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 = 2.7947814 2.7947814 2.7947814 Created orthogonal box = (0 0 0) to (27.947814 27.947814 27.947814) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (27.947814 27.947814 27.947814) create_atoms CPU = 0.000 seconds Initial system volume: 21829.4861432565 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_657255834688_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 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8218.4043 -8218.4043 -8288.9838 -8288.9838 273.15 273.15 21829.486 21829.486 3453.4807 3453.4807 1000 -8175.6807 -8175.6807 -8246.7429 -8246.7429 275.01799 275.01799 22328.516 22328.516 1991.6699 1991.6699 Loop time of 5.06607 on 1 procs for 1000 steps with 2000 atoms Performance: 17.055 ns/day, 1.407 hours/ns, 197.392 timesteps/s, 394.783 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 | 4.9605 | 4.9605 | 4.9605 | 0.0 | 97.92 Neigh | 0.016996 | 0.016996 | 0.016996 | 0.0 | 0.34 Comm | 0.019539 | 0.019539 | 0.019539 | 0.0 | 0.39 Output | 6.1555e-05 | 6.1555e-05 | 6.1555e-05 | 0.0 | 0.00 Modify | 0.062318 | 0.062318 | 0.062318 | 0.0 | 1.23 Other | | 0.006614 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 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: 342952 ave 342952 max 342952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 342952 Ave neighs/atom = 171.476 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 273.76286222687, Press = 74.4090531798401 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8175.6807 -8175.6807 -8246.7429 -8246.7429 275.01799 275.01799 22328.516 22328.516 1991.6699 1991.6699 2000 -8206.5121 -8206.5121 -8277.2796 -8277.2796 273.87746 273.87746 22212.38 22212.38 1439.2135 1439.2135 Loop time of 5.47621 on 1 procs for 1000 steps with 2000 atoms Performance: 15.777 ns/day, 1.521 hours/ns, 182.608 timesteps/s, 365.216 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 | 5.373 | 5.373 | 5.373 | 0.0 | 98.12 Neigh | 0.017427 | 0.017427 | 0.017427 | 0.0 | 0.32 Comm | 0.018591 | 0.018591 | 0.018591 | 0.0 | 0.34 Output | 4.5184e-05 | 4.5184e-05 | 4.5184e-05 | 0.0 | 0.00 Modify | 0.061059 | 0.061059 | 0.061059 | 0.0 | 1.11 Other | | 0.006089 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5539 ave 5539 max 5539 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: 350304 ave 350304 max 350304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350304 Ave neighs/atom = 175.152 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 272.995515430654, Press = 7.28497207369186 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8206.5121 -8206.5121 -8277.2796 -8277.2796 273.87746 273.87746 22212.38 22212.38 1439.2135 1439.2135 3000 -8208.4711 -8208.4711 -8278.6523 -8278.6523 271.60835 271.60835 22231.697 22231.697 -776.96566 -776.96566 Loop time of 5.95983 on 1 procs for 1000 steps with 2000 atoms Performance: 14.497 ns/day, 1.656 hours/ns, 167.790 timesteps/s, 335.580 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 | 5.867 | 5.867 | 5.867 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 0.34 Output | 6.5012e-05 | 6.5012e-05 | 6.5012e-05 | 0.0 | 0.00 Modify | 0.066494 | 0.066494 | 0.066494 | 0.0 | 1.12 Other | | 0.006175 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529 ave 5529 max 5529 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: 350796 ave 350796 max 350796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350796 Ave neighs/atom = 175.398 Neighbor list builds = 0 Dangerous builds = 0 22255.437176862 LAMMPS calculation completed