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 = 3.0310889 3.0310889 3.0310889 Created orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.310889 30.310889 30.310889) create_atoms CPU = 0.000 seconds Initial system volume: 27848.1293284656 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_046547823135_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 = 8 ghost atom cutoff = 8 binsize = 4, 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 -10534.588 -10534.588 -10600 -10600 253.15 253.15 27848.129 27848.129 2508.8731 2508.8731 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97372 259.97372 27977.221 27977.221 1837.3906 1837.3906 Loop time of 69.219 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.228 hours/ns, 14.447 timesteps/s, 28.894 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.13 | 69.13 | 69.13 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020459 | 0.020459 | 0.020459 | 0.0 | 0.03 Output | 8.2495e-05 | 8.2495e-05 | 8.2495e-05 | 0.0 | 0.00 Modify | 0.062095 | 0.062095 | 0.062095 | 0.0 | 0.09 Other | | 0.00682 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.175454640775, Press = -33.217186723194 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 4.577 | 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 1000 -10463.45 -10463.45 -10530.625 -10530.625 259.97372 259.97372 27977.221 27977.221 1837.3906 1837.3906 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.82567 259.82567 28018.313 28018.313 411.39541 411.39541 Loop time of 69.4787 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.300 hours/ns, 14.393 timesteps/s, 28.786 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.391 | 69.391 | 69.391 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019336 | 0.019336 | 0.019336 | 0.0 | 0.03 Output | 5.4743e-05 | 5.4743e-05 | 5.4743e-05 | 0.0 | 0.00 Modify | 0.061887 | 0.061887 | 0.061887 | 0.0 | 0.09 Other | | 0.006033 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 325074 ave 325074 max 325074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325074 Ave neighs/atom = 162.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987811224848, Press = -6.26165782060088 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 = 8 ghost atom cutoff = 8 binsize = 4, 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) = 4.577 | 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 2000 -10458.615 -10458.615 -10525.752 -10525.752 259.82567 259.82567 28018.313 28018.313 411.39541 411.39541 3000 -10460.535 -10460.535 -10527.284 -10527.284 258.32621 258.32621 28014.684 28014.684 120.425 120.425 Loop time of 69.7753 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.382 hours/ns, 14.332 timesteps/s, 28.663 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.688 | 69.688 | 69.688 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01939 | 0.01939 | 0.01939 | 0.0 | 0.03 Output | 4.269e-05 | 4.269e-05 | 4.269e-05 | 0.0 | 0.00 Modify | 0.062031 | 0.062031 | 0.062031 | 0.0 | 0.09 Other | | 0.006068 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 324210 ave 324210 max 324210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324210 Ave neighs/atom = 162.105 Neighbor list builds = 0 Dangerous builds = 0 28008.7929093011 LAMMPS calculation completed