LAMMPS (30 Jul 2021) 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 = 3.5612920 3.5612920 3.5612920 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.612920 35.612920 35.612920) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.612920 35.612920 35.612920) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 45167.1578417994 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_634310164305_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.652 | 8.652 | 8.652 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58650.051 -58650.051 -58994.512 -58994.512 333.15 333.15 45167.158 45167.158 8145.815 8145.815 1000 -58267.892 -58267.892 -58611.129 -58611.129 331.96617 331.96617 45394.472 45394.472 -3153.2391 -3153.2391 Loop time of 112.871 on 1 procs for 1000 steps with 8000 atoms Performance: 0.765 ns/day, 31.353 hours/ns, 8.860 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.17 | 111.17 | 111.17 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23852 | 0.23852 | 0.23852 | 0.0 | 0.21 Output | 0.00031597 | 0.00031597 | 0.00031597 | 0.0 | 0.00 Modify | 1.3007 | 1.3007 | 1.3007 | 0.0 | 1.15 Other | | 0.1636 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58267.892 -58267.892 -58611.129 -58611.129 331.96617 331.96617 45394.472 45394.472 -3153.2391 -3153.2391 2000 -58305.123 -58305.123 -58643.275 -58643.275 327.04842 327.04842 45332.724 45332.724 1872.3458 1872.3458 Loop time of 120.163 on 1 procs for 1000 steps with 8000 atoms Performance: 0.719 ns/day, 33.379 hours/ns, 8.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.31 | 118.31 | 118.31 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26092 | 0.26092 | 0.26092 | 0.0 | 0.22 Output | 0.00026241 | 0.00026241 | 0.00026241 | 0.0 | 0.00 Modify | 1.422 | 1.422 | 1.422 | 0.0 | 1.18 Other | | 0.1725 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688484.0 ave 688484 max 688484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688484 Ave neighs/atom = 86.060500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58305.123 -58305.123 -58643.275 -58643.275 327.04842 327.04842 45332.724 45332.724 1872.3458 1872.3458 3000 -58287.316 -58287.316 -58631.333 -58631.333 332.72037 332.72037 45361.571 45361.571 -619.79304 -619.79304 Loop time of 110.588 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.719 hours/ns, 9.043 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.93 | 108.93 | 108.93 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23198 | 0.23198 | 0.23198 | 0.0 | 0.21 Output | 0.00025809 | 0.00025809 | 0.00025809 | 0.0 | 0.00 Modify | 1.2631 | 1.2631 | 1.2631 | 0.0 | 1.14 Other | | 0.1622 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688350.0 ave 688350 max 688350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688350 Ave neighs/atom = 86.043750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58287.316 -58287.316 -58631.333 -58631.333 332.72037 332.72037 45361.571 45361.571 -619.79304 -619.79304 4000 -58294.475 -58294.475 -58628.088 -58628.088 322.65774 322.65774 45356.978 45356.978 -320.73945 -320.73945 Loop time of 110.706 on 1 procs for 1000 steps with 8000 atoms Performance: 0.780 ns/day, 30.752 hours/ns, 9.033 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.04 | 109.04 | 109.04 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23385 | 0.23385 | 0.23385 | 0.0 | 0.21 Output | 0.00032329 | 0.00032329 | 0.00032329 | 0.0 | 0.00 Modify | 1.2701 | 1.2701 | 1.2701 | 0.0 | 1.15 Other | | 0.1627 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688404.0 ave 688404 max 688404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688404 Ave neighs/atom = 86.050500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58294.475 -58294.475 -58628.088 -58628.088 322.65774 322.65774 45356.978 45356.978 -320.73945 -320.73945 5000 -58295.641 -58295.641 -58640.744 -58640.744 333.76994 333.76994 45328.87 45328.87 2425.8205 2425.8205 Loop time of 111.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.778 ns/day, 30.838 hours/ns, 9.008 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.31 | 109.31 | 109.31 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25077 | 0.25077 | 0.25077 | 0.0 | 0.23 Output | 0.00022277 | 0.00022277 | 0.00022277 | 0.0 | 0.00 Modify | 1.2933 | 1.2933 | 1.2933 | 0.0 | 1.16 Other | | 0.1657 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688406.0 ave 688406 max 688406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688406 Ave neighs/atom = 86.050750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.705934885442, Press = 1037.25380227054 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58295.641 -58295.641 -58640.744 -58640.744 333.76994 333.76994 45328.87 45328.87 2425.8205 2425.8205 6000 -58288.409 -58288.409 -58636.919 -58636.919 337.06652 337.06652 45407.629 45407.629 -4984.7156 -4984.7156 Loop time of 117.017 on 1 procs for 1000 steps with 8000 atoms Performance: 0.738 ns/day, 32.505 hours/ns, 8.546 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.2 | 115.2 | 115.2 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.247 | 0.247 | 0.247 | 0.0 | 0.21 Output | 0.00033647 | 0.00033647 | 0.00033647 | 0.0 | 0.00 Modify | 1.4033 | 1.4033 | 1.4033 | 0.0 | 1.20 Other | | 0.1705 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688372.0 ave 688372 max 688372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688372 Ave neighs/atom = 86.046500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.695941425927, Press = -55.8196599928024 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58288.409 -58288.409 -58636.919 -58636.919 337.06652 337.06652 45407.629 45407.629 -4984.7156 -4984.7156 7000 -58299.297 -58299.297 -58642.119 -58642.119 331.56403 331.56403 45326.697 45326.697 2577.4096 2577.4096 Loop time of 129.653 on 1 procs for 1000 steps with 8000 atoms Performance: 0.666 ns/day, 36.015 hours/ns, 7.713 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.57 | 127.57 | 127.57 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26821 | 0.26821 | 0.26821 | 0.0 | 0.21 Output | 0.00026875 | 0.00026875 | 0.00026875 | 0.0 | 0.00 Modify | 1.6288 | 1.6288 | 1.6288 | 0.0 | 1.26 Other | | 0.1871 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688376.0 ave 688376 max 688376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688376 Ave neighs/atom = 86.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.055069320193, Press = 13.4790167222922 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58299.297 -58299.297 -58642.119 -58642.119 331.56403 331.56403 45326.697 45326.697 2577.4096 2577.4096 8000 -58287.471 -58287.471 -58633.835 -58633.835 334.99008 334.99008 45371.97 45371.97 -1478.1341 -1478.1341 Loop time of 110.597 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.721 hours/ns, 9.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.91 | 108.91 | 108.91 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23343 | 0.23343 | 0.23343 | 0.0 | 0.21 Output | 0.00027005 | 0.00027005 | 0.00027005 | 0.0 | 0.00 Modify | 1.2931 | 1.2931 | 1.2931 | 0.0 | 1.17 Other | | 0.1614 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688358.0 ave 688358 max 688358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688358 Ave neighs/atom = 86.044750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.079204502489, Press = 12.0031541054328 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58287.471 -58287.471 -58633.835 -58633.835 334.99008 334.99008 45371.97 45371.97 -1478.1341 -1478.1341 9000 -58297.652 -58297.652 -58640.765 -58640.765 331.84613 331.84613 45337.263 45337.263 1541.8733 1541.8733 Loop time of 110.639 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.733 hours/ns, 9.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.95 | 108.95 | 108.95 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22985 | 0.22985 | 0.22985 | 0.0 | 0.21 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.00 Modify | 1.2935 | 1.2935 | 1.2935 | 0.0 | 1.17 Other | | 0.1613 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688460.0 ave 688460 max 688460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688460 Ave neighs/atom = 86.057500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.03672752808, Press = -4.81208112155547 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58297.652 -58297.652 -58640.765 -58640.765 331.84613 331.84613 45337.263 45337.263 1541.8733 1541.8733 10000 -58292.33 -58292.33 -58638.774 -58638.774 335.06738 335.06738 45363.672 45363.672 -739.25342 -739.25342 Loop time of 110.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.736 hours/ns, 9.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.96 | 108.96 | 108.96 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23108 | 0.23108 | 0.23108 | 0.0 | 0.21 Output | 0.00022072 | 0.00022072 | 0.00022072 | 0.0 | 0.00 Modify | 1.2926 | 1.2926 | 1.2926 | 0.0 | 1.17 Other | | 0.1611 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688384.0 ave 688384 max 688384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688384 Ave neighs/atom = 86.048000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.141055750704, Press = 18.1651356340401 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58292.33 -58292.33 -58638.774 -58638.774 335.06738 335.06738 45363.672 45363.672 -739.25342 -739.25342 11000 -58287.864 -58287.864 -58636.594 -58636.594 337.27798 337.27798 45367.794 45367.794 -1195.3765 -1195.3765 Loop time of 110.61 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.725 hours/ns, 9.041 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.92 | 108.92 | 108.92 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23235 | 0.23235 | 0.23235 | 0.0 | 0.21 Output | 0.00022302 | 0.00022302 | 0.00022302 | 0.0 | 0.00 Modify | 1.293 | 1.293 | 1.293 | 0.0 | 1.17 Other | | 0.1614 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688394.0 ave 688394 max 688394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688394 Ave neighs/atom = 86.049250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.073204503439, Press = -19.8563979530152 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58287.864 -58287.864 -58636.594 -58636.594 337.27798 337.27798 45367.794 45367.794 -1195.3765 -1195.3765 12000 -58294.423 -58294.423 -58636.465 -58636.465 330.81028 330.81028 45331.998 45331.998 2178.0046 2178.0046 Loop time of 110.606 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.724 hours/ns, 9.041 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.92 | 108.92 | 108.92 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23122 | 0.23122 | 0.23122 | 0.0 | 0.21 Output | 0.00026576 | 0.00026576 | 0.00026576 | 0.0 | 0.00 Modify | 1.2927 | 1.2927 | 1.2927 | 0.0 | 1.17 Other | | 0.1609 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688342.0 ave 688342 max 688342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688342 Ave neighs/atom = 86.042750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284500554321, Press = 13.0841353181465 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58294.423 -58294.423 -58636.465 -58636.465 330.81028 330.81028 45331.998 45331.998 2178.0046 2178.0046 13000 -58285.668 -58285.668 -58634.948 -58634.948 337.81136 337.81136 45371.798 45371.798 -1466.1593 -1466.1593 Loop time of 110.644 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.734 hours/ns, 9.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.95 | 108.95 | 108.95 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23287 | 0.23287 | 0.23287 | 0.0 | 0.21 Output | 0.00022178 | 0.00022178 | 0.00022178 | 0.0 | 0.00 Modify | 1.2942 | 1.2942 | 1.2942 | 0.0 | 1.17 Other | | 0.162 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688406.0 ave 688406 max 688406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688406 Ave neighs/atom = 86.050750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373064648506, Press = 0.78874985450603 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58285.668 -58285.668 -58634.948 -58634.948 337.81136 337.81136 45371.798 45371.798 -1466.1593 -1466.1593 14000 -58295.289 -58295.289 -58636.613 -58636.613 330.11578 330.11578 45336.869 45336.869 1495.1968 1495.1968 Loop time of 111.234 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.898 hours/ns, 8.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.53 | 109.53 | 109.53 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23797 | 0.23797 | 0.23797 | 0.0 | 0.21 Output | 0.0002227 | 0.0002227 | 0.0002227 | 0.0 | 0.00 Modify | 1.3051 | 1.3051 | 1.3051 | 0.0 | 1.17 Other | | 0.1642 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688378.0 ave 688378 max 688378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688378 Ave neighs/atom = 86.047250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.396297881829, Press = 2.85663916276686 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58295.289 -58295.289 -58636.613 -58636.613 330.11578 330.11578 45336.869 45336.869 1495.1968 1495.1968 15000 -58289.99 -58289.99 -58637.808 -58637.808 336.39655 336.39655 45375.638 45375.638 -2038.2698 -2038.2698 Loop time of 111.287 on 1 procs for 1000 steps with 8000 atoms Performance: 0.776 ns/day, 30.913 hours/ns, 8.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.58 | 109.58 | 109.58 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23667 | 0.23667 | 0.23667 | 0.0 | 0.21 Output | 0.00022786 | 0.00022786 | 0.00022786 | 0.0 | 0.00 Modify | 1.3055 | 1.3055 | 1.3055 | 0.0 | 1.17 Other | | 0.1644 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688468.0 ave 688468 max 688468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688468 Ave neighs/atom = 86.058500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35933184483, Press = 4.51329159605222 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58289.99 -58289.99 -58637.808 -58637.808 336.39655 336.39655 45375.638 45375.638 -2038.2698 -2038.2698 16000 -58298.326 -58298.326 -58642.117 -58642.117 332.50134 332.50134 45326.951 45326.951 2464.2706 2464.2706 Loop time of 111.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.905 hours/ns, 8.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.55 | 109.55 | 109.55 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23912 | 0.23912 | 0.23912 | 0.0 | 0.21 Output | 0.00022471 | 0.00022471 | 0.00022471 | 0.0 | 0.00 Modify | 1.3056 | 1.3056 | 1.3056 | 0.0 | 1.17 Other | | 0.1634 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688356.0 ave 688356 max 688356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688356 Ave neighs/atom = 86.044500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.346458975025, Press = -6.13618988450104 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58298.326 -58298.326 -58642.117 -58642.117 332.50134 332.50134 45326.951 45326.951 2464.2706 2464.2706 17000 -58289.094 -58289.094 -58634.989 -58634.989 334.53687 334.53687 45360.201 45360.201 -558.55898 -558.55898 Loop time of 111.266 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.907 hours/ns, 8.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.56 | 109.56 | 109.56 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23921 | 0.23921 | 0.23921 | 0.0 | 0.21 Output | 0.00022478 | 0.00022478 | 0.00022478 | 0.0 | 0.00 Modify | 1.3059 | 1.3059 | 1.3059 | 0.0 | 1.17 Other | | 0.1634 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688360.0 ave 688360 max 688360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688360 Ave neighs/atom = 86.045000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.301829867612, Press = 10.9516425201836 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58289.094 -58289.094 -58634.989 -58634.989 334.53687 334.53687 45360.201 45360.201 -558.55898 -558.55898 18000 -58297.147 -58297.147 -58640.039 -58640.039 331.63255 331.63255 45361.038 45361.038 -820.84114 -820.84114 Loop time of 111.262 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.906 hours/ns, 8.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.55 | 109.55 | 109.55 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23646 | 0.23646 | 0.23646 | 0.0 | 0.21 Output | 0.00022581 | 0.00022581 | 0.00022581 | 0.0 | 0.00 Modify | 1.3067 | 1.3067 | 1.3067 | 0.0 | 1.17 Other | | 0.164 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688404.0 ave 688404 max 688404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688404 Ave neighs/atom = 86.050500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30595200261, Press = -3.3717441936412 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58297.147 -58297.147 -58640.039 -58640.039 331.63255 331.63255 45361.038 45361.038 -820.84114 -820.84114 19000 -58292.46 -58292.46 -58639.997 -58639.997 336.12548 336.12548 45335.379 45335.379 1871.5369 1871.5369 Loop time of 111.205 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.890 hours/ns, 8.992 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.48 | 109.48 | 109.48 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2424 | 0.2424 | 0.2424 | 0.0 | 0.22 Output | 0.00023579 | 0.00023579 | 0.00023579 | 0.0 | 0.00 Modify | 1.3138 | 1.3138 | 1.3138 | 0.0 | 1.18 Other | | 0.1637 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688400.0 ave 688400 max 688400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688400 Ave neighs/atom = 86.050000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.272881747213, Press = 5.75137682953167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58292.46 -58292.46 -58639.997 -58639.997 336.12548 336.12548 45335.379 45335.379 1871.5369 1871.5369 20000 -58300.732 -58300.732 -58638.937 -58638.937 327.09984 327.09984 45378.97 45378.97 -2600.1416 -2600.1416 Loop time of 111.258 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.905 hours/ns, 8.988 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.55 | 109.55 | 109.55 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23918 | 0.23918 | 0.23918 | 0.0 | 0.21 Output | 0.00027389 | 0.00027389 | 0.00027389 | 0.0 | 0.00 Modify | 1.3079 | 1.3079 | 1.3079 | 0.0 | 1.18 Other | | 0.1634 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688358.0 ave 688358 max 688358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688358 Ave neighs/atom = 86.044750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.171890903501, Press = -0.458285093566291 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58300.732 -58300.732 -58638.937 -58638.937 327.09984 327.09984 45378.97 45378.97 -2600.1416 -2600.1416 21000 -58288.487 -58288.487 -58634.631 -58634.631 334.77687 334.77687 45320.487 45320.487 3394.243 3394.243 Loop time of 111.246 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.902 hours/ns, 8.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.54 | 109.54 | 109.54 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23785 | 0.23785 | 0.23785 | 0.0 | 0.21 Output | 0.00022478 | 0.00022478 | 0.00022478 | 0.0 | 0.00 Modify | 1.3055 | 1.3055 | 1.3055 | 0.0 | 1.17 Other | | 0.1636 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688334.0 ave 688334 max 688334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688334 Ave neighs/atom = 86.041750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.162908404975, Press = 1.5971371176994 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58288.487 -58288.487 -58634.631 -58634.631 334.77687 334.77687 45320.487 45320.487 3394.243 3394.243 22000 -58292.783 -58292.783 -58638.702 -58638.702 334.56075 334.56075 45396.181 45396.181 -4157.3258 -4157.3258 Loop time of 111.244 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.901 hours/ns, 8.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.54 | 109.54 | 109.54 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23898 | 0.23898 | 0.23898 | 0.0 | 0.21 Output | 0.00028529 | 0.00028529 | 0.00028529 | 0.0 | 0.00 Modify | 1.306 | 1.306 | 1.306 | 0.0 | 1.17 Other | | 0.1625 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688438.0 ave 688438 max 688438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688438 Ave neighs/atom = 86.054750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.177923887911, Press = 3.91351317474147 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58292.783 -58292.783 -58638.702 -58638.702 334.56075 334.56075 45396.181 45396.181 -4157.3258 -4157.3258 23000 -58292.837 -58292.837 -58637.67 -58637.67 333.50909 333.50909 45328.193 45328.193 2557.5903 2557.5903 Loop time of 110.705 on 1 procs for 1000 steps with 8000 atoms Performance: 0.780 ns/day, 30.751 hours/ns, 9.033 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.01 | 109.01 | 109.01 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23543 | 0.23543 | 0.23543 | 0.0 | 0.21 Output | 0.00022217 | 0.00022217 | 0.00022217 | 0.0 | 0.00 Modify | 1.3003 | 1.3003 | 1.3003 | 0.0 | 1.17 Other | | 0.1635 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688366.0 ave 688366 max 688366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688366 Ave neighs/atom = 86.045750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271110382956, Press = -2.20089947885127 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58292.837 -58292.837 -58637.67 -58637.67 333.50909 333.50909 45328.193 45328.193 2557.5903 2557.5903 24000 -58289.25 -58289.25 -58636.339 -58636.339 335.69204 335.69204 45361.354 45361.354 -682.93513 -682.93513 Loop time of 110.911 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.809 hours/ns, 9.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.2 | 109.2 | 109.2 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23606 | 0.23606 | 0.23606 | 0.0 | 0.21 Output | 0.00022201 | 0.00022201 | 0.00022201 | 0.0 | 0.00 Modify | 1.3077 | 1.3077 | 1.3077 | 0.0 | 1.18 Other | | 0.164 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688394.0 ave 688394 max 688394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688394 Ave neighs/atom = 86.049250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.30759703617, Press = 3.81137587063734 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58289.25 -58289.25 -58636.339 -58636.339 335.69204 335.69204 45361.354 45361.354 -682.93513 -682.93513 25000 -58297.751 -58297.751 -58639.237 -58639.237 330.27319 330.27319 45350.223 45350.223 326.93252 326.93252 Loop time of 110.883 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.801 hours/ns, 9.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.17 | 109.17 | 109.17 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23575 | 0.23575 | 0.23575 | 0.0 | 0.21 Output | 0.00022224 | 0.00022224 | 0.00022224 | 0.0 | 0.00 Modify | 1.307 | 1.307 | 1.307 | 0.0 | 1.18 Other | | 0.1656 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688386.0 ave 688386 max 688386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688386 Ave neighs/atom = 86.048250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.352347784198, Press = -0.250621558874677 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58297.751 -58297.751 -58639.237 -58639.237 330.27319 330.27319 45350.223 45350.223 326.93252 326.93252 26000 -58297.139 -58297.139 -58639.616 -58639.616 331.23174 331.23174 45352.26 45352.26 181.64516 181.64516 Loop time of 110.896 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.804 hours/ns, 9.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.19 | 109.19 | 109.19 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23641 | 0.23641 | 0.23641 | 0.0 | 0.21 Output | 0.00022548 | 0.00022548 | 0.00022548 | 0.0 | 0.00 Modify | 1.3075 | 1.3075 | 1.3075 | 0.0 | 1.18 Other | | 0.1642 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688356.0 ave 688356 max 688356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688356 Ave neighs/atom = 86.044500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347164181109, Press = 2.60179054763816 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58297.139 -58297.139 -58639.616 -58639.616 331.23174 331.23174 45352.26 45352.26 181.64516 181.64516 27000 -58291.97 -58291.97 -58634.914 -58634.914 331.68276 331.68276 45368.973 45368.973 -1471.2929 -1471.2929 Loop time of 110.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.803 hours/ns, 9.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.18 | 109.18 | 109.18 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23604 | 0.23604 | 0.23604 | 0.0 | 0.21 Output | 0.00028132 | 0.00028132 | 0.00028132 | 0.0 | 0.00 Modify | 1.3075 | 1.3075 | 1.3075 | 0.0 | 1.18 Other | | 0.1645 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688400.0 ave 688400 max 688400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688400 Ave neighs/atom = 86.050000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269519131277, Press = -2.06237903452087 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58291.97 -58291.97 -58634.914 -58634.914 331.68276 331.68276 45368.973 45368.973 -1471.2929 -1471.2929 28000 -58299.659 -58299.659 -58638.331 -58638.331 327.55058 327.55058 45313.495 45313.495 3792.1255 3792.1255 Loop time of 110.893 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.804 hours/ns, 9.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.18 | 109.18 | 109.18 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23638 | 0.23638 | 0.23638 | 0.0 | 0.21 Output | 0.0002844 | 0.0002844 | 0.0002844 | 0.0 | 0.00 Modify | 1.3079 | 1.3079 | 1.3079 | 0.0 | 1.18 Other | | 0.1652 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688428.0 ave 688428 max 688428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688428 Ave neighs/atom = 86.053500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224904322815, Press = 4.23245918517623 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58299.659 -58299.659 -58638.331 -58638.331 327.55058 327.55058 45313.495 45313.495 3792.1255 3792.1255 29000 -58292.397 -58292.397 -58637.236 -58637.236 333.51534 333.51534 45387.394 45387.394 -3258.6772 -3258.6772 Loop time of 110.595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.781 ns/day, 30.721 hours/ns, 9.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.89 | 108.89 | 108.89 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23575 | 0.23575 | 0.23575 | 0.0 | 0.21 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.00 Modify | 1.3037 | 1.3037 | 1.3037 | 0.0 | 1.18 Other | | 0.1646 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688444.0 ave 688444 max 688444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688444 Ave neighs/atom = 86.055500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.208846923405, Press = 0.387273684751413 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.941586 ghost atom cutoff = 4.941586 binsize = 2.470793, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 4.941586 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) = 8.904 | 8.904 | 8.904 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58292.397 -58292.397 -58637.236 -58637.236 333.51534 333.51534 45387.394 45387.394 -3258.6772 -3258.6772 30000 -58282.392 -58282.392 -58629.926 -58629.926 336.1214 336.1214 45340.825 45340.825 1697.3489 1697.3489 Loop time of 109.184 on 1 procs for 1000 steps with 8000 atoms Performance: 0.791 ns/day, 30.329 hours/ns, 9.159 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.5 | 107.5 | 107.5 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23372 | 0.23372 | 0.23372 | 0.0 | 0.21 Output | 0.00022164 | 0.00022164 | 0.00022164 | 0.0 | 0.00 Modify | 1.2886 | 1.2886 | 1.2886 | 0.0 | 1.18 Other | | 0.162 | | | 0.15 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688358.0 ave 688358 max 688358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688358 Ave neighs/atom = 86.044750 Neighbor list builds = 0 Dangerous builds = 0 45354.0094898678 LAMMPS calculation completed