LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777) create_atoms CPU = 0.001 seconds Initial system volume: 44984.2265010191 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 Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_856956178669_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 9.506 | 9.506 | 9.506 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58698.255 -58698.255 -58960 -58960 253.15 253.15 44984.227 44984.227 6214.8211 6214.8211 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.4614 243.4614 45226.506 45226.506 1545.5332 1545.5332 Loop time of 62.7308 on 1 procs for 1000 steps with 8000 atoms Performance: 1.377 ns/day, 17.425 hours/ns, 15.941 timesteps/s, 127.529 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.366 | 62.366 | 62.366 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049373 | 0.049373 | 0.049373 | 0.0 | 0.08 Output | 0.00016719 | 0.00016719 | 0.00016719 | 0.0 | 0.00 Modify | 0.27999 | 0.27999 | 0.27999 | 0.0 | 0.45 Other | | 0.03505 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521274277936, Press = 178.141259719795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.4614 243.4614 45226.506 45226.506 1545.5332 1545.5332 2000 -58434.942 -58434.942 -58692.434 -58692.434 249.03611 249.03611 45246.129 45246.129 -595.22106 -595.22106 Loop time of 65.344 on 1 procs for 1000 steps with 8000 atoms Performance: 1.322 ns/day, 18.151 hours/ns, 15.304 timesteps/s, 122.429 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.971 | 64.971 | 64.971 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048529 | 0.048529 | 0.048529 | 0.0 | 0.07 Output | 9.6721e-05 | 9.6721e-05 | 9.6721e-05 | 0.0 | 0.00 Modify | 0.28964 | 0.28964 | 0.28964 | 0.0 | 0.44 Other | | 0.03456 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01379e+06 ave 1.01379e+06 max 1.01379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013794 Ave neighs/atom = 126.72425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.515684118723, Press = 11.3942966628398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58434.942 -58434.942 -58692.434 -58692.434 249.03611 249.03611 45246.129 45246.129 -595.22106 -595.22106 3000 -58430.32 -58430.32 -58693.005 -58693.005 254.05949 254.05949 45264.269 45264.269 -2253.0349 -2253.0349 Loop time of 62.8771 on 1 procs for 1000 steps with 8000 atoms Performance: 1.374 ns/day, 17.466 hours/ns, 15.904 timesteps/s, 127.232 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.51 | 62.51 | 62.51 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04685 | 0.04685 | 0.04685 | 0.0 | 0.07 Output | 0.00010033 | 0.00010033 | 0.00010033 | 0.0 | 0.00 Modify | 0.28685 | 0.28685 | 0.28685 | 0.0 | 0.46 Other | | 0.03363 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01225e+06 ave 1.01225e+06 max 1.01225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012248 Ave neighs/atom = 126.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.281727851277, Press = 5.28415505742855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 10.14 | 10.14 | 10.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58430.32 -58430.32 -58693.005 -58693.005 254.05949 254.05949 45264.269 45264.269 -2253.0349 -2253.0349 4000 -58432.825 -58432.825 -58698 -58698 256.46746 256.46746 45236.183 45236.183 112.38116 112.38116 Loop time of 62.5159 on 1 procs for 1000 steps with 8000 atoms Performance: 1.382 ns/day, 17.366 hours/ns, 15.996 timesteps/s, 127.967 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.152 | 62.152 | 62.152 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04618 | 0.04618 | 0.04618 | 0.0 | 0.07 Output | 9.9266e-05 | 9.9266e-05 | 9.9266e-05 | 0.0 | 0.00 Modify | 0.28459 | 0.28459 | 0.28459 | 0.0 | 0.46 Other | | 0.0332 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01075e+06 ave 1.01075e+06 max 1.01075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1010752 Ave neighs/atom = 126.344 Neighbor list builds = 0 Dangerous builds = 0 45239.6110228391 LAMMPS calculation completed