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 = 3.5564776 3.5564776 3.5564776 Created orthogonal box = (0 0 0) to (35.564776 35.564776 35.564776) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.564776 35.564776 35.564776) create_atoms CPU = 0.002 seconds Initial system volume: 44984.2233911352 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_110119204723_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 13.41 | 13.41 | 13.41 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 44984.223 44984.223 6215.0274 6215.0274 1000 -58434.665 -58434.665 -58686.392 -58686.392 243.46141 243.46141 45226.507 45226.507 1545.4179 1545.4179 Loop time of 167.156 on 1 procs for 1000 steps with 8000 atoms Performance: 0.517 ns/day, 46.432 hours/ns, 5.982 timesteps/s, 47.860 katom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.81 | 166.81 | 166.81 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061302 | 0.061302 | 0.061302 | 0.0 | 0.04 Output | 0.00015808 | 0.00015808 | 0.00015808 | 0.0 | 0.00 Modify | 0.25408 | 0.25408 | 0.25408 | 0.0 | 0.15 Other | | 0.03407 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.904e+06 ave 1.904e+06 max 1.904e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1904000 Ave neighs/atom = 238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.521275081752, Press = 178.15381594738 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 13.66 | 13.66 | 13.66 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 -58686.392 243.46141 243.46141 45226.507 45226.507 1545.4179 1545.4179 2000 -58434.941 -58434.941 -58692.422 -58692.422 249.02589 249.02589 45246.053 45246.053 -587.08067 -587.08067 Loop time of 186.221 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.728 hours/ns, 5.370 timesteps/s, 42.960 katom-step/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 | 185.87 | 185.87 | 185.87 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05747 | 0.05747 | 0.05747 | 0.0 | 0.03 Output | 8.0741e-05 | 8.0741e-05 | 8.0741e-05 | 0.0 | 0.00 Modify | 0.2611 | 0.2611 | 0.2611 | 0.0 | 0.14 Other | | 0.03417 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94605e+06 ave 1.94605e+06 max 1.94605e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1946054 Ave neighs/atom = 243.25675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.504714706247, Press = 11.4175854295637 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 13.66 | 13.66 | 13.66 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58434.941 -58434.941 -58692.422 -58692.422 249.02589 249.02589 45246.053 45246.053 -587.08067 -587.08067 3000 -58427.16 -58427.16 -58691.343 -58691.343 255.50772 255.50772 45265.985 45265.985 -2264.3461 -2264.3461 Loop time of 182.652 on 1 procs for 1000 steps with 8000 atoms Performance: 0.473 ns/day, 50.737 hours/ns, 5.475 timesteps/s, 43.799 katom-step/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 | 182.32 | 182.32 | 182.32 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050376 | 0.050376 | 0.050376 | 0.0 | 0.03 Output | 7.5882e-05 | 7.5882e-05 | 7.5882e-05 | 0.0 | 0.00 Modify | 0.24984 | 0.24984 | 0.24984 | 0.0 | 0.14 Other | | 0.0287 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94316e+06 ave 1.94316e+06 max 1.94316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1943158 Ave neighs/atom = 242.89475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.342469521004, Press = 5.11021212279588 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 13.66 | 13.66 | 13.66 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58427.16 -58427.16 -58691.343 -58691.343 255.50772 255.50772 45265.985 45265.985 -2264.3461 -2264.3461 4000 -58433.918 -58433.918 -58699.244 -58699.244 256.61325 256.61325 45235.512 45235.512 92.811993 92.811993 Loop time of 181.09 on 1 procs for 1000 steps with 8000 atoms Performance: 0.477 ns/day, 50.303 hours/ns, 5.522 timesteps/s, 44.177 katom-step/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 | 180.77 | 180.77 | 180.77 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047239 | 0.047239 | 0.047239 | 0.0 | 0.03 Output | 0.00010367 | 0.00010367 | 0.00010367 | 0.0 | 0.00 Modify | 0.24553 | 0.24553 | 0.24553 | 0.0 | 0.14 Other | | 0.02559 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12817 ave 12817 max 12817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.94196e+06 ave 1.94196e+06 max 1.94196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1941964 Ave neighs/atom = 242.7455 Neighbor list builds = 0 Dangerous builds = 0 45239.7931022585 LAMMPS calculation completed