 | 0.00 Modify | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.21 Other | | 0.01029 | | | 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: 314098 ave 314098 max 314098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314098 Ave neighs/atom = 78.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428602711758, Press = -0.449293177188359 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 44000 -17475.571 -17475.571 -17634.265 -17634.265 307.00454 307.00454 44193.352 44193.352 -1050.728 -1050.728 45000 -17475.55 -17475.55 -17635.793 -17635.793 310.00126 310.00126 44198.357 44198.357 -1413.7817 -1413.7817 Loop time of 58.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.238 hours/ns, 17.106 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 | 58.306 | 58.306 | 58.306 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.04 Output | 4.4975e-05 | 4.4975e-05 | 4.4975e-05 | 0.0 | 0.00 Modify | 0.12047 | 0.12047 | 0.12047 | 0.0 | 0.21 Other | | 0.01029 | | | 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: 314080 ave 314080 max 314080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314080 Ave neighs/atom = 78.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421956987007, Press = -0.141451942574069 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 45000 -17475.55 -17475.55 -17635.793 -17635.793 310.00126 310.00126 44198.357 44198.357 -1413.7817 -1413.7817 46000 -17470.354 -17470.354 -17633.351 -17633.351 315.32826 315.32826 44198.756 44198.756 -1049.1354 -1049.1354 Loop time of 58.365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.213 hours/ns, 17.134 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 | 58.213 | 58.213 | 58.213 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.04 Output | 3.9093e-05 | 3.9093e-05 | 3.9093e-05 | 0.0 | 0.00 Modify | 0.12047 | 0.12047 | 0.12047 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314100 ave 314100 max 314100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314100 Ave neighs/atom = 78.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.373481879245, Press = 0.450912587189022 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 46000 -17470.354 -17470.354 -17633.351 -17633.351 315.32826 315.32826 44198.756 44198.756 -1049.1354 -1049.1354 47000 -17474.488 -17474.488 -17636.218 -17636.218 312.87716 312.87716 44185.785 44185.785 -893.24907 -893.24907 Loop time of 58.3884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.219 hours/ns, 17.127 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 | 58.236 | 58.236 | 58.236 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021251 | 0.021251 | 0.021251 | 0.0 | 0.04 Output | 4.3342e-05 | 4.3342e-05 | 4.3342e-05 | 0.0 | 0.00 Modify | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314014 ave 314014 max 314014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314014 Ave neighs/atom = 78.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385438735125, Press = 1.29646898714922 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 47000 -17474.488 -17474.488 -17636.218 -17636.218 312.87716 312.87716 44185.785 44185.785 -893.24907 -893.24907 48000 -17469.922 -17469.922 -17633.851 -17633.851 317.13167 317.13167 44168.984 44168.984 142.3627 142.3627 Loop time of 58.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 1.480 ns/day, 16.219 hours/ns, 17.126 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 | 58.237 | 58.237 | 58.237 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021259 | 0.021259 | 0.021259 | 0.0 | 0.04 Output | 4.3512e-05 | 4.3512e-05 | 4.3512e-05 | 0.0 | 0.00 Modify | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.21 Other | | 0.01028 | | | 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: 314060 ave 314060 max 314060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314060 Ave neighs/atom = 78.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417765153971, Press = 2.01241067073402 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 48000 -17469.922 -17469.922 -17633.851 -17633.851 317.13167 317.13167 44168.984 44168.984 142.3627 142.3627 49000 -17474.174 -17474.174 -17633.828 -17633.828 308.86013 308.86013 44141.001 44141.001 1178.7803 1178.7803 Loop time of 58.3356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.204 hours/ns, 17.142 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 | 58.183 | 58.183 | 58.183 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021429 | 0.021429 | 0.021429 | 0.0 | 0.04 Output | 4.2681e-05 | 4.2681e-05 | 4.2681e-05 | 0.0 | 0.00 Modify | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.21 Other | | 0.01028 | | | 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: 314046 ave 314046 max 314046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314046 Ave neighs/atom = 78.5115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408917766362, Press = 1.21621103937792 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 49000 -17474.174 -17474.174 -17633.828 -17633.828 308.86013 308.86013 44141.001 44141.001 1178.7803 1178.7803 50000 -17474.028 -17474.028 -17635.262 -17635.262 311.91944 311.91944 44141.252 44141.252 1111.1881 1111.1881 Loop time of 58.43 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.231 hours/ns, 17.115 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 | 58.278 | 58.278 | 58.278 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02125 | 0.02125 | 0.02125 | 0.0 | 0.04 Output | 3.5337e-05 | 3.5337e-05 | 3.5337e-05 | 0.0 | 0.00 Modify | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314134 ave 314134 max 314134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314134 Ave neighs/atom = 78.5335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388028266414, Press = 0.561083187836848 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 50000 -17474.028 -17474.028 -17635.262 -17635.262 311.91944 311.91944 44141.252 44141.252 1111.1881 1111.1881 51000 -17473.819 -17473.819 -17633.248 -17633.248 308.42681 308.42681 44148.045 44148.045 989.16952 989.16952 Loop time of 58.3117 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.198 hours/ns, 17.149 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 | 58.16 | 58.16 | 58.16 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02124 | 0.02124 | 0.02124 | 0.0 | 0.04 Output | 3.3854e-05 | 3.3854e-05 | 3.3854e-05 | 0.0 | 0.00 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314100 ave 314100 max 314100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314100 Ave neighs/atom = 78.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404990657548, Press = 0.11898465412609 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 51000 -17473.819 -17473.819 -17633.248 -17633.248 308.42681 308.42681 44148.045 44148.045 989.16952 989.16952 52000 -17467.867 -17467.867 -17633.054 -17633.054 319.56642 319.56642 44154.987 44154.987 831.09278 831.09278 Loop time of 58.2914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.192 hours/ns, 17.155 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 | 58.14 | 58.14 | 58.14 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021231 | 0.021231 | 0.021231 | 0.0 | 0.04 Output | 3.2972e-05 | 3.2972e-05 | 3.2972e-05 | 0.0 | 0.00 Modify | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314166 ave 314166 max 314166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314166 Ave neighs/atom = 78.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42314786929, Press = 0.0132782172192679 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 52000 -17467.867 -17467.867 -17633.054 -17633.054 319.56642 319.56642 44154.987 44154.987 831.09278 831.09278 53000 -17476.348 -17476.348 -17639.591 -17639.591 315.80534 315.80534 44135.191 44135.191 943.60558 943.60558 Loop time of 58.2217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.173 hours/ns, 17.176 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 | 58.07 | 58.07 | 58.07 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021166 | 0.021166 | 0.021166 | 0.0 | 0.04 Output | 4.4794e-05 | 4.4794e-05 | 4.4794e-05 | 0.0 | 0.00 Modify | 0.12038 | 0.12038 | 0.12038 | 0.0 | 0.21 Other | | 0.01028 | | | 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: 314158 ave 314158 max 314158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314158 Ave neighs/atom = 78.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447188149041, Press = -0.364947136625032 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 53000 -17476.348 -17476.348 -17639.591 -17639.591 315.80534 315.80534 44135.191 44135.191 943.60558 943.60558 54000 -17477.344 -17477.344 -17637.242 -17637.242 309.3349 309.3349 44128.375 44128.375 1287.5303 1287.5303 Loop time of 58.3176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.199 hours/ns, 17.147 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 | 58.166 | 58.166 | 58.166 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021183 | 0.021183 | 0.021183 | 0.0 | 0.04 Output | 4.6819e-05 | 4.6819e-05 | 4.6819e-05 | 0.0 | 0.00 Modify | 0.12039 | 0.12039 | 0.12039 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314058 ave 314058 max 314058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314058 Ave neighs/atom = 78.5145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450583931128, Press = -1.03354826888619 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 54000 -17477.344 -17477.344 -17637.242 -17637.242 309.3349 309.3349 44128.375 44128.375 1287.5303 1287.5303 55000 -17471.656 -17471.656 -17637.719 -17637.719 321.25961 321.25961 44165.469 44165.469 -59.421721 -59.421721 Loop time of 58.405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.224 hours/ns, 17.122 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 | 58.253 | 58.253 | 58.253 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021277 | 0.021277 | 0.021277 | 0.0 | 0.04 Output | 5.2459e-05 | 5.2459e-05 | 5.2459e-05 | 0.0 | 0.00 Modify | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.21 Other | | 0.01027 | | | 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: 314200 ave 314200 max 314200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314200 Ave neighs/atom = 78.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418942422908, Press = -1.14265920228857 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 55000 -17471.656 -17471.656 -17637.719 -17637.719 321.25961 321.25961 44165.469 44165.469 -59.421721 -59.421721 56000 -17478.995 -17478.995 -17638.422 -17638.422 308.42296 308.42296 44169.167 44169.167 -513.27361 -513.27361 Loop time of 58.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.197 hours/ns, 17.150 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 | 58.156 | 58.156 | 58.156 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021306 | 0.021306 | 0.021306 | 0.0 | 0.04 Output | 3.7862e-05 | 3.7862e-05 | 3.7862e-05 | 0.0 | 0.00 Modify | 0.12037 | 0.12037 | 0.12037 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 314060 ave 314060 max 314060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314060 Ave neighs/atom = 78.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378954493795, Press = -0.710935181855534 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 56000 -17478.995 -17478.995 -17638.422 -17638.422 308.42296 308.42296 44169.167 44169.167 -513.27361 -513.27361 57000 -17473.149 -17473.149 -17636.083 -17636.083 315.20693 315.20693 44186.26 44186.26 -855.46847 -855.46847 Loop time of 58.3436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.207 hours/ns, 17.140 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 | 58.192 | 58.192 | 58.192 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021198 | 0.021198 | 0.021198 | 0.0 | 0.04 Output | 4.3662e-05 | 4.3662e-05 | 4.3662e-05 | 0.0 | 0.00 Modify | 0.12033 | 0.12033 | 0.12033 | 0.0 | 0.21 Other | | 0.01023 | | | 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: 314098 ave 314098 max 314098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314098 Ave neighs/atom = 78.5245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.355169235234, Press = -0.584420467644335 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 57000 -17473.149 -17473.149 -17636.083 -17636.083 315.20693 315.20693 44186.26 44186.26 -855.46847 -855.46847 58000 -17473.826 -17473.826 -17635.695 -17635.695 313.14687 313.14687 44187.564 44187.564 -875.71849 -875.71849 Loop time of 58.4203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.228 hours/ns, 17.117 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 | 58.268 | 58.268 | 58.268 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 0.04 Output | 4.3943e-05 | 4.3943e-05 | 4.3943e-05 | 0.0 | 0.00 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.21 Other | | 0.01026 | | | 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: 313974 ave 313974 max 313974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 313974 Ave neighs/atom = 78.4935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.327571253166, Press = -0.302056337622283 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 58000 -17473.826 -17473.826 -17635.695 -17635.695 313.14687 313.14687 44187.564 44187.564 -875.71849 -875.71849 59000 -17474.164 -17474.164 -17635.093 -17635.093 311.32833 311.32833 44205.505 44205.505 -1609.0968 -1609.0968 Loop time of 58.329 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.203 hours/ns, 17.144 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 | 58.177 | 58.177 | 58.177 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021244 | 0.021244 | 0.021244 | 0.0 | 0.04 Output | 4.5205e-05 | 4.5205e-05 | 4.5205e-05 | 0.0 | 0.00 Modify | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.21 Other | | 0.01024 | | | 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: 314058 ave 314058 max 314058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314058 Ave neighs/atom = 78.5145 Neighbor list builds = 0 Dangerous builds = 0 44166.3762235491 LAMMPS calculation completed