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 = 4.9497475 4.9497475 4.9497475 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.005 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 121268.812771005 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_162736908871_001#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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.236 | 4.236 | 4.236 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8029.1439 -8029.1439 -8160 -8160 253.15 253.15 121268.81 121268.81 1152.5618 1152.5618 1000 -7884.6562 -7884.6562 -8014.5505 -8014.5505 251.28915 251.28915 124144.23 124144.23 11.123737 11.123737 Loop time of 274.629 on 1 procs for 1000 steps with 4000 atoms Performance: 0.315 ns/day, 76.286 hours/ns, 3.641 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 | 273.6 | 273.6 | 273.6 | 0.0 | 99.63 Neigh | 0.078139 | 0.078139 | 0.078139 | 0.0 | 0.03 Comm | 0.14621 | 0.14621 | 0.14621 | 0.0 | 0.05 Output | 0.00021765 | 0.00021765 | 0.00021765 | 0.0 | 0.00 Modify | 0.70167 | 0.70167 | 0.70167 | 0.0 | 0.26 Other | | 0.1 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957.00 ave 4957 max 4957 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: 218050.0 ave 218050 max 218050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218050 Ave neighs/atom = 54.512500 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7884.6562 -7884.6562 -8014.5505 -8014.5505 251.28915 251.28915 124144.23 124144.23 11.123737 11.123737 2000 -7894.9437 -7894.9437 -8019.4855 -8019.4855 240.93443 240.93443 124132.81 124132.81 -351.69271 -351.69271 Loop time of 261.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.688 hours/ns, 3.822 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 | 260.7 | 260.7 | 260.7 | 0.0 | 99.63 Neigh | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.04 Comm | 0.12709 | 0.12709 | 0.12709 | 0.0 | 0.05 Output | 0.00021415 | 0.00021415 | 0.00021415 | 0.0 | 0.00 Modify | 0.63463 | 0.63463 | 0.63463 | 0.0 | 0.24 Other | | 0.09538 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4909.00 ave 4909 max 4909 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: 218188.0 ave 218188 max 218188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218188 Ave neighs/atom = 54.547000 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7894.9437 -7894.9437 -8019.4855 -8019.4855 240.93443 240.93443 124132.81 124132.81 -351.69271 -351.69271 3000 -7890.4946 -7890.4946 -8020.4411 -8020.4411 251.39032 251.39032 123934.46 123934.46 253.91289 253.91289 Loop time of 262.22 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.839 hours/ns, 3.814 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 | 261.25 | 261.25 | 261.25 | 0.0 | 99.63 Neigh | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.04 Comm | 0.12744 | 0.12744 | 0.12744 | 0.0 | 0.05 Output | 0.00024698 | 0.00024698 | 0.00024698 | 0.0 | 0.00 Modify | 0.63485 | 0.63485 | 0.63485 | 0.0 | 0.24 Other | | 0.09486 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4918.00 ave 4918 max 4918 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: 218100.0 ave 218100 max 218100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218100 Ave neighs/atom = 54.525000 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7890.4946 -7890.4946 -8020.4411 -8020.4411 251.39032 251.39032 123934.46 123934.46 253.91289 253.91289 4000 -7893.2255 -7893.2255 -8026.0526 -8026.0526 256.96293 256.96293 123929.59 123929.59 2.8276155 2.8276155 Loop time of 263.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.108 hours/ns, 3.800 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 | 262.21 | 262.21 | 262.21 | 0.0 | 99.63 Neigh | 0.11725 | 0.11725 | 0.11725 | 0.0 | 0.04 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.05 Output | 0.00021409 | 0.00021409 | 0.00021409 | 0.0 | 0.00 Modify | 0.63696 | 0.63696 | 0.63696 | 0.0 | 0.24 Other | | 0.09466 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4888.00 ave 4888 max 4888 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: 218024.0 ave 218024 max 218024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218024 Ave neighs/atom = 54.506000 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7893.2255 -7893.2255 -8026.0526 -8026.0526 256.96293 256.96293 123929.59 123929.59 2.8276155 2.8276155 5000 -7888.4022 -7888.4022 -8019.8465 -8019.8465 254.28799 254.28799 124043.87 124043.87 18.065549 18.065549 Loop time of 261.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.665 hours/ns, 3.823 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 | 260.66 | 260.66 | 260.66 | 0.0 | 99.64 Neigh | 0.07824 | 0.07824 | 0.07824 | 0.0 | 0.03 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.05 Output | 0.00017901 | 0.00017901 | 0.00017901 | 0.0 | 0.00 Modify | 0.63626 | 0.63626 | 0.63626 | 0.0 | 0.24 Other | | 0.09529 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4903.00 ave 4903 max 4903 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: 217906.0 ave 217906 max 217906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217906 Ave neighs/atom = 54.476500 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 251.661025729714, Press = -96.0473547155727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7888.4022 -7888.4022 -8019.8465 -8019.8465 254.28799 254.28799 124043.87 124043.87 18.065549 18.065549 6000 -7890.5596 -7890.5596 -8022.2463 -8022.2463 254.75679 254.75679 124045.49 124045.49 -126.15397 -126.15397 Loop time of 262.67 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.964 hours/ns, 3.807 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 | 261.71 | 261.71 | 261.71 | 0.0 | 99.64 Neigh | 0.078465 | 0.078465 | 0.078465 | 0.0 | 0.03 Comm | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.05 Output | 0.00017758 | 0.00017758 | 0.00017758 | 0.0 | 0.00 Modify | 0.65829 | 0.65829 | 0.65829 | 0.0 | 0.25 Other | | 0.0943 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4961.00 ave 4961 max 4961 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: 217672.0 ave 217672 max 217672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217672 Ave neighs/atom = 54.418000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.587757053404, Press = -11.5917812976969 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7890.5596 -7890.5596 -8022.2463 -8022.2463 254.75679 254.75679 124045.49 124045.49 -126.15397 -126.15397 7000 -7893.1782 -7893.1782 -8023.5005 -8023.5005 252.11719 252.11719 124093.09 124093.09 -429.18227 -429.18227 Loop time of 263.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.078 hours/ns, 3.801 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 | 262.08 | 262.08 | 262.08 | 0.0 | 99.62 Neigh | 0.11746 | 0.11746 | 0.11746 | 0.0 | 0.04 Comm | 0.12639 | 0.12639 | 0.12639 | 0.0 | 0.05 Output | 0.00017606 | 0.00017606 | 0.00017606 | 0.0 | 0.00 Modify | 0.6586 | 0.6586 | 0.6586 | 0.0 | 0.25 Other | | 0.095 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857.00 ave 4857 max 4857 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: 217976.0 ave 217976 max 217976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217976 Ave neighs/atom = 54.494000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.466668118741, Press = 3.69353417985612 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7893.1782 -7893.1782 -8023.5005 -8023.5005 252.11719 252.11719 124093.09 124093.09 -429.18227 -429.18227 8000 -7894.1739 -7894.1739 -8024.592 -8024.592 252.3026 252.3026 123751.01 123751.01 780.44388 780.44388 Loop time of 262.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.960 hours/ns, 3.807 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 | 261.66 | 261.66 | 261.66 | 0.0 | 99.62 Neigh | 0.11789 | 0.11789 | 0.11789 | 0.0 | 0.04 Comm | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.05 Output | 0.00022594 | 0.00022594 | 0.00022594 | 0.0 | 0.00 Modify | 0.65907 | 0.65907 | 0.65907 | 0.0 | 0.25 Other | | 0.09531 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4969.00 ave 4969 max 4969 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: 218052.0 ave 218052 max 218052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218052 Ave neighs/atom = 54.513000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.352860267386, Press = -2.05545604506938 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7894.1739 -7894.1739 -8024.592 -8024.592 252.3026 252.3026 123751.01 123751.01 780.44388 780.44388 9000 -7890.8958 -7890.8958 -8022.9872 -8022.9872 255.53983 255.53983 124078.44 124078.44 -297.39129 -297.39129 Loop time of 262.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 73.049 hours/ns, 3.803 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 | 261.98 | 261.98 | 261.98 | 0.0 | 99.62 Neigh | 0.11742 | 0.11742 | 0.11742 | 0.0 | 0.04 Comm | 0.12726 | 0.12726 | 0.12726 | 0.0 | 0.05 Output | 0.00022099 | 0.00022099 | 0.00022099 | 0.0 | 0.00 Modify | 0.6584 | 0.6584 | 0.6584 | 0.0 | 0.25 Other | | 0.09529 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4818.00 ave 4818 max 4818 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: 217980.0 ave 217980 max 217980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217980 Ave neighs/atom = 54.495000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.036219903709, Press = -4.17413973842775 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7890.8958 -7890.8958 -8022.9872 -8022.9872 255.53983 255.53983 124078.44 124078.44 -297.39129 -297.39129 10000 -7893.8706 -7893.8706 -8022.1557 -8022.1557 248.17624 248.17624 123995.74 123995.74 -8.3942096 -8.3942096 Loop time of 262.336 on 1 procs for 1000 steps with 4000 atoms Performance: 0.329 ns/day, 72.871 hours/ns, 3.812 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 | 261.38 | 261.38 | 261.38 | 0.0 | 99.64 Neigh | 0.078417 | 0.078417 | 0.078417 | 0.0 | 0.03 Comm | 0.12489 | 0.12489 | 0.12489 | 0.0 | 0.05 Output | 0.00017957 | 0.00017957 | 0.00017957 | 0.0 | 0.00 Modify | 0.65771 | 0.65771 | 0.65771 | 0.0 | 0.25 Other | | 0.09579 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4857.00 ave 4857 max 4857 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: 217844.0 ave 217844 max 217844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217844 Ave neighs/atom = 54.461000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.959943378045, Press = 0.271466885353658 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7893.8706 -7893.8706 -8022.1557 -8022.1557 248.17624 248.17624 123995.74 123995.74 -8.3942096 -8.3942096 11000 -7894.1596 -7894.1596 -8024.5624 -8024.5624 252.27306 252.27306 123984.2 123984.2 -66.011859 -66.011859 Loop time of 263.569 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.214 hours/ns, 3.794 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 | 262.61 | 262.61 | 262.61 | 0.0 | 99.64 Neigh | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.03 Comm | 0.12739 | 0.12739 | 0.12739 | 0.0 | 0.05 Output | 0.00017696 | 0.00017696 | 0.00017696 | 0.0 | 0.00 Modify | 0.66046 | 0.66046 | 0.66046 | 0.0 | 0.25 Other | | 0.09508 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4965.00 ave 4965 max 4965 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: 217720.0 ave 217720 max 217720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217720 Ave neighs/atom = 54.430000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 252.848543440654, Press = -1.41826415513827 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7894.1596 -7894.1596 -8024.5624 -8024.5624 252.27306 252.27306 123984.2 123984.2 -66.011859 -66.011859 12000 -7896.6504 -7896.6504 -8024.7124 -8024.7124 247.74464 247.74464 124001.1 124001.1 -174.23008 -174.23008 Loop time of 263.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.230 hours/ns, 3.793 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 | 262.63 | 262.63 | 262.63 | 0.0 | 99.62 Neigh | 0.11762 | 0.11762 | 0.11762 | 0.0 | 0.04 Comm | 0.12565 | 0.12565 | 0.12565 | 0.0 | 0.05 Output | 0.00017668 | 0.00017668 | 0.00017668 | 0.0 | 0.00 Modify | 0.65878 | 0.65878 | 0.65878 | 0.0 | 0.25 Other | | 0.09474 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4957.00 ave 4957 max 4957 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: 217756.0 ave 217756 max 217756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217756 Ave neighs/atom = 54.439000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 252.875770071079, Press = -1.49752801623744 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7896.6504 -7896.6504 -8024.7124 -8024.7124 247.74464 247.74464 124001.1 124001.1 -174.23008 -174.23008 13000 -7888.4568 -7888.4568 -8019.5151 -8019.5151 253.54112 253.54112 123983.79 123983.79 278.77471 278.77471 Loop time of 262.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.330 ns/day, 72.834 hours/ns, 3.814 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 | 261.24 | 261.24 | 261.24 | 0.0 | 99.63 Neigh | 0.078515 | 0.078515 | 0.078515 | 0.0 | 0.03 Comm | 0.12708 | 0.12708 | 0.12708 | 0.0 | 0.05 Output | 0.0002166 | 0.0002166 | 0.0002166 | 0.0 | 0.00 Modify | 0.65878 | 0.65878 | 0.65878 | 0.0 | 0.25 Other | | 0.09509 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4887.00 ave 4887 max 4887 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: 218004.0 ave 218004 max 218004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218004 Ave neighs/atom = 54.501000 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.026813028816, Press = 0.311782312310414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.229 | 4.229 | 4.229 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7888.4568 -7888.4568 -8019.5151 -8019.5151 253.54112 253.54112 123983.79 123983.79 278.77471 278.77471 14000 -7893.9758 -7893.9758 -8025.4268 -8025.4268 254.30088 254.30088 123869.2 123869.2 287.67435 287.67435 Loop time of 263.084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.328 ns/day, 73.079 hours/ns, 3.801 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 | 262.08 | 262.08 | 262.08 | 0.0 | 99.62 Neigh | 0.11749 | 0.11749 | 0.11749 | 0.0 | 0.04 Comm | 0.12788 | 0.12788 | 0.12788 | 0.0 | 0.05 Output | 0.00017857 | 0.00017857 | 0.00017857 | 0.0 | 0.00 Modify | 0.6581 | 0.6581 | 0.6581 | 0.0 | 0.25 Other | | 0.09505 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4838.00 ave 4838 max 4838 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: 217724.0 ave 217724 max 217724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 217724 Ave neighs/atom = 54.431000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.122301628071, Press = -3.5236572189699 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7893.9758 -7893.9758 -8025.4268 -8025.4268 254.30088 254.30088 123869.2 123869.2 287.67435 287.67435 15000 -7895.5794 -7895.5794 -8024.3468 -8024.3468 249.1093 .57742 124824.78 124824.78 -606.80104 -606.80104 Loop time of 257.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.335 ns/day, 71.555 hours/ns, 3.882 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 | 256.55 | 256.55 | 256.55 | 0.0 | 99.59 Neigh | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.06 Comm | 0.12848 | 0.12848 | 0.12848 | 0.0 | 0.05 Output | 0.00040755 | 0.00040755 | 0.00040755 | 0.0 | 0.00 Modify | 0.66743 | 0.66743 | 0.66743 | 0.0 | 0.26 Other | | 0.09623 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872.00 ave 4872 max 4872 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: 218408.0 ave 218408 max 218408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218408 Ave neighs/atom = 54.602000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.287804572937, Press = -0.951703540031793 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7826.3028 -7826.3028 -7988.9115 -7988.9115 314.57742 314.57742 124824.78 124824.78 -606.80104 -606.80104 16000 -7827.7355 -7827.7355 -7991.1506 -7991.1506 316.13749 316.13749 124676.99 124676.99 -156.65902 -156.65902 Loop time of 260.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.331 ns/day, 72.433 hours/ns, 3.835 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 | 259.73 | 259.73 | 259.73 | 0.0 | 99.61 Neigh | 0.11797 | 0.11797 | 0.11797 | 0.0 | 0.05 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.05 Output | 0.00017987 | 0.00017987 | 0.00017987 | 0.0 | 0.00 Modify | 0.68413 | 0.68413 | 0.68413 | 0.0 | 0.26 Other | | 0.09685 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4824.00 ave 4824 max 4824 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: 218288.0 ave 218288 max 218288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218288 Ave neighs/atom = 54.572000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.321029162115, Press = -0.613728879518134 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7827.7355 -7827.7355 -7991.1506 -7991.1506 316.13749 316.13749 124676.99 124676.99 -156.65902 -156.65902 17000 -7826.7339 -7826.7339 -7989.5417 -7989.5417 314.96262 314.96262 124596.33 124596.33 226.24027 226.24027 Loop time of 280.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.308 ns/day, 77.845 hours/ns, 3.568 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 | 279.12 | 279.12 | 279.12 | 0.0 | 99.60 Neigh | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.04 Comm | 0.13756 | 0.13756 | 0.13756 | 0.0 | 0.05 Output | 0.00017804 | 0.00017804 | 0.00017804 | 0.0 | 0.00 Modify | 0.75841 | 0.75841 | 0.75841 | 0.0 | 0.27 Other | | 0.1008 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4741.00 ave 4741 max 4741 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: 218212.0 ave 218212 max 218212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218212 Ave neighs/atom = 54.553000 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.374070721344, Press = -0.111413263014027 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7826.7339 -7826.7339 -7989.5417 -7989.5417 314.96262 314.96262 124596.33 124596.33 226.24027 226.24027 18000 -7828.4375 -7828.4375 -7993.1467 -7993.1467 318.64115 318.64115 124475.86 124475.86 420.74173 420.74173 Loop time of 259.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.334 ns/day, 71.958 hours/ns, 3.860 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 | 257.99 | 257.99 | 257.99 | 0.0 | 99.59 Neigh | 0.15805 | 0.15805 | 0.15805 | 0.0 | 0.06 Comm | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.05 Output | 0.00018019 | 0.00018019 | 0.00018019 | 0.0 | 0.00 Modify | 0.67354 | 0.67354 | 0.67354 | 0.0 | 0.26 Other | | 0.09533 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4872.00 ave 4872 max 4872 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: 218540.0 ave 218540 max 218540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218540 Ave neighs/atom = 54.635000 Neighbor list builds = 4 Dangerous builds = 0 124653.344955317 LAMMPS calculation completed 484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7807.8235 -7807.8235 -7977.1855 -7977.1855 327.64215 327.64215 124903.12 124903.12 -77.995469 -77.995469 19000 -7801.7815 -7801.7815 -7977.5816 -7977.5816 340.09715 340.09715 124818.29 124818.29 249.81852 249.81852 Loop time of 255.852 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.070 hours/ns, 3.909 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 | 254.81 | 254.81 | 254.81 | 0.0 | 99.59 Neigh | 0.15718 | 0.15718 | 0.15718 | 0.0 | 0.06 Comm | 0.12631 | 0.12631 | 0.12631 | 0.0 | 0.05 Output | 0.0001763 | 0.0001763 | 0.0001763 | 0.0 | 0.00 Modify | 0.66384 | 0.66384 | 0.66384 | 0.0 | 0.26 Other | | 0.09497 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4739.00 ave 4739 max 4739 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: 218550.0 ave 218550 max 218550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218550 Ave neighs/atom = 54.637500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.067904944835, Press = 0.317628637983968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7801.7815 -7801.7815 -7977.5816 -7977.5816 340.09715 340.09715 124818.29 124818.29 249.81852 249.81852 20000 -7799.5866 -7799.5866 -7973.9779 -7973.9779 337.37179 337.37179 125091.78 125091.78 -503.56161 -503.56161 Loop time of 256.291 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.192 hours/ns, 3.902 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 | 255.25 | 255.25 | 255.25 | 0.0 | 99.59 Neigh | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.06 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.05 Output | 0.00017477 | 0.00017477 | 0.00017477 | 0.0 | 0.00 Modify | 0.66339 | 0.66339 | 0.66339 | 0.0 | 0.26 Other | | 0.09607 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4850.00 ave 4850 max 4850 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: 218382.0 ave 218382 max 218382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218382 Ave neighs/atom = 54.595500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.122393365886, Press = -0.437101982489587 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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 (min/avg/max) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7799.5866 -7799.5866 -7973.9779 -7973.9779 337.37179 337.37179 125091.78 125091.78 -503.56161 -503.56161 21000 -7796.6632 -7796.6632 -7972.4352 -7972.4352 340.04285 340.04285 125182.37 125182.37 -709.47444 -709.47444 Loop time of 256.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.156 hours/ns, 3.904 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 | 255.12 | 255.12 | 255.12 | 0.0 | 99.59 Neigh | 0.15723 | 0.15723 | 0.15723 | 0.0 | 0.06 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.05 Output | 0.00017514 | 0.00017514 | 0.00017514 | 0.0 | 0.00 Modify | 0.66259 | 0.66259 | 0.66259 | 0.0 | 0.26 Other | | 0.09609 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4758.00 ave 4758 max 4758 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: 218412.0 ave 218412 max 218412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218412 Ave neighs/atom = 54.603000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.103341560636, Press = 0.621911471733707 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7796.6632 -7796.6632 -7972.4352 -7972.4352 340.04285 340.04285 125182.37 125182.37 -709.47444 -709.47444 22000 -7801.7058 -7801.7058 -7976.5595 -7976.5595 338.2664 338.2664 125019.16 125019.16 -424.50243 -424.50243 Loop time of 255.056 on 1 procs for 1000 steps with 4000 atoms Performance: 0.339 ns/day, 70.849 hours/ns, 3.921 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 | 254.01 | 254.01 | 254.01 | 0.0 | 99.59 Neigh | 0.15716 | 0.15716 | 0.15716 | 0.0 | 0.06 Comm | 0.12608 | 0.12608 | 0.12608 | 0.0 | 0.05 Output | 0.00022375 | 0.00022375 | 0.00022375 | 0.0 | 0.00 Modify | 0.66477 | 0.66477 | 0.66477 | 0.0 | 0.26 Other | | 0.09453 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4832.00 ave 4832 max 4832 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: 218416.0 ave 218416 max 218416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218416 Ave neighs/atom = 54.604000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.157928750429, Press = 0.538462535216013 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7801.7058 -7801.7058 -7976.5595 -7976.5595 338.2664 338.2664 125019.16 125019.16 -424.50243 -424.50243 23000 -7803.6249 -7803.6249 -7976.3396 -7976.3396 334.12833 334.12833 124930.16 124930.16 -52.519309 -52.519309 Loop time of 256.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.337 ns/day, 71.179 hours/ns, 3.902 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 | 255.21 | 255.21 | 255.21 | 0.0 | 99.60 Neigh | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.06 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.05 Output | 0.00017721 | 0.00017721 | 0.00017721 | 0.0 | 0.00 Modify | 0.66038 | 0.66038 | 0.66038 | 0.0 | 0.26 Other | | 0.09466 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4836.00 ave 4836 max 4836 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: 218376.0 ave 218376 max 218376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218376 Ave neighs/atom = 54.594000 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.119000421161, Press = 0.451482815042388 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7803.6249 -7803.6249 -7976.3396 -7976.3396 334.12833 334.12833 124930.16 124930.16 -52.519309 -52.519309 24000 -7802.5482 -7802.5482 -7974.0607 -7974.0607 331.8026 331.8026 125020.39 125020.39 -271.19196 -271.19196 Loop time of 255.45 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 70.958 hours/ns, 3.915 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 | 254.42 | 254.42 | 254.42 | 0.0 | 99.60 Neigh | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.06 Comm | 0.12234 | 0.12234 | 0.12234 | 0.0 | 0.05 Output | 0.00017592 | 0.00017592 | 0.00017592 | 0.0 | 0.00 Modify | 0.65823 | 0.65823 | 0.65823 | 0.0 | 0.26 Other | | 0.09513 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4728.00 ave 4728 max 4728 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: 218566.0 ave 218566 max 218566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218566 Ave neighs/atom = 54.641500 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.117548893902, Press = 0.238844750344124 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 4.228 | 4.228 | 4.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7802.5482 -7802.5482 -7974.0607 -7974.0607 331.8026 331.8026 125020.39 125020.39 -271.19196 -271.19196 25000 -7806.2561 -7806.2561 -7979.7824 -7979.7824 335.69843 335.69843 124705.77 124705.77 534.68052 534.68052 Loop time of 255.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.338 ns/day, 71.003 hours/ns, 3.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.57 | 254.57 | 254.57 | 0.0 | 99.59 Neigh | 0.15702 | 0.15702 | 0.15702 | 0.0 | 0.06 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.05 Output | 0.00017442 | 0.00017442 | 0.00017442 | 0.0 | 0.00 Modify | 0.6605 | 0.6605 | 0.6605 | 0.0 | 0.26 Other | | 0.09528 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4807.00 ave 4807 max 4807 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: 218438.0 ave 218438 max 218438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218438 Ave neighs/atom = 54.609500 Neighbor list builds = 4 Dangerous builds = 0 124883.708881384 LAMMPS calculation completed