LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) 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 = 5.1775535 5.1775535 5.1775535 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (51.775535 51.775535 51.775535) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 138794.986579765 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_800412945727_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.307 | 4.307 | 4.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -27112.031 -27112.031 -27435.814 -27435.814 313.15 313.15 138794.99 138794.99 2491.7145 2491.7145 1000 -26760.716 -26760.716 -27093.764 -27093.764 322.11246 322.11246 139438.09 139438.09 -900.74091 -900.74091 Loop time of 8.68923 on 1 procs for 1000 steps with 8000 atoms Performance: 9.943 ns/day, 2.414 hours/ns, 115.085 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 | 8.3226 | 8.3226 | 8.3226 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042289 | 0.042289 | 0.042289 | 0.0 | 0.49 Output | 0.000142 | 0.000142 | 0.000142 | 0.0 | 0.00 Modify | 0.2942 | 0.2942 | 0.2942 | 0.0 | 3.39 Other | | 0.03003 | | | 0.35 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -26760.716 -26760.716 -27093.764 -27093.764 322.11246 322.11246 139438.09 139438.09 -900.74091 -900.74091 2000 -26796.402 -26796.402 -27109.312 -27087.021 320.8413 320.8413 139378.5 139378.5 -528.99458 -528.99458 Loop time of 9.54801 on 1 procs for 1000 steps with 8000 atoms Performance: 9.049 ns/day, 2.652 hours/ns, 104.734 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1945 | 9.1945 | 9.1945 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041018 | 0.041018 | 0.041018 | 0.0 | 0.43 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.28332 | 0.28332 | 0.28332 | 0.0 | 2.97 Other | | 0.02915 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287880.0 ave 287880 max 287880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287880 Ave neighs/atom = 35.985000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -26755.286 -26755.286 -27087.021 -27087.021 320.8413 320.8413 139378.5 139378.5 -528.99458 -528.99458 3000 -26732.801 -26732.801 -27084.083 -27084.083 339.74709 339.74709 139283.58 139283.58 467.48637 467.48637 Loop time of 9.57424 on 1 procs for 1000 steps with 8000 atoms Performance: 9.024 ns/day, 2.660 hours/ns, 104.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2275 | 9.2275 | 9.2275 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040068 | 0.040068 | 0.040068 | 0.0 | 0.42 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.27767 | 0.27767 | 0.27767 | 0.0 | 2.90 Other | | 0.02893 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287188.0 ave 287188 max 287188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287188 Ave neighs/atom = 35.898500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -26732.801 -26732.801 -27084.083 -27084.083 339.74709 339.74709 139283.58 139283.58 467.48637 467.48637 4000 -26748.502 -26748.502 -27083.083 -27083.083 323.59472 323.59472 139398.95 139398.95 -543.92624 -543.92624 Loop time of 9.42681 on 1 procs for 1000 steps with 8000 atoms Performance: 9.165 ns/day, 2.619 hours/ns, 106.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0832 | 9.0832 | 9.0832 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039908 | 0.039908 | 0.039908 | 0.0 | 0.42 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27495 | 0.27495 | 0.27495 | 0.0 | 2.92 Other | | 0.02874 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287198.0 ave 287198 max 287198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287198 Ave neighs/atom = 35.899750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -26748.502 -26748.502 -27083.083 -27083.083 323.59472 323.59472 139398.95 139398.95 -543.92624 -543.92624 5000 -26738.521 -26738.521 -27089.742 -27089.742 339.6882 339.6882 139206.55 139206.55 924.54249 924.54249 Loop time of 9.58912 on 1 procs for 1000 steps with 8000 atoms Performance: 9.010 ns/day, 2.664 hours/ns, 104.285 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2403 | 9.2403 | 9.2403 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04098 | 0.04098 | 0.04098 | 0.0 | 0.43 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.27847 | 0.27847 | 0.27847 | 0.0 | 2.90 Other | | 0.02937 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287310.0 ave 287310 max 287310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287310 Ave neighs/atom = 35.913750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.089494852114, Press = -286.502196670565 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -26738.521 -26738.521 -27089.742 -27089.742 339.6882 339.6882 139206.55 139206.55 924.54249 924.54249 6000 -26741.527 -26741.527 -27071.316 -27071.316 318.95994 318.95994 139502.21 139502.21 -1360.6997 -1360.6997 Loop time of 9.42692 on 1 procs for 1000 steps with 8000 atoms Performance: 9.165 ns/day, 2.619 hours/ns, 106.079 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0793 | 9.0793 | 9.0793 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039618 | 0.039618 | 0.039618 | 0.0 | 0.42 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27946 | 0.27946 | 0.27946 | 0.0 | 2.96 Other | | 0.02848 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287646.0 ave 287646 max 287646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287646 Ave neighs/atom = 35.955750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824619923862, Press = 24.6034488136564 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -26741.527 -26741.527 -27071.316 -27071.316 318.95994 318.95994 139502.21 139502.21 -1360.6997 -1360.6997 7000 -26746.666 -26746.666 -27095.285 -27095.285 337.17107 337.17107 139353.06 139353.06 20.110978 20.110978 Loop time of 9.33153 on 1 procs for 1000 steps with 8000 atoms Performance: 9.259 ns/day, 2.592 hours/ns, 107.164 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9859 | 8.9859 | 8.9859 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03933 | 0.03933 | 0.03933 | 0.0 | 0.42 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.27789 | 0.27789 | 0.27789 | 0.0 | 2.98 Other | | 0.02839 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287846.0 ave 287846 max 287846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287846 Ave neighs/atom = 35.980750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.310521869691, Press = -17.5733194632747 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -26746.666 -26746.666 -27095.285 -27095.285 337.17107 337.17107 139353.06 139353.06 20.110978 20.110978 8000 -26735.114 -26735.114 -27081.969 -27081.969 335.46548 335.46548 139279.5 139279.5 359.0624 359.0624 Loop time of 9.29848 on 1 procs for 1000 steps with 8000 atoms Performance: 9.292 ns/day, 2.583 hours/ns, 107.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9553 | 8.9553 | 8.9553 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 0.42 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27598 | 0.27598 | 0.27598 | 0.0 | 2.97 Other | | 0.02808 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287118.0 ave 287118 max 287118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287118 Ave neighs/atom = 35.889750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076252978275, Press = -3.04643910993672 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -26735.114 -26735.114 -27081.969 -27081.969 335.46548 335.46548 139279.5 139279.5 359.0624 359.0624 9000 -26749.23 -26749.23 -27079.352 -27079.352 319.28167 319.28167 139397.43 139397.43 -516.67038 -516.67038 Loop time of 9.69159 on 1 procs for 1000 steps with 8000 atoms Performance: 8.915 ns/day, 2.692 hours/ns, 103.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3359 | 9.3359 | 9.3359 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041057 | 0.041057 | 0.041057 | 0.0 | 0.42 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.28528 | 0.28528 | 0.28528 | 0.0 | 2.94 Other | | 0.02928 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287650.0 ave 287650 max 287650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287650 Ave neighs/atom = 35.956250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.123262722217, Press = -1.78017987035276 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -26749.23 -26749.23 -27079.352 -27079.352 319.28167 319.28167 139397.43 139397.43 -516.67038 -516.67038 10000 -26736.152 -26736.152 -27088.771 -27088.771 341.03982 341.03982 139274.65 139274.65 661.6801 661.6801 Loop time of 8.87053 on 1 procs for 1000 steps with 8000 atoms Performance: 9.740 ns/day, 2.464 hours/ns, 112.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.54 | 8.54 | 8.54 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037351 | 0.037351 | 0.037351 | 0.0 | 0.42 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.26668 | 0.26668 | 0.26668 | 0.0 | 3.01 Other | | 0.02642 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 287624.0 ave 287624 max 287624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 287624 Ave neighs/atom = 35.953000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196329410801, Press = -3.77730388365706 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -26736.152 -26736.152 -27088.771 -27088.771 341.03982 341.03982 139274.65 139274.65 661.6801 661.6801 11000 -26740.435 -26740.435 -27093.917 -27093.917 341.8742 341.8742 139277.01 139277.01 549.88766 549.88766 Loop time of 8.77481 on 1 procs for 1000 steps with 8000 atoms Performance: 9.846 ns/day, 2.437 hours/ns, 113.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4484 | 8.4484 | 8.4484 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036963 | 0.036963 | 0.036963 | 0.0 | 0.46 Output | 4.52e-05 | 4.52e-05 | 4.52e-05 | 0.0 | 0.00 Modify | 0.26432 | 0.26432 | 0.26432 | 0.0 | 3.28 Other | | 0.02666 | | | 0.33 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284632.0 ave 284632 max 284632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284632 Ave neighs/atom = 35.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.061707730977, Press = -1.10783062128769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -26913.841 -26913.841 -27169.784 -27169.784 247.53854 247.53854 139235.47 139235.47 -324.51424 -324.51424 12000 -26907.043 -26907.043 -27170.049 -27170.049 254.36965 254.36965 139100.4 139100.4 886.70037 886.70037 Loop time of 7.95519 on 1 procs for 1000 steps with 8000 atoms Performance: 10.861 ns/day, 2.210 hours/ns, 125.704 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.63 | 7.63 | 7.63 | 0.0 | 95.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036325 | 0.036325 | 0.036325 | 0.0 | 0.46 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.26273 | 0.26273 | 0.26273 | 0.0 | 3.30 Other | | 0.02608 | | | 0.33 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284664.0 ave 284664 max 284664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284664 Ave neighs/atom = 35.583000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.096305089216, Press = 0.695880605324517 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -26907.043 -26907.043 -27170.049 -27170.049 254.36965 254.36965 139100.4 139100.4 886.70037 886.70037 13000 -26909.374 -26909.374 -27172.026 -27172.026 254.02731 254.02731 139141.62 139141.62 493.7874 493.7874 Loop time of 7.3473 on 1 procs for 1000 steps with 8000 atoms Performance: 11.759 ns/day, 2.041 hours/ns, 136.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0405 | 7.0405 | 7.0405 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034769 | 0.034769 | 0.034769 | 0.0 | 0.47 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.24926 | 0.24926 | 0.24926 | 0.0 | 3.39 Other | | 0.02276 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284572.0 ave 284572 max 284572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284572 Ave neighs/atom = 35.571500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997035186117, Press = 2.45704479668226 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -26909.374 -26909.374 -27172.026 -27172.026 254.02731 254.02731 139141.62 139141.62 493.7874 493.7874 14000 -26909.167 -26909.167 -27170.267 -27170.267 252.52596 252.52596 139130.44 139130.44 636.37442 636.37442 Loop time of 7.24858 on 1 procs for 1000 steps with 8000 atoms Performance: 11.920 ns/day, 2.013 hours/ns, 137.958 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.945 | 6.945 | 6.945 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034468 | 0.034468 | 0.034468 | 0.0 | 0.48 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24719 | 0.24719 | 0.24719 | 0.0 | 3.41 Other | | 0.02186 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284830.0 ave 284830 max 284830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284830 Ave neighs/atom = 35.603750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028844998163, Press = 3.13624838984769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -26909.167 -26909.167 -27170.267 -27170.267 252.52596 252.52596 139130.44 139130.44 636.37442 636.37442 15000 -26913.511 -26913.511 -27170.36 -27170.36 248.4154 248.4154 139266.44 139266.44 -436.15564 -436.15564 Loop time of 7.25612 on 1 procs for 1000 steps with 8000 atoms Performance: 11.907 ns/day, 2.016 hours/ns, 137.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9526 | 6.9526 | 6.9526 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03445 | 0.03445 | 0.03445 | 0.0 | 0.47 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24713 | 0.24713 | 0.24713 | 0.0 | 3.41 Other | | 0.02192 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284668.0 ave 284668 max 284668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284668 Ave neighs/atom = 35.583500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.058679458272, Press = 1.27566635259833 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -26913.511 -26913.511 -27170.36 -27170.36 248.4154 248.4154 139266.44 139266.44 -436.15564 -436.15564 16000 -26907.563 -26907.563 -27165.059 -27165.059 249.04061 249.04061 139340.44 139340.44 -949.47839 -949.47839 Loop time of 7.26256 on 1 procs for 1000 steps with 8000 atoms Performance: 11.897 ns/day, 2.017 hours/ns, 137.692 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9576 | 6.9576 | 6.9576 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034771 | 0.034771 | 0.034771 | 0.0 | 0.48 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 3.41 Other | | 0.02232 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284394.0 ave 284394 max 284394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284394 Ave neighs/atom = 35.549250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.042245935387, Press = 1.0345157880575 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -26907.563 -26907.563 -27165.059 -27165.059 249.04061 249.04061 139340.44 139340.44 -949.47839 -949.47839 17000 -26914.837 -26914.837 -27173.29 -27173.29 249.96662 249.96662 139220.92 139220.92 -114.53734 -114.53734 Loop time of 7.24935 on 1 procs for 1000 steps with 8000 atoms Performance: 11.918 ns/day, 2.014 hours/ns, 137.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9448 | 6.9448 | 6.9448 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034867 | 0.034867 | 0.034867 | 0.0 | 0.48 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24757 | 0.24757 | 0.24757 | 0.0 | 3.42 Other | | 0.0221 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284338.0 ave 284338 max 284338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284338 Ave neighs/atom = 35.542250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.960844363435, Press = -1.42901694847931 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -26914.837 -26914.837 -27173.29 -27173.29 249.96662 249.96662 139220.92 139220.92 -114.53734 -114.53734 18000 -26915.676 -26915.676 -27169.48 -27169.48 245.46985 245.46985 139104.04 139104.04 702.60377 702.60377 Loop time of 7.24043 on 1 procs for 1000 steps with 8000 atoms Performance: 11.933 ns/day, 2.011 hours/ns, 138.113 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9367 | 6.9367 | 6.9367 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03457 | 0.03457 | 0.03457 | 0.0 | 0.48 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24718 | 0.24718 | 0.24718 | 0.0 | 3.41 Other | | 0.02195 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284548.0 ave 284548 max 284548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284548 Ave neighs/atom = 35.568500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921515806666, Press = -0.704482972273776 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -26915.676 -26915.676 -27169.48 -27169.48 245.46985 245.46985 139104.04 139104.04 702.60377 702.60377 19000 -26909.13 -26909.13 -27166.393 -27166.393 248.8155 248.8155 139169.75 139169.75 270.98975 270.98975 Loop time of 7.25727 on 1 procs for 1000 steps with 8000 atoms Performance: 11.905 ns/day, 2.016 hours/ns, 137.793 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9535 | 6.9535 | 6.9535 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034621 | 0.034621 | 0.034621 | 0.0 | 0.48 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24709 | 0.24709 | 0.24709 | 0.0 | 3.40 Other | | 0.02204 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285110.0 ave 285110 max 285110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285110 Ave neighs/atom = 35.638750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910279226085, Press = 1.67776268162844 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -26909.13 -26909.13 -27166.393 -27166.393 248.8155 248.8155 139169.75 139169.75 270.98975 270.98975 20000 -26908.91 -26908.91 -27173.237 -27173.237 255.6469 255.6469 139240.6 139240.6 -215.84053 -215.84053 Loop time of 7.2647 on 1 procs for 1000 steps with 8000 atoms Performance: 11.893 ns/day, 2.018 hours/ns, 137.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9613 | 6.9613 | 6.9613 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03442 | 0.03442 | 0.03442 | 0.0 | 0.47 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.24703 | 0.24703 | 0.24703 | 0.0 | 3.40 Other | | 0.02188 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285098.0 ave 285098 max 285098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285098 Ave neighs/atom = 35.637250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891469518503, Press = 1.59091964962278 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -26908.91 -26908.91 -27173.237 -27173.237 255.6469 255.6469 139240.6 139240.6 -215.84053 -215.84053 21000 -26906.143 -26906.143 -27177.415 -27177.415 262.36493 262.36493 139199.57 139199.57 266.4298 266.4298 Loop time of 7.25036 on 1 procs for 1000 steps with 8000 atoms Performance: 11.917 ns/day, 2.014 hours/ns, 137.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9472 | 6.9472 | 6.9472 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034455 | 0.034455 | 0.034455 | 0.0 | 0.48 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24677 | 0.24677 | 0.24677 | 0.0 | 3.40 Other | | 0.02188 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284374.0 ave 284374 max 284374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284374 Ave neighs/atom = 35.546750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885023272422, Press = 1.14900225028024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -26906.143 -26906.143 -27177.415 -27177.415 262.36493 262.36493 139199.57 139199.57 266.4298 266.4298 22000 -26912.933 -26912.933 -27177.191 -27177.191 255.58135 255.58135 139187.78 139187.78 199.80917 199.80917 Loop time of 7.25428 on 1 procs for 1000 steps with 8000 atoms Performance: 11.910 ns/day, 2.015 hours/ns, 137.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9507 | 6.9507 | 6.9507 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034419 | 0.034419 | 0.034419 | 0.0 | 0.47 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24735 | 0.24735 | 0.24735 | 0.0 | 3.41 Other | | 0.02182 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284026.0 ave 284026 max 284026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284026 Ave neighs/atom = 35.503250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.864292085641, Press = 2.11005668570941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -26912.933 -26912.933 -27177.191 -27177.191 255.58135 255.58135 139187.78 139187.78 199.80917 199.80917 23000 -26906.524 -26906.524 -27169.887 -27169.887 254.71517 254.71517 139377.27 139377.27 -1112.4768 -1112.4768 Loop time of 7.26297 on 1 procs for 1000 steps with 8000 atoms Performance: 11.896 ns/day, 2.017 hours/ns, 137.685 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9586 | 6.9586 | 6.9586 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034577 | 0.034577 | 0.034577 | 0.0 | 0.48 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.2478 | 0.2478 | 0.2478 | 0.0 | 3.41 Other | | 0.022 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284278.0 ave 284278 max 284278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284278 Ave neighs/atom = 35.534750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.863496465378, Press = 1.40508088034 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -26906.524 -26906.524 -27169.887 -27169.887 254.71517 254.71517 139377.27 139377.27 -1112.4768 -1112.4768 24000 -26903.673 -26903.673 -27166.57 -27166.57 254.26367 254.26367 139310.93 139310.93 -659.60173 -659.60173 Loop time of 7.25876 on 1 procs for 1000 steps with 8000 atoms Performance: 11.903 ns/day, 2.016 hours/ns, 137.765 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9542 | 6.9542 | 6.9542 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034501 | 0.034501 | 0.034501 | 0.0 | 0.48 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24801 | 0.24801 | 0.24801 | 0.0 | 3.42 Other | | 0.02204 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283866.0 ave 283866 max 283866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283866 Ave neighs/atom = 35.483250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881433693257, Press = 0.544227385160633 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -26903.673 -26903.673 -27166.57 -27166.57 254.26367 254.26367 139310.93 139310.93 -659.60173 -659.60173 25000 -26911.461 -26911.461 -27173.806 -27173.806 253.7302 253.7302 139221.77 139221.77 -12.883739 -12.883739 Loop time of 7.25903 on 1 procs for 1000 steps with 8000 atoms Performance: 11.902 ns/day, 2.016 hours/ns, 137.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9555 | 6.9555 | 6.9555 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034478 | 0.034478 | 0.034478 | 0.0 | 0.47 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.24705 | 0.24705 | 0.24705 | 0.0 | 3.40 Other | | 0.022 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284522.0 ave 284522 max 284522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284522 Ave neighs/atom = 35.565250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.884841397962, Press = 0.593090849884252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -26911.461 -26911.461 -27173.806 -27173.806 253.7302 253.7302 139221.77 139221.77 -12.883739 -12.883739 26000 -26907.014 -26907.014 -27172.744 -27172.744 257.00384 257.00384 139222.29 139222.29 -37.953677 -37.953677 Loop time of 7.24811 on 1 procs for 1000 steps with 8000 atoms Performance: 11.920 ns/day, 2.013 hours/ns, 137.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9447 | 6.9447 | 6.9447 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0344 | 0.0344 | 0.0344 | 0.0 | 0.47 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24707 | 0.24707 | 0.24707 | 0.0 | 3.41 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284184.0 ave 284184 max 284184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284184 Ave neighs/atom = 35.523000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.872112804727, Press = -0.297230318252807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -26907.014 -26907.014 -27172.744 -27172.744 257.00384 257.00384 139222.29 139222.29 -37.953677 -37.953677 27000 -26912.912 -26912.912 -27171.367 -27171.367 249.96785 249.96785 139133.11 139133.11 571.10463 571.10463 Loop time of 7.24829 on 1 procs for 1000 steps with 8000 atoms Performance: 11.920 ns/day, 2.013 hours/ns, 137.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9442 | 6.9442 | 6.9442 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034605 | 0.034605 | 0.034605 | 0.0 | 0.48 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24751 | 0.24751 | 0.24751 | 0.0 | 3.41 Other | | 0.02194 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284312.0 ave 284312 max 284312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284312 Ave neighs/atom = 35.539000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.838926001972, Press = 0.498696214042375 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -26912.912 -26912.912 -27171.367 -27171.367 249.96785 249.96785 139133.11 139133.11 571.10463 571.10463 28000 -26908.647 -26908.647 -27172.247 -27172.247 254.94437 254.94437 139134.63 139134.63 617.82081 617.82081 Loop time of 7.2488 on 1 procs for 1000 steps with 8000 atoms Performance: 11.919 ns/day, 2.014 hours/ns, 137.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9457 | 6.9457 | 6.9457 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 0.47 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24681 | 0.24681 | 0.24681 | 0.0 | 3.40 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284730.0 ave 284730 max 284730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284730 Ave neighs/atom = 35.591250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855519281383, Press = 2.21239021147827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -26908.647 -26908.647 -27172.247 -27172.247 254.94437 254.94437 139134.63 139134.63 617.82081 617.82081 29000 -26908.797 -26908.797 -27170.075 -27170.075 252.69919 252.69919 139269.84 139269.84 -444.33591 -444.33591 Loop time of 7.23758 on 1 procs for 1000 steps with 8000 atoms Performance: 11.938 ns/day, 2.010 hours/ns, 138.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9339 | 6.9339 | 6.9339 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034511 | 0.034511 | 0.034511 | 0.0 | 0.48 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24715 | 0.24715 | 0.24715 | 0.0 | 3.41 Other | | 0.02193 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284514.0 ave 284514 max 284514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284514 Ave neighs/atom = 35.564250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846636974273, Press = 1.14347491799688 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -26908.797 -26908.797 -27170.075 -27170.075 252.69919 252.69919 139269.84 139269.84 -444.33591 -444.33591 30000 -26909.335 -26909.335 -27172.871 -27172.871 254.88186 254.88186 139246.03 139246.03 -182.38015 -182.38015 Loop time of 7.25101 on 1 procs for 1000 steps with 8000 atoms Performance: 11.916 ns/day, 2.014 hours/ns, 137.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9472 | 6.9472 | 6.9472 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034691 | 0.034691 | 0.034691 | 0.0 | 0.48 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.24713 | 0.24713 | 0.24713 | 0.0 | 3.41 Other | | 0.022 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284508.0 ave 284508 max 284508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284508 Ave neighs/atom = 35.563500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840965536685, Press = 0.329748517699648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -26909.335 -26909.335 -27172.871 -27172.871 254.88186 254.88186 139246.03 139246.03 -182.38015 -182.38015 31000 -26908.497 -26908.497 -27171.118 -27171.118 253.99729 253.99729 139273.19 139273.19 -393.55216 -393.55216 Loop time of 7.25486 on 1 procs for 1000 steps with 8000 atoms Performance: 11.909 ns/day, 2.015 hours/ns, 137.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9511 | 6.9511 | 6.9511 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034661 | 0.034661 | 0.034661 | 0.0 | 0.48 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24712 | 0.24712 | 0.24712 | 0.0 | 3.41 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284270.0 ave 284270 max 284270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284270 Ave neighs/atom = 35.533750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836646240733, Press = 0.545670201987921 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -26908.497 -26908.497 -27171.118 -27171.118 253.99729 253.99729 139273.19 139273.19 -393.55216 -393.55216 32000 -26910.406 -26910.406 -27170.165 -27170.165 251.22983 251.22983 139278.3 139278.3 -533.26824 -533.26824 Loop time of 7.24538 on 1 procs for 1000 steps with 8000 atoms Performance: 11.925 ns/day, 2.013 hours/ns, 138.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.942 | 6.942 | 6.942 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034481 | 0.034481 | 0.034481 | 0.0 | 0.48 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 3.41 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284254.0 ave 284254 max 284254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284254 Ave neighs/atom = 35.531750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.825321578413, Press = 0.0400300036035583 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -26910.406 -26910.406 -27170.165 -27170.165 251.22983 251.22983 139278.3 139278.3 -533.26824 -533.26824 33000 -26905.382 -26905.382 -27171.072 -27171.072 256.9654 256.9654 139114.58 139114.58 748.66961 748.66961 Loop time of 7.24361 on 1 procs for 1000 steps with 8000 atoms Performance: 11.928 ns/day, 2.012 hours/ns, 138.053 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9406 | 6.9406 | 6.9406 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034445 | 0.034445 | 0.034445 | 0.0 | 0.48 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24672 | 0.24672 | 0.24672 | 0.0 | 3.41 Other | | 0.02184 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284488.0 ave 284488 max 284488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284488 Ave neighs/atom = 35.561000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.828754354162, Press = -0.220610726253414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -26905.382 -26905.382 -27171.072 -27171.072 256.9654 256.9654 139114.58 139114.58 748.66961 748.66961 34000 -26909.627 -26909.627 -27172.162 -27172.162 253.91388 253.91388 139091.23 139091.23 900.51875 900.51875 Loop time of 7.24396 on 1 procs for 1000 steps with 8000 atoms Performance: 11.927 ns/day, 2.012 hours/ns, 138.046 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9395 | 6.9395 | 6.9395 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 0.48 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24786 | 0.24786 | 0.24786 | 0.0 | 3.42 Other | | 0.02194 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284788.0 ave 284788 max 284788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284788 Ave neighs/atom = 35.598500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846125852124, Press = 0.731444445299015 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -26909.627 -26909.627 -27172.162 -27172.162 253.91388 253.91388 139091.23 139091.23 900.51875 900.51875 35000 -26908.271 -26908.271 -27169.448 -27169.448 252.60044 252.60044 139167.85 139167.85 332.22956 332.22956 Loop time of 7.25736 on 1 procs for 1000 steps with 8000 atoms Performance: 11.905 ns/day, 2.016 hours/ns, 137.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9528 | 6.9528 | 6.9528 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034681 | 0.034681 | 0.034681 | 0.0 | 0.48 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24787 | 0.24787 | 0.24787 | 0.0 | 3.42 Other | | 0.02196 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284768.0 ave 284768 max 284768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284768 Ave neighs/atom = 35.596000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.836993132595, Press = 0.653253708995622 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -26908.271 -26908.271 -27169.448 -27169.448 252.60044 252.60044 139167.85 139167.85 332.22956 332.22956 36000 -26906.087 -26906.087 -27170.382 -27170.382 255.61606 255.61606 139216.2 139216.2 44.387739 44.387739 Loop time of 7.23817 on 1 procs for 1000 steps with 8000 atoms Performance: 11.937 ns/day, 2.011 hours/ns, 138.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9342 | 6.9342 | 6.9342 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034519 | 0.034519 | 0.034519 | 0.0 | 0.48 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.24761 | 0.24761 | 0.24761 | 0.0 | 3.42 Other | | 0.02185 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284762.0 ave 284762 max 284762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284762 Ave neighs/atom = 35.595250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817160025416, Press = 0.881992202203213 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -26906.087 -26906.087 -27170.382 -27170.382 255.61606 255.61606 139216.2 139216.2 44.387739 44.387739 37000 -26911.782 -26911.782 -27172.342 -27172.342 252.00353 252.00353 139231.72 139231.72 -106.36834 -106.36834 Loop time of 7.25498 on 1 procs for 1000 steps with 8000 atoms Performance: 11.909 ns/day, 2.015 hours/ns, 137.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9517 | 6.9517 | 6.9517 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 0.47 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.24696 | 0.24696 | 0.24696 | 0.0 | 3.40 Other | | 0.02189 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284596.0 ave 284596 max 284596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284596 Ave neighs/atom = 35.574500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.855933253619, Press = 0.756680712586468 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -26911.782 -26911.782 -27172.342 -27172.342 252.00353 252.00353 139231.72 139231.72 -106.36834 -106.36834 38000 -26906.245 -26906.245 -27169.16 -27169.16 254.28166 254.28166 139326.46 139326.46 -750.48009 -750.48009 Loop time of 7.26243 on 1 procs for 1000 steps with 8000 atoms Performance: 11.897 ns/day, 2.017 hours/ns, 137.695 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9587 | 6.9587 | 6.9587 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03446 | 0.03446 | 0.03446 | 0.0 | 0.47 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24728 | 0.24728 | 0.24728 | 0.0 | 3.40 Other | | 0.02198 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284478.0 ave 284478 max 284478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284478 Ave neighs/atom = 35.559750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889882180382, Press = 0.101165142937249 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -26906.245 -26906.245 -27169.16 -27169.16 254.28166 254.28166 139326.46 139326.46 -750.48009 -750.48009 39000 -26909.75 -26909.75 -27171.563 -27171.563 253.2159 253.2159 139263.26 139263.26 -385.97607 -385.97607 Loop time of 7.25974 on 1 procs for 1000 steps with 8000 atoms Performance: 11.901 ns/day, 2.017 hours/ns, 137.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9554 | 6.9554 | 6.9554 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034465 | 0.034465 | 0.034465 | 0.0 | 0.47 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24793 | 0.24793 | 0.24793 | 0.0 | 3.42 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284108.0 ave 284108 max 284108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284108 Ave neighs/atom = 35.513500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.926178129874, Press = -0.597496074569809 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -26909.75 -26909.75 -27171.563 -27171.563 253.2159 253.2159 139263.26 139263.26 -385.97607 -385.97607 40000 -26913.954 -26913.954 -27168.073 -27168.073 245.7747 245.7747 139070.71 139070.71 969.64801 969.64801 Loop time of 7.25411 on 1 procs for 1000 steps with 8000 atoms Performance: 11.910 ns/day, 2.015 hours/ns, 137.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9495 | 6.9495 | 6.9495 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034654 | 0.034654 | 0.034654 | 0.0 | 0.48 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24798 | 0.24798 | 0.24798 | 0.0 | 3.42 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284420.0 ave 284420 max 284420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284420 Ave neighs/atom = 35.552500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.931874000474, Press = 0.0721946224109474 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -26913.954 -26913.954 -27168.073 -27168.073 245.7747 245.7747 139070.71 139070.71 969.64801 969.64801 41000 -26908.75 -26908.75 -27169.506 -27169.506 252.19328 252.19328 139113.69 139113.69 655.91232 655.91232 Loop time of 7.25431 on 1 procs for 1000 steps with 8000 atoms Performance: 11.910 ns/day, 2.015 hours/ns, 137.849 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9505 | 6.9505 | 6.9505 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034544 | 0.034544 | 0.034544 | 0.0 | 0.48 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24738 | 0.24738 | 0.24738 | 0.0 | 3.41 Other | | 0.0219 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285330.0 ave 285330 max 285330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285330 Ave neighs/atom = 35.666250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912566240341, Press = 0.519873464421742 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -26908.75 -26908.75 -27169.506 -27169.506 252.19328 252.19328 139113.69 139113.69 655.91232 655.91232 42000 -26915.84 -26915.84 -27174.81 -27174.81 250.46657 250.46657 139158.18 139158.18 390.67233 390.67233 Loop time of 7.24096 on 1 procs for 1000 steps with 8000 atoms Performance: 11.932 ns/day, 2.011 hours/ns, 138.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9374 | 6.9374 | 6.9374 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034398 | 0.034398 | 0.034398 | 0.0 | 0.48 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.24714 | 0.24714 | 0.24714 | 0.0 | 3.41 Other | | 0.02199 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 285042.0 ave 285042 max 285042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285042 Ave neighs/atom = 35.630250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.898780254686, Press = 0.628470896365638 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -26915.84 -26915.84 -27174.81 -27174.81 250.46657 250.46657 139158.18 139158.18 390.67233 390.67233 43000 -26910.377 -26910.377 -27168.458 -27168.458 249.60634 249.60634 139219.24 139219.24 -73.067328 -73.067328 Loop time of 7.26698 on 1 procs for 1000 steps with 8000 atoms Performance: 11.889 ns/day, 2.019 hours/ns, 137.609 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.963 | 6.963 | 6.963 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03449 | 0.03449 | 0.03449 | 0.0 | 0.47 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.24746 | 0.24746 | 0.24746 | 0.0 | 3.41 Other | | 0.02195 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284456.0 ave 284456 max 284456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284456 Ave neighs/atom = 35.557000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900021186328, Press = 0.608813541390743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -26910.377 -26910.377 -27168.458 -27168.458 249.60634 249.60634 139219.24 139219.24 -73.067328 -73.067328 44000 -26907.658 -26907.658 -27165.85 -27165.85 249.71418 249.71418 139312.09 139312.09 -711.15787 -711.15787 Loop time of 7.24847 on 1 procs for 1000 steps with 8000 atoms Performance: 11.920 ns/day, 2.013 hours/ns, 137.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9452 | 6.9452 | 6.9452 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034459 | 0.034459 | 0.034459 | 0.0 | 0.48 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.24693 | 0.24693 | 0.24693 | 0.0 | 3.41 Other | | 0.02181 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284864.0 ave 284864 max 284864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284864 Ave neighs/atom = 35.608000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900646887287, Press = 0.60581430509758 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -26907.658 -26907.658 -27165.85 -27165.85 249.71418 249.71418 139312.09 139312.09 -711.15787 -711.15787 45000 -26913.552 -26913.552 -27171.957 -27171.957 249.92054 249.92054 139332.44 139332.44 -874.60194 -874.60194 Loop time of 7.23151 on 1 procs for 1000 steps with 8000 atoms Performance: 11.948 ns/day, 2.009 hours/ns, 138.284 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9269 | 6.9269 | 6.9269 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034728 | 0.034728 | 0.034728 | 0.0 | 0.48 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.248 | 0.248 | 0.248 | 0.0 | 3.43 Other | | 0.02182 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284476.0 ave 284476 max 284476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284476 Ave neighs/atom = 35.559500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.899135264084, Press = -0.191416680381709 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -26913.552 -26913.552 -27171.957 -27171.957 249.92054 249.92054 139332.44 139332.44 -874.60194 -874.60194 46000 -26903.659 -26903.659 -27168.275 -27168.275 255.92656 255.92656 139152.54 139152.54 533.71978 533.71978 Loop time of 7.25854 on 1 procs for 1000 steps with 8000 atoms Performance: 11.903 ns/day, 2.016 hours/ns, 137.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9549 | 6.9549 | 6.9549 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034431 | 0.034431 | 0.034431 | 0.0 | 0.47 Output | 5.96e-05 | 5.96e-05 | 5.96e-05 | 0.0 | 0.00 Modify | 0.24714 | 0.24714 | 0.24714 | 0.0 | 3.40 Other | | 0.02204 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284094.0 ave 284094 max 284094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284094 Ave neighs/atom = 35.511750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911528710103, Press = -0.0391543168644516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -26903.659 -26903.659 -27168.275 -27168.275 255.92656 255.92656 139152.54 139152.54 533.71978 533.71978 47000 -26906.875 -26906.875 -27171.558 -27171.558 255.99179 255.99179 139170.89 139170.89 349.86782 349.86782 Loop time of 7.26887 on 1 procs for 1000 steps with 8000 atoms Performance: 11.886 ns/day, 2.019 hours/ns, 137.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9652 | 6.9652 | 6.9652 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034447 | 0.034447 | 0.034447 | 0.0 | 0.47 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24728 | 0.24728 | 0.24728 | 0.0 | 3.40 Other | | 0.02194 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284782.0 ave 284782 max 284782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284782 Ave neighs/atom = 35.597750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.910729335597, Press = 0.500146402252882 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -26906.875 -26906.875 -27171.558 -27171.558 255.99179 255.99179 139170.89 139170.89 349.86782 349.86782 48000 -26909.969 -26909.969 -27167.909 -27167.909 249.46938 249.46938 139228.82 139228.82 -145.93729 -145.93729 Loop time of 7.23788 on 1 procs for 1000 steps with 8000 atoms Performance: 11.937 ns/day, 2.011 hours/ns, 138.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9338 | 6.9338 | 6.9338 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034513 | 0.034513 | 0.034513 | 0.0 | 0.48 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.2476 | 0.2476 | 0.2476 | 0.0 | 3.42 Other | | 0.02192 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284610.0 ave 284610 max 284610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284610 Ave neighs/atom = 35.576250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922225342615, Press = 0.574562059235028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -26909.969 -26909.969 -27167.909 -27167.909 249.46938 249.46938 139228.82 139228.82 -145.93729 -145.93729 49000 -26907.368 -26907.368 -27170.292 -27170.292 254.29019 254.29019 139150.18 139150.18 500.36238 500.36238 Loop time of 7.22397 on 1 procs for 1000 steps with 8000 atoms Performance: 11.960 ns/day, 2.007 hours/ns, 138.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9197 | 6.9197 | 6.9197 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034617 | 0.034617 | 0.034617 | 0.0 | 0.48 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24759 | 0.24759 | 0.24759 | 0.0 | 3.43 Other | | 0.02205 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284694.0 ave 284694 max 284694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284694 Ave neighs/atom = 35.586750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92293398162, Press = 0.69478886870352 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -26907.368 -26907.368 -27170.292 -27170.292 254.29019 254.29019 139150.18 139150.18 500.36238 500.36238 50000 -26911.476 -26911.476 -27171.705 -27171.705 251.68429 251.68429 139306.86 139306.86 -676.15482 -676.15482 Loop time of 7.24233 on 1 procs for 1000 steps with 8000 atoms Performance: 11.930 ns/day, 2.012 hours/ns, 138.077 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9381 | 6.9381 | 6.9381 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034558 | 0.034558 | 0.034558 | 0.0 | 0.48 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.24754 | 0.24754 | 0.24754 | 0.0 | 3.42 Other | | 0.02212 | | | 0.31 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284736.0 ave 284736 max 284736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284736 Ave neighs/atom = 35.592000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.947243908344, Press = 0.89375153629555 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -26911.476 -26911.476 -27171.705 -27171.705 251.68429 251.68429 139306.86 139306.86 -676.15482 -676.15482 51000 -26904.825 -26904.825 -27167.391 -27167.391 253.94445 253.94445 139345.46 139345.46 -843.78222 -843.78222 Loop time of 7.24958 on 1 procs for 1000 steps with 8000 atoms Performance: 11.918 ns/day, 2.014 hours/ns, 137.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9446 | 6.9446 | 6.9446 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03449 | 0.03449 | 0.03449 | 0.0 | 0.48 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24841 | 0.24841 | 0.24841 | 0.0 | 3.43 Other | | 0.02201 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284036.0 ave 284036 max 284036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284036 Ave neighs/atom = 35.504500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968339545705, Press = 0.402807938380104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -26904.825 -26904.825 -27167.391 -27167.391 253.94445 253.94445 139345.46 139345.46 -843.78222 -843.78222 52000 -26909.353 -26909.353 -27173.491 -27173.491 255.46454 255.46454 139274.84 139274.84 -403.03409 -403.03409 Loop time of 7.23575 on 1 procs for 1000 steps with 8000 atoms Performance: 11.941 ns/day, 2.010 hours/ns, 138.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9319 | 6.9319 | 6.9319 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034515 | 0.034515 | 0.034515 | 0.0 | 0.48 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.24735 | 0.24735 | 0.24735 | 0.0 | 3.42 Other | | 0.02195 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284192.0 ave 284192 max 284192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284192 Ave neighs/atom = 35.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968270760729, Press = 0.200906890073957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.5554692 ghost atom cutoff = 5.5554692 binsize = 2.7777346, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5554691701 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -26909.353 -26909.353 -27173.491 -27173.491 255.46454 255.46454 139274.84 139274.84 -403.03409 -403.03409 53000 -26915.25 -26915.25 -27172.804 -27172.804 249.09635 249.09635 139235.59 139235.59 -172.31611 -172.31611 Loop time of 7.21385 on 1 procs for 1000 steps with 8000 atoms Performance: 11.977 ns/day, 2.004 hours/ns, 138.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9106 | 6.9106 | 6.9106 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034541 | 0.034541 | 0.034541 | 0.0 | 0.48 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24684 | 0.24684 | 0.24684 | 0.0 | 3.42 Other | | 0.0218 | | | 0.30 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725.00 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284036.0 ave 284036 max 284036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284036 Ave neighs/atom = 35.504500 Neighbor list builds = 0 Dangerous builds = 0 139214.400253583 LAMMPS calculation completed