LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.567 3.567 3.567 Created orthogonal box = (0 0 0) to (35.67 35.67 35.67) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.67 35.67 35.67) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45384.6847579196 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_075279800195_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 11.89 | 11.89 | 11.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58677.576 -58677.576 -58960 -58960 273.15 273.15 45384.685 45384.685 6646.7992 6646.7992 1000 -58362.254 -58362.254 -58652.054 -58652.054 280.28406 280.28406 45711.398 45711.398 3171.505 3171.505 Loop time of 99.3734 on 1 procs for 1000 steps with 8000 atoms Performance: 0.869 ns/day, 27.604 hours/ns, 10.063 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 | 99.026 | 99.026 | 99.026 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052699 | 0.052699 | 0.052699 | 0.0 | 0.05 Output | 0.00018405 | 0.00018405 | 0.00018405 | 0.0 | 0.00 Modify | 0.25506 | 0.25506 | 0.25506 | 0.0 | 0.26 Other | | 0.03986 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.52e+06 ave 1.52e+06 max 1.52e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1520000 Ave neighs/atom = 190 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58362.254 -58362.254 -58652.054 -58652.054 280.28406 280.28406 45711.398 45711.398 3171.505 3171.505 2000 -58392.712 -58392.712 -58673.864 -58673.864 271.91952 271.91952 45719.704 45719.704 348.31825 348.31825 Loop time of 121.201 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.667 hours/ns, 8.251 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.87 | 120.87 | 120.87 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050275 | 0.050275 | 0.050275 | 0.0 | 0.04 Output | 0.00010677 | 0.00010677 | 0.00010677 | 0.0 | 0.00 Modify | 0.24649 | 0.24649 | 0.24649 | 0.0 | 0.20 Other | | 0.02955 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519812 Ave neighs/atom = 189.9765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58392.712 -58392.712 -58673.864 -58673.864 271.91952 271.91952 45719.704 45719.704 348.31825 348.31825 3000 -58378.218 -58378.218 -58663.883 -58663.883 276.28459 276.28459 45736.591 45736.591 -277.69908 -277.69908 Loop time of 121.249 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.680 hours/ns, 8.248 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.92 | 120.92 | 120.92 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050556 | 0.050556 | 0.050556 | 0.0 | 0.04 Output | 0.00010608 | 0.00010608 | 0.00010608 | 0.0 | 0.00 Modify | 0.24615 | 0.24615 | 0.24615 | 0.0 | 0.20 Other | | 0.02937 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519828 Ave neighs/atom = 189.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58421.334 -58421.334 -58684.113 -58684.113 254.1507 254.1507 45698.554 45698.554 957.71493 957.71493 4000 -58426.282 -58426.282 -58686.015 -58686.015 251.20367 251.20367 45716.024 45716.024 -903.40141 -903.40141 Loop time of 121.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.678 hours/ns, 8.248 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.91 | 120.91 | 120.91 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052203 | 0.052203 | 0.052203 | 0.0 | 0.04 Output | 0.00011503 | 0.00011503 | 0.00011503 | 0.0 | 0.00 Modify | 0.24991 | 0.24991 | 0.24991 | 0.0 | 0.21 Other | | 0.03007 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519816 Ave neighs/atom = 189.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58426.282 -58426.282 -58686.015 -58686.015 251.20367 251.20367 45716.024 45716.024 -903.40141 -903.40141 5000 -58427.684 -58427.684 -58689.553 -58689.553 253.26968 253.26968 45699.734 45699.734 466.75772 466.75772 Loop time of 121.333 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.704 hours/ns, 8.242 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121 | 121 | 121 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052122 | 0.052122 | 0.052122 | 0.0 | 0.04 Output | 9.063e-05 | 9.063e-05 | 9.063e-05 | 0.0 | 0.00 Modify | 0.25103 | 0.25103 | 0.25103 | 0.0 | 0.21 Other | | 0.03012 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.503001162388, Press = -445.446331684378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58427.684 -58427.684 -58689.553 -58689.553 253.26968 253.26968 45699.734 45699.734 466.75772 466.75772 6000 -58421.775 -58421.775 -58685.397 -58685.397 254.96498 254.96498 45690.764 45690.764 1645.1379 1645.1379 Loop time of 121.433 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.731 hours/ns, 8.235 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.09 | 121.09 | 121.09 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051946 | 0.051946 | 0.051946 | 0.0 | 0.04 Output | 9.3976e-05 | 9.3976e-05 | 9.3976e-05 | 0.0 | 0.00 Modify | 0.25863 | 0.25863 | 0.25863 | 0.0 | 0.21 Other | | 0.02997 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519862 Ave neighs/atom = 189.98275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859967534198, Press = 36.8091678268736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.15 | 12.15 | 12.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58421.775 -58421.775 -58685.397 -58685.397 254.96498 254.96498 45690.764 45690.764 1645.1379 1645.1379 7000 -58430.023 -58430.023 -58687.635 -58687.635 249.15298 249.15298 45746.084 45746.084 -4074.0202 -4074.0202 Loop time of 121.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.717 hours/ns, 8.239 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.04 | 121.04 | 121.04 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051878 | 0.051878 | 0.051878 | 0.0 | 0.04 Output | 9.1562e-05 | 9.1562e-05 | 9.1562e-05 | 0.0 | 0.00 Modify | 0.25867 | 0.25867 | 0.25867 | 0.0 | 0.21 Other | | 0.03002 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519834 Ave neighs/atom = 189.97925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07371294107, Press = -18.8403177693937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58430.023 -58430.023 -58687.635 -58687.635 249.15298 249.15298 45746.084 45746.084 -4074.0202 -4074.0202 8000 -58421.355 -58421.355 -58685.051 -58685.051 255.03768 255.03768 45684.422 45684.422 2298.1273 2298.1273 Loop time of 121.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.727 hours/ns, 8.236 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.08 | 121.08 | 121.08 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051646 | 0.051646 | 0.051646 | 0.0 | 0.04 Output | 9.1432e-05 | 9.1432e-05 | 9.1432e-05 | 0.0 | 0.00 Modify | 0.25839 | 0.25839 | 0.25839 | 0.0 | 0.21 Other | | 0.02988 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519786 Ave neighs/atom = 189.97325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104581901073, Press = -15.3080665029271 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58421.355 -58421.355 -58685.051 -58685.051 255.03768 255.03768 45684.422 45684.422 2298.1273 2298.1273 9000 -58428.706 -58428.706 -58687.231 -58687.231 250.03612 250.03612 45705.95 45705.95 -108.86239 -108.86239 Loop time of 122.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.008 hours/ns, 8.168 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.09 | 122.09 | 122.09 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051759 | 0.051759 | 0.051759 | 0.0 | 0.04 Output | 9.1051e-05 | 9.1051e-05 | 9.1051e-05 | 0.0 | 0.00 Modify | 0.25861 | 0.25861 | 0.25861 | 0.0 | 0.21 Other | | 0.03002 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519862 Ave neighs/atom = 189.98275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069275662885, Press = 4.73862351090316 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58428.706 -58428.706 -58687.231 -58687.231 250.03612 250.03612 45705.95 45705.95 -108.86239 -108.86239 10000 -58425.439 -58425.439 -58689.483 -58689.483 255.37419 255.37419 45713.202 45713.202 -809.85489 -809.85489 Loop time of 122.462 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.017 hours/ns, 8.166 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.12 | 122.12 | 122.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051842 | 0.051842 | 0.051842 | 0.0 | 0.04 Output | 9.1001e-05 | 9.1001e-05 | 9.1001e-05 | 0.0 | 0.00 Modify | 0.25845 | 0.25845 | 0.25845 | 0.0 | 0.21 Other | | 0.03009 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519826 Ave neighs/atom = 189.97825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138254987679, Press = -7.47251829944788 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58425.439 -58425.439 -58689.483 -58689.483 255.37419 255.37419 45713.202 45713.202 -809.85489 -809.85489 11000 -58421.027 -58421.027 -58685.378 -58685.378 255.67129 255.67129 45692.659 45692.659 1495.5634 1495.5634 Loop time of 122.592 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.053 hours/ns, 8.157 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.25 | 122.25 | 122.25 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05151 | 0.05151 | 0.05151 | 0.0 | 0.04 Output | 9.3977e-05 | 9.3977e-05 | 9.3977e-05 | 0.0 | 0.00 Modify | 0.25932 | 0.25932 | 0.25932 | 0.0 | 0.21 Other | | 0.03005 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51986e+06 ave 1.51986e+06 max 1.51986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519856 Ave neighs/atom = 189.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.104676275364, Press = -0.642676815968918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58421.027 -58421.027 -58685.378 -58685.378 255.67129 255.67129 45692.659 45692.659 1495.5634 1495.5634 12000 -58426.615 -58426.615 -58684.593 -58684.593 249.5066 249.5066 45744.46 45744.46 -3575.3945 -3575.3945 Loop time of 122.321 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.978 hours/ns, 8.175 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.98 | 121.98 | 121.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051698 | 0.051698 | 0.051698 | 0.0 | 0.04 Output | 9.4107e-05 | 9.4107e-05 | 9.4107e-05 | 0.0 | 0.00 Modify | 0.25885 | 0.25885 | 0.25885 | 0.0 | 0.21 Other | | 0.03003 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51988e+06 ave 1.51988e+06 max 1.51988e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519882 Ave neighs/atom = 189.98525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.254275413067, Press = 6.36095412982456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58426.615 -58426.615 -58684.593 -58684.593 249.5066 249.5066 45744.46 45744.46 -3575.3945 -3575.3945 13000 -58420.297 -58420.297 -58682.867 -58682.867 253.9487 253.9487 45709.19 45709.19 104.24798 104.24798 Loop time of 122.304 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.973 hours/ns, 8.176 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.96 | 121.96 | 121.96 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051662 | 0.051662 | 0.051662 | 0.0 | 0.04 Output | 9.3796e-05 | 9.3796e-05 | 9.3796e-05 | 0.0 | 0.00 Modify | 0.25888 | 0.25888 | 0.25888 | 0.0 | 0.21 Other | | 0.02996 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 189.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.32724162401, Press = -13.4566770364421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58420.297 -58420.297 -58682.867 -58682.867 253.9487 253.9487 45709.19 45709.19 104.24798 104.24798 14000 -58429.409 -58429.409 -58690.067 -58690.067 252.09834 252.09834 45684.652 45684.652 1678.9413 1678.9413 Loop time of 122.318 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.977 hours/ns, 8.175 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.98 | 121.98 | 121.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051717 | 0.051717 | 0.051717 | 0.0 | 0.04 Output | 9.2133e-05 | 9.2133e-05 | 9.2133e-05 | 0.0 | 0.00 Modify | 0.25896 | 0.25896 | 0.25896 | 0.0 | 0.21 Other | | 0.02996 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 189.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.336091517377, Press = 2.56325071353095 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58429.409 -58429.409 -58690.067 -58690.067 252.09834 252.09834 45684.652 45684.652 1678.9413 1678.9413 15000 -58423.308 -58423.308 -58685.9 -58685.9 253.96954 253.96954 45725.438 45725.438 -1664.2691 -1664.2691 Loop time of 122.739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.094 hours/ns, 8.147 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.4 | 122.4 | 122.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051651 | 0.051651 | 0.051651 | 0.0 | 0.04 Output | 9.2613e-05 | 9.2613e-05 | 9.2613e-05 | 0.0 | 0.00 Modify | 0.25906 | 0.25906 | 0.25906 | 0.0 | 0.21 Other | | 0.03003 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519838 Ave neighs/atom = 189.97975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.282558804105, Press = -1.51690503184481 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58423.308 -58423.308 -58685.9 -58685.9 253.96954 253.96954 45725.438 45725.438 -1664.2691 -1664.2691 16000 -58430.525 -58430.525 -58690.831 -58690.831 251.7583 251.7583 45693.177 45693.177 801.46746 801.46746 Loop time of 122.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.031 hours/ns, 8.163 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051545 | 0.051545 | 0.051545 | 0.0 | 0.04 Output | 9.4978e-05 | 9.4978e-05 | 9.4978e-05 | 0.0 | 0.00 Modify | 0.25896 | 0.25896 | 0.25896 | 0.0 | 0.21 Other | | 0.03002 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51984e+06 ave 1.51984e+06 max 1.51984e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519836 Ave neighs/atom = 189.9795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156705167322, Press = -3.26263934975164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58430.525 -58430.525 -58690.831 -58690.831 251.7583 251.7583 45693.177 45693.177 801.46746 801.46746 17000 -58425.492 -58425.492 -58689.135 -58689.135 254.98585 254.98585 45700.691 45700.691 221.60132 221.60132 Loop time of 122.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 34.001 hours/ns, 8.170 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.06 | 122.06 | 122.06 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051618 | 0.051618 | 0.051618 | 0.0 | 0.04 Output | 9.3155e-05 | 9.3155e-05 | 9.3155e-05 | 0.0 | 0.00 Modify | 0.25905 | 0.25905 | 0.25905 | 0.0 | 0.21 Other | | 0.03017 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 189.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.139411599004, Press = 1.899864861154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58425.492 -58425.492 -58689.135 -58689.135 254.98585 254.98585 45700.691 45700.691 221.60132 221.60132 18000 -58430.999 -58430.999 -58690.086 -58690.086 250.57957 250.57957 45741.551 45741.551 -3894.7173 -3894.7173 Loop time of 121.811 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.837 hours/ns, 8.209 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.47 | 121.47 | 121.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05163 | 0.05163 | 0.05163 | 0.0 | 0.04 Output | 9.5499e-05 | 9.5499e-05 | 9.5499e-05 | 0.0 | 0.00 Modify | 0.25881 | 0.25881 | 0.25881 | 0.0 | 0.21 Other | | 0.03002 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519828 Ave neighs/atom = 189.9785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.045800406769, Press = -5.9119633552942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58430.999 -58430.999 -58690.086 -58690.086 250.57957 250.57957 45741.551 45741.551 -3894.7173 -3894.7173 19000 -58428.019 -58428.019 -58686.684 -58686.684 250.17099 250.17099 45666.326 45666.326 3753.5564 3753.5564 Loop time of 122.343 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.984 hours/ns, 8.174 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122 | 122 | 122 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051387 | 0.051387 | 0.051387 | 0.0 | 0.04 Output | 9.1853e-05 | 9.1853e-05 | 9.1853e-05 | 0.0 | 0.00 Modify | 0.25906 | 0.25906 | 0.25906 | 0.0 | 0.21 Other | | 0.03008 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519824 Ave neighs/atom = 189.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051214800003, Press = -2.35916717850621 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58428.019 -58428.019 -58686.684 -58686.684 250.17099 250.17099 45666.326 45666.326 3753.5564 3753.5564 20000 -58423.296 -58423.296 -58689.308 -58689.308 257.27622 257.27622 45715.881 45715.881 -1092.1141 -1092.1141 Loop time of 122.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.081 hours/ns, 8.151 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.35 | 122.35 | 122.35 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051404 | 0.051404 | 0.051404 | 0.0 | 0.04 Output | 9.3776e-05 | 9.3776e-05 | 9.3776e-05 | 0.0 | 0.00 Modify | 0.25899 | 0.25899 | 0.25899 | 0.0 | 0.21 Other | | 0.0301 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51985e+06 ave 1.51985e+06 max 1.51985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519854 Ave neighs/atom = 189.98175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.023674251309, Press = 1.84116760114768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 (mn/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58387.255 -58387.255 -58669.462 -58669.462 272.93994 272.93994 45726.51 45726.51 203.97142 203.97142 21000 -58381.829 -58381.829 -58665.611 -58665.611 274.4632 274.4632 45716.587 45716.587 1434.4267 1434.4267 Loop time of 122.332 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.981 hours/ns, 8.174 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.99 | 121.99 | 121.99 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050572 | 0.050572 | 0.050572 | 0.0 | 0.04 Output | 7.7565e-05 | 7.7565e-05 | 7.7565e-05 | 0.0 | 0.00 Modify | 0.26172 | 0.26172 | 0.26172 | 0.0 | 0.21 Other | | 0.02919 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519802 Ave neighs/atom = 189.97525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084778683697, Press = -0.766593860914484 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58381.829 -58381.829 -58665.611 -58665.611 274.4632 274.4632 45716.587 45716.587 1434.4267 1434.4267 22000 -58383.659 -58383.659 -58664.794 -58664.794 271.90363 271.90363 45704.726 45704.726 2499.0685 2499.0685 Loop time of 122.466 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.018 hours/ns, 8.166 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.13 | 122.13 | 122.13 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050508 | 0.050508 | 0.050508 | 0.0 | 0.04 Output | 9.5309e-05 | 9.5309e-05 | 9.5309e-05 | 0.0 | 0.00 Modify | 0.26137 | 0.26137 | 0.26137 | 0.0 | 0.21 Other | | 0.02919 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519762 Ave neighs/atom = 189.97025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.124143428336, Press = 0.86963113108024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58383.659 -58383.659 -58664.794 -58664.794 271.90363 271.90363 45704.726 45704.726 2499.0685 2499.0685 23000 -58390.59 -58390.59 -58671.005 -58671.005 271.20697 271.20697 45675.211 45675.211 4869.4017 4869.4017 Loop time of 122.363 on 1 procs for 1000 steps with 8000 atoms Performance: 0.706 ns/day, 33.990 hours/ns, 8.172 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.02 | 122.02 | 122.02 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050592 | 0.050592 | 0.050592 | 0.0 | 0.04 Output | 9.7062e-05 | 9.7062e-05 | 9.7062e-05 | 0.0 | 0.00 Modify | 0.26177 | 0.26177 | 0.26177 | 0.0 | 0.21 Other | | 0.0291 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519822 Ave neighs/atom = 189.97775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.12341023174, Press = 3.96843670166564 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58390.59 -58390.59 -58671.005 -58671.005 271.20697 271.20697 45675.211 45675.211 4869.4017 4869.4017 24000 -58381.643 -58381.643 -58667.709 -58667.709 276.67232 276.67232 45702.273 45702.273 2684.1115 2684.1115 Loop time of 122.143 on 1 procs for 1000 steps with 8000 atoms Performance: 0.707 ns/day, 33.929 hours/ns, 8.187 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.8 | 121.8 | 121.8 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050383 | 0.050383 | 0.050383 | 0.0 | 0.04 Output | 0.00010344 | 0.00010344 | 0.00010344 | 0.0 | 0.00 Modify | 0.26195 | 0.26195 | 0.26195 | 0.0 | 0.21 Other | | 0.02918 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519834 Ave neighs/atom = 189.97925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083256046095, Press = 5.86057356377272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58381.643 -58381.643 -58667.709 -58667.709 276.67232 276.67232 45702.273 45702.273 2684.1115 2684.1115 25000 -58384.098 -58384.098 -58666.615 -58666.615 273.23959 273.23959 45726.505 45726.505 390.29957 390.29957 Loop time of 122.511 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.031 hours/ns, 8.163 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.17 | 122.17 | 122.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050555 | 0.050555 | 0.050555 | 0.0 | 0.04 Output | 0.00010025 | 0.00010025 | 0.00010025 | 0.0 | 0.00 Modify | 0.26207 | 0.26207 | 0.26207 | 0.0 | 0.21 Other | | 0.02916 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519776 Ave neighs/atom = 189.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.093348752334, Press = 4.02800981874546 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58384.098 -58384.098 -58666.615 -58666.615 273.23959 273.23959 45726.505 45726.505 390.29957 390.29957 26000 -58375.418 -58375.418 -58660.971 -58660.971 276.17591 276.17591 45743.366 45743.366 -600.48383 -600.48383 Loop time of 122.506 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.029 hours/ns, 8.163 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.16 | 122.16 | 122.16 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050657 | 0.050657 | 0.050657 | 0.0 | 0.04 Output | 0.00010187 | 0.00010187 | 0.00010187 | 0.0 | 0.00 Modify | 0.26151 | 0.26151 | 0.26151 | 0.0 | 0.21 Other | | 0.02915 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519734 Ave neighs/atom = 189.96675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.145803978208, Press = 3.33770835371416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58375.418 -58375.418 -58660.971 -58660.971 276.17591 276.17591 45743.366 45743.366 -600.48383 -600.48383 27000 -58380.119 -58380.119 -58664.429 -58664.429 274.97414 274.97414 45750.509 45750.509 -1590.0669 -1590.0669 Loop time of 122.476 on 1 procs for 1000 steps with 8000 atoms Performance: 0.705 ns/day, 34.021 hours/ns, 8.165 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.13 | 122.13 | 122.13 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0507 | 0.0507 | 0.0507 | 0.0 | 0.04 Output | 9.9877e-05 | 9.9877e-05 | 9.9877e-05 | 0.0 | 0.00 Modify | 0.26162 | 0.26162 | 0.26162 | 0.0 | 0.21 Other | | 0.02906 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519744 Ave neighs/atom = 189.968 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141895214655, Press = 3.07050335345694 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra(1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58254.886 -58254.886 -58600.245 -58600.245 334.01857 334.01857 45777.212 45777.212 2987.5342 2987.5342 28000 -58267.139 -58267.139 -58600.874 -58600.874 322.77587 322.77587 45866.171 45866.171 -5867.6612 -5867.6612 Loop time of 120.891 on 1 procs for 1000 steps with 8000 atoms Performance: 0.715 ns/day, 33.581 hours/ns, 8.272 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.55 | 120.55 | 120.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049682 | 0.049682 | 0.049682 | 0.0 | 0.04 Output | 0.00010069 | 0.00010069 | 0.00010069 | 0.0 | 0.00 Modify | 0.2591 | 0.2591 | 0.2591 | 0.0 | 0.21 Other | | 0.02905 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519238 Ave neighs/atom = 189.90475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078123814422, Press = -0.960114334445292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58267.139 -58267.139 -58600.874 -58600.874 322.77587 322.77587 45866.171 45866.171 -5867.6612 -5867.6612 29000 -58252.086 -58252.086 -58598.715 -58598.715 335.24629 335.24629 45781.486 45781.486 2749.8482 2749.8482 Loop time of 121.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.611 hours/ns, 8.264 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049752 | 0.049752 | 0.049752 | 0.0 | 0.04 Output | 9.8475e-05 | 9.8475e-05 | 9.8475e-05 | 0.0 | 0.00 Modify | 0.25882 | 0.25882 | 0.25882 | 0.0 | 0.21 Other | | 0.02904 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51891e+06 ave 1.51891e+06 max 1.51891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518914 Ave neighs/atom = 189.86425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.037477969996, Press = -1.62219644707294 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58252.086 -58252.086 -58598.715 -58598.715 335.24629 335.24629 45781.486 45781.486 2749.8482 2749.8482 30000 -58262.003 -58262.003 -58606.164 -58606.164 332.86032 332.86032 45816.216 45816.216 -1186.8363 -1186.8363 Loop time of 120.975 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.604 hours/ns, 8.266 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.64 | 120.64 | 120.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05005 | 0.05005 | 0.05005 | 0.0 | 0.04 Output | 9.588e-05 | 9.588e-05 | 9.588e-05 | 0.0 | 0.00 Modify | 0.25919 | 0.25919 | 0.25919 | 0.0 | 0.21 Other | | 0.02904 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519210 Ave neighs/atom = 189.90125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991059357767, Press = 1.29429792440794 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58262.003 -58262.003 -58606.164 -58606.164 332.86032 332.86032 45816.216 45816.216 -1186.8363 -1186.8363 31000 -58257.064 -58257.064 -58602.899 -58602.899 334.47823 334.47823 45806.089 45806.089 -7.5689911 -7.5689911 Loop time of 120.997 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.610 hours/ns, 8.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049847 | 0.049847 | 0.049847 | 0.0 | 0.04 Output | 0.00010012 | 0.00010012 | 0.00010012 | 0.0 | 0.00 Modify | 0.25908 | 0.25908 | 0.25908 | 0.0 | 0.21 Other | | 0.02905 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519288 Ave neighs/atom = 189.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.00457175901, Press = -1.69591702102395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58257.064 -58257.064 -58602.899 -58602.899 334.47823 334.47823 45806.089 45806.089 -7.5689911 -7.5689911 32000 -58246.491 -58246.491 -58597.846 -58597.846 339.81743 339.81743 45804.397 45804.397 782.45037 782.45037 Loop time of 121.067 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.630 hours/ns, 8.260 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.73 | 120.73 | 120.73 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04975 | 0.04975 | 0.04975 | 0.0 | 0.04 Output | 9.8965e-05 | 9.8965e-05 | 9.8965e-05 | 0.0 | 0.00 Modify | 0.2597 | 0.2597 | 0.2597 | 0.0 | 0.21 Other | | 0.02921 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5191e+06 ave 1.5191e+06 max 1.5191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519100 Ave neighs/atom = 189.8875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043053114133, Press = 2.12482060397473 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58246.491 -58246.491 -58597.846 -58597.846 339.81743 339.81743 45804.397 45804.397 782.45037 782.45037 33000 -58256.655 -58256.655 -58597.223 -58597.223 329.38489 329.38489 45851.474 45851.474 -4023.0008 -4023.0008 Loop time of 120.986 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.607 hours/ns, 8.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.65 | 120.65 | 120.65 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04984 | 0.04984 | 0.04984 | 0.0 | 0.04 Output | 0.00010331 | 0.00010331 | 0.00010331 | 0.0 | 0.00 Modify | 0.2594 | 0.2594 | 0.2594 | 0.0 | 0.21 Other | | 0.02903 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519124 Ave neighs/atom = 189.8905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.090009607866, Press = -2.58450077261681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58256.655 -58256.655 -58597.223 -58597.223 329.38489 329.38489 45851.474 45851.474 -4023.0008 -4023.0008 34000 -58258.539 -58258.539 -58601.428 -58601.428 331.62927 331.62927 45761.996 45761.996 4462.9987 4462.9987 Loop time of 121.053 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.626 hours/ns, 8.261 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.71 | 120.71 | 120.71 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049723 | 0.049723 | 0.049723 | 0.0 | 0.04 Output | 9.8304e-05 | 9.8304e-05 | 9.8304e-05 | 0.0 | 0.00 Modify | 0.25942 | 0.25942 | 0.25942 | 0.0 | 0.21 Other | | 0.02906 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51894e+06 ave 1.51894e+06 max 1.51894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1518938 Ave neighs/atom = 189.86725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120255960288, Press = 0.454076823923268 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58258.539 -58258.539 -58601.428 -58601.428 331.62927 331.62927 45761.996 45761.996 4462.9987 4462.9987 35000 -58253.41 -58253.41 -58600.608 -58600.608 335.79648 335.79648 45839.82 45839.82 -2947.5379 -2947.5379 Loop time of 121.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.667 hours/ns, 8.251 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.86 | 120.86 | 120.86 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049774 | 0.049774 | 0.049774 | 0.0 | 0.04 Output | 0.000101 | 0.000101 | 0.000101 | 0.0 | 0.00 Modify | 0.25935 | 0.25935 | 0.25935 | 0.0 | 0.21 Other | | 0.02906 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519366 Ave neighs/atom = 189.92075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094926101571, Press = 1.14398874380851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58253.41 -58253.41 -58600.608 -58600.608 335.79648 335.79648 45839.82 45839.82 -2947.5379 -2947.5379 36000 -58261.686 -58261.686 -58603.146 -58603.146 330.24697 330.24697 45791.913 45791.913 1364.3077 1364.3077 Loop time of 121.043 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.623 hours/ns, 8.262 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.7 | 120.7 | 120.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050074 | 0.050074 | 0.050074 | 0.0 | 0.04 Output | 9.9056e-05 | 9.9056e-05 | 9.9056e-05 | 0.0 | 0.00 Modify | 0.25981 | 0.25981 | 0.25981 | 0.0 | 0.21 Other | | 0.02909 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519160 Ave neighs/atom = 189.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047843803188, Press = -1.56188082156925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58261.686 -58261.686 -58603.146 -58603.146 330.24697 330.24697 45791.913 45791.913 1364.3077 1364.3077 37000 -58254.976 -58254.976 -58599.444 -58599.444 333.15692 333.15692 45806.342 45806.342 172.1464 172.1464 Loop time of 120.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.597 hours/ns, 8.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.61 | 120.61 | 120.61 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050041 | 0.050041 | 0.050041 | 0.0 | 0.04 Output | 9.8595e-05 | 9.8595e-05 | 9.8595e-05 | 0.0 | 0.00 Modify | 0.26014 | 0.26014 | 0.26014 | 0.0 | 0.22 Other | | 0.02914 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519240 Ave neighs/atom = 189.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.028933786014, Press = 2.01420789863614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58254.976 -58254.976 -58599.444 -58599.444 333.15692 333.15692 45806.342 45806.342 172.1464 172.1464 38000 -58248.676 -58248.676 -58594.458 -58594.458 334.42803 334.42803 45823.71 45823.71 -874.41407 -874.41407 Loop time of 123.08 on 1 procs for 1000 steps with 8000 atoms Performance: 0.702 ns/day, 34.189 hours/ns, 8.125 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.72 | 122.72 | 122.72 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051755 | 0.051755 | 0.051755 | 0.0 | 0.04 Output | 0.00017188 | 0.00017188 | 0.00017188 | 0.0 | 0.00 Modify | 0.27276 | 0.27276 | 0.27276 | 0.0 | 0.22 Other | | 0.03586 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519114 Ave neighs/atom = 189.88925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.029208120582, Press = -0.948819084309297 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58248.676 -58248.676 -58594.458 -58594.458 334.42803 334.42803 45823.71 45823.71 -874.41407 -874.41407 39000 -58255.176 -58255.176 -58597.494 -58597.494 331.07703 331.07703 45800.262 45800.262 1022.4628 1022.4628 Loop time of 120.945 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.596 hours/ns, 8.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.6 | 120.6 | 120.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050292 | 0.050292 | 0.050292 | 0.0 | 0.04 Output | 9.7584e-05 | 9.7584e-05 | 9.7584e-05 | 0.0 | 0.00 Modify | 0.26098 | 0.26098 | 0.26098 | 0.0 | 0.22 Other | | 0.02985 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51902e+06 ave 1.51902e+06 max 1.51902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519016 Ave neighs/atom = 189.877 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.053557434737, Press = 0.472107769919942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58255.176 -58255.176 -58597.494 -58597.494 331.07703 331.07703 45800.262 45800.262 1022.4628 1022.4628 40000 -58255.869 -58255.869 -58598.694 -58598.694 331.56763 331.56763 45812.568 45812.568 -392.20703 -392.20703 Loop time of 121.369 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.714 hours/ns, 8.239 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.03 | 121.03 | 121.03 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050157 | 0.050157 | 0.050157 | 0.0 | 0.04 Output | 9.9877e-05 | 9.9877e-05 | 9.9877e-05 | 0.0 | 0.00 Modify | 0.26046 | 0.26046 | 0.26046 | 0.0 | 0.21 Other | | 0.02947 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51914e+06 ave 1.51914e+06 max 1.51914e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519142 Ave neighs/atom = 189.89275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.103140138618, Press = 0.295793188109082 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58255.869 -58255.869 -58598.694 -58598.694 331.56763 331.56763 45812.568 45812.568 -392.20703 -392.20703 41000 -58249.211 -58249.211 -58599.923 -58599.923 339.19576 339.19576 45811.555 45811.555 -44.970682 -44.970682 Loop time of 120.988 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.608 hours/ns, 8.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.65 | 120.65 | 120.65 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050334 | 0.050334 | 0.050334 | 0.0 | 0.04 Output | 9.9647e-05 | 9.9647e-05 | 9.9647e-05 | 0.0 | 0.00 Modify | 0.25999 | 0.25999 | 0.25999 | 0.0 | 0.21 Other | | 0.02953 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519150 Ave neighs/atom = 189.89375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.115364177291, Press = -0.317768464342838 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58249.211 -58249.211 -58599.923 -58599.923 339.19576 339.19576 45811.555 45811.555 -44.970682 -44.970682 42000 -58256.954 -58256.954 -58597.618 -58597.618 329.47692 329.47692 45798.182 45798.182 1155.2771 1155.2771 Loop time of 121.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.662 hours/ns, 8.252 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.84 | 120.84 | 120.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050566 | 0.050566 | 0.050566 | 0.0 | 0.04 Output | 9.8024e-05 | 9.8024e-05 | 9.8024e-05 | 0.0 | 0.00 Modify | 0.26041 | 0.26041 | 0.26041 | 0.0 | 0.21 Other | | 0.02953 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5191e+06 ave 1.5191e+06 max 1.5191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519102 Ave neighs/atom = 189.88775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097238066284, Press = 0.89450840246104 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58256.954 -58256.954 -58597.618 -58597.618 329.47692 329.47692 45798.182 45798.182 1155.2771 1155.2771 43000 -58248.942 -58248.942 -58595.09 -58595.09 334.78128 334.78128 45838.649 45838.649 -2208.1743 -2208.1743 Loop time of 121.191 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.664 hours/ns, 8.251 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.85 | 120.85 | 120.85 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05018 | 0.05018 | 0.05018 | 0.0 | 0.04 Output | 9.4998e-05 | 9.4998e-05 | 9.4998e-05 | 0.0 | 0.00 Modify | 0.26001 | 0.26001 | 0.26001 | 0.0 | 0.21 Other | | 0.02954 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519262 Ave neighs/atom = 189.90775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.094137186555, Press = -0.743716230175363 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58248.942 -58248.942 -58595.09 -58595.09 334.78128 334.78128 45838.649 45838.649 -2208.1743 -2208.1743 44000 -58255.06 -58255.06 -58602.738 -58602.738 336.26135 336.26135 45771.843 45771.843 3401.5947 3401.5947 Loop time of 120.937 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.594 hours/ns, 8.269 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.6 | 120.6 | 120.6 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049595 | 0.049595 | 0.049595 | 0.0 | 0.04 Output | 9.3305e-05 | 9.3305e-05 | 9.3305e-05 | 0.0 | 0.00 Modify | 0.257 | 0.257 | 0.257 | 0.0 | 0.21 Other | | 0.02791 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519088 Ave neighs/atom = 189.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119749393262, Press = -0.263944050314065 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58255.06 -58255.06 -58602.738 -58602.738 336.26135 336.26135 45771.843 45771.843 3401.5947 3401.5947 45000 -58251.136 -58251.136 -58597.397 -58597.397 334.89084 334.89084 45847.511 45847.511 -3382.2894 -3382.2894 Loop time of 120.992 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.609 hours/ns, 8.265 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049558 | 0.049558 | 0.049558 | 0.0 | 0.04 Output | 9.8955e-05 | 9.8955e-05 | 9.8955e-05 | 0.0 | 0.00 Modify | 0.25692 | 0.25692 | 0.25692 | 0.0 | 0.21 Other | | 0.02746 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519340 Ave neighs/atom = 189.9175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137003355666, Press = 1.55559529745534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58251.136 -58251.136 -58597.397 -58597.397 334.89084 334.89084 45847.511 45847.511 -3382.2894 -3382.2894 46000 -58258.478 -58258.478 -58600.067 -58600.067 330.3725 330.3725 45799.768 45799.768 816.93918 816.93918 Loop time of 121.099 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.639 hours/ns, 8.258 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.76 | 120.76 | 120.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049412 | 0.049412 | 0.049412 | 0.0 | 0.04 Output | 9.5349e-05 | 9.5349e-05 | 9.5349e-05 | 0.0 | 0.00 Modify | 0.25695 | 0.25695 | 0.25695 | 0.0 | 0.21 Other | | 0.02748 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519038 Ave neighs/atom = 189.87975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133066208319, Press = -1.29200495929981 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58258.478 -58258.478 -58600.067 -58600.067 330.3725 330.3725 45799.768 45799.768 816.93918 816.93918 47000 -58259.566 -58259.566 -58600.946 -58600.946 330.1699 330.1699 45802.613 45802.613 445.72371 445.72371 Loop time of 121.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.628 hours/ns, 8.260 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.73 | 120.73 | 120.73 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049572 | 0.049572 | 0.049572 | 0.0 | 0.04 Output | 9.5309e-05 | 9.5309e-05 | 9.5309e-05 | 0.0 | 0.00 Modify | 0.25739 | 0.25739 | 0.25739 | 0.0 | 0.21 Other | | 0.02749 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519122 Ave neighs/atom = 189.89025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.139742393917, Press = 0.590685279689724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58259.566 -58259.566 -58600.946 -58600.946 330.1699 330.1699 45802.613 45802.613 445.72371 445.72371 48000 -58251.536 -58251.536 -58596.538 -58596.538 333.67314 333.67314 45822.418 45822.418 -965.38193 -965.38193 Loop time of 121.087 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.635 hours/ns, 8.259 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.75 | 120.75 | 120.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04986 | 0.04986 | 0.04986 | 0.0 | 0.04 Output | 9.559e-05 | 9.559e-05 | 9.559e-05 | 0.0 | 0.00 Modify | 0.25787 | 0.25787 | 0.25787 | 0.0 | 0.21 Other | | 0.02757 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51919e+06 ave 1.51919e+06 max 1.51919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519188 Ave neighs/atom = 189.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.1222804712, Press = -0.595821920318083 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58251.536 -58251.536 -58596.538 -58596.538 333.67314 333.67314 45822.418 45822.418 -965.38193 -965.38193 49000 -58258.926 -58258.926 -58601.463 -58601.463 331.28944 331.28944 45787.314 45787.314 2044.2391 2044.2391 Loop time of 121.391 on 1 procs for 1000 steps with 8000 atoms Performance: 0.712 ns/day, 33.720 hours/ns, 8.238 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.04 | 121.04 | 121.04 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051532 | 0.051532 | 0.051532 | 0.0 | 0.04 Output | 8.8225e-05 | 8.8225e-05 | 8.8225e-05 | 0.0 | 0.00 Modify | 0.2639 | 0.2639 | 0.2639 | 0.0 | 0.22 Other | | 0.03119 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51922e+06 ave 1.51922e+06 max 1.51922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519220 Ave neighs/atom = 189.9025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.087024299784, Press = 0.219852744365701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58258.926 -58258.926 -58601.463 -58601.463 331.28944 331.28944 45787.314 45787.314 2044.2391 2044.2391 50000 -58253.214 -58253.214 -58598.57 -58598.57 334.01565 334.01565 45845.023 45845.023 -3256.2178 -3256.2178 Loop time of 121.804 on 1 procs for 1000 steps with 8000 atoms Performance: 0.709 ns/day, 33.834 hours/ns, 8.210 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.45 | 121.45 | 121.45 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052381 | 0.052381 | 0.052381 | 0.0 | 0.04 Output | 8.6462e-05 | 8.6462e-05 | 8.6462e-05 | 0.0 | 0.00 Modify | 0.26666 | 0.26666 | 0.26666 | 0.0 | 0.22 Other | | 0.03262 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519262 Ave neighs/atom = 189.90775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088103490339, Press = 0.410386618403388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58253.214 -58253.214 -58598.57 -58598.57 334.01565 334.01565 45845.023 45845.023 -3256.2178 -3256.2178 51000 -58244.897 -58244.897 -58590.376 -58590.376 334.13526 334.13526 45794.35 45794.35 2280.9823 2280.9823 Loop time of 121.668 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.797 hours/ns, 8.219 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.32 | 121.32 | 121.32 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051366 | 0.051366 | 0.051366 | 0.0 | 0.04 Output | 8.8546e-05 | 8.8546e-05 | 8.8546e-05 | 0.0 | 0.00 Modify | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.22 Other | | 0.03418 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519084 Ave neighs/atom = 189.8855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.096069037422, Press = -1.76143700390947 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58244.897 -58244.897 -58590.376 -58590.376 334.13526 334.13526 45794.35 45794.35 2280.9823 2280.9823 52000 -58256.266 -58256.266 -58600.296 -58600.296 332.73306 332.73306 45808.261 45808.261 60.333987 60.333987 Loop time of 121.729 on 1 procs for 1000 steps with 8000 atoms Performance: 0.710 ns/day, 33.814 hours/ns, 8.215 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.38 | 121.38 | 121.38 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051927 | 0.051927 | 0.051927 | 0.0 | 0.04 Output | 8.8346e-05 | 8.8346e-05 | 8.8346e-05 | 0.0 | 0.00 Modify | 0.26479 | 0.26479 | 0.26479 | 0.0 | 0.22 Other | | 0.03268 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519176 Ave neighs/atom = 189.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.120480005902, Press = 1.63201872056232 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58256.266 -58256.266 -58600.296 -58600.296 332.73306 332.73306 45808.261 45808.261 60.333987 60.333987 53000 -58247.266 -58247.266 -58592.757 -58592.757 334.14652 334.14652 45828.047 45828.047 -1088.8009 -1088.8009 Loop time of 121.006 on 1 procs for 1000 steps with 8000 atoms Performance: 0.714 ns/day, 33.613 hours/ns, 8.264 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.67 | 120.67 | 120.67 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049661 | 0.049661 | 0.049661 | 0.0 | 0.04 Output | 7.6123e-05 | 7.6123e-05 | 7.6123e-05 | 0.0 | 0.00 Modify | 0.25877 | 0.25877 | 0.25877 | 0.0 | 0.21 Other | | 0.02798 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519172 Ave neighs/atom = 189.8965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146123856394, Press = -1.13713124375063 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58247.266 -58247.266 -58592.757 -58592.757 334.14652 334.14652 45828.047 45828.047 -1088.8009 -1088.8009 54000 -58258.75 -58258.75 -58605.207 -58605.207 335.08009 335.08009 45787.828 45787.828 1764.7378 1764.7378 Loop time of 122.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.708 ns/day, 33.906 hours/ns, 8.193 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.71 | 121.71 | 121.71 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050827 | 0.050827 | 0.050827 | 0.0 | 0.04 Output | 8.2164e-05 | 8.2164e-05 | 8.2164e-05 | 0.0 | 0.00 Modify | 0.26389 | 0.26389 | 0.26389 | 0.0 | 0.22 Other | | 0.03173 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519044 Ave neighs/atom = 189.8805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.158628713769, Press = 0.538954332025624 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58258.75 -58258.75 -58605.207 -58605.207 335.08009 335.08009 45787.828 45787.828 1764.7378 1764.7378 55000 -58251.533 -58251.533 -58597.44 -58597.44 334.5489 334.5489 45825.64 45825.64 -1340.1012 -1340.1012 Loop time of 121.261 on 1 procs for 1000 steps with 8000 atoms Performance: 0.713 ns/day, 33.684 hours/ns, 8.247 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.92 | 120.92 | 120.92 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050001 | 0.050001 | 0.050001 | 0.0 | 0.04 Output | 9.036e-05 | 9.036e-05 | 9.036e-05 | 0.0 | 0.00 Modify | 0.26027 | 0.26027 | 0.26027 | 0.0 | 0.21 Other | | 0.02956 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519244 Ave neighs/atom = 189.9055 Neighbor list builds = 0 Dangerous builds = 0 45809.892542687 LAMMPS calculation completed