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 = 3.0298695 3.0298695 3.0298695 Created orthogonal box = (0 0 0) to (30.298695 30.298695 30.298695) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (30.298695 30.298695 30.298695) create_atoms CPU = 0.000 seconds Initial system volume: 27814.5315137908 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_249706810527_005#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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -9956.5586 -9956.5586 -10032.306 -10032.306 293.15 293.15 27814.532 27814.532 2908.803 2908.803 1000 -9885.4965 -9885.4965 -9960.4091 -9960.4091 289.91953 289.91953 27865.411 27865.411 -2498.3086 -2498.3086 Loop time of 4.47148 on 1 procs for 1000 steps with 2000 atoms Performance: 19.322 ns/day, 1.242 hours/ns, 223.640 timesteps/s, 447.279 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 | 4.3794 | 4.3794 | 4.3794 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016156 | 0.016156 | 0.016156 | 0.0 | 0.36 Output | 6.1786e-05 | 6.1786e-05 | 6.1786e-05 | 0.0 | 0.00 Modify | 0.069784 | 0.069784 | 0.069784 | 0.0 | 1.56 Other | | 0.006065 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.405750028231, Press = 43.3486175227386 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9885.4965 -9885.4965 -9960.4091 -9960.4091 289.91953 289.91953 27865.411 27865.411 -2498.3086 -2498.3086 2000 -9889.4184 -9889.4184 -9964.92 -9964.92 292.19889 292.19889 27824.719 27824.719 213.59002 213.59002 Loop time of 4.33673 on 1 procs for 1000 steps with 2000 atoms Performance: 19.923 ns/day, 1.205 hours/ns, 230.589 timesteps/s, 461.177 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 | 4.2567 | 4.2567 | 4.2567 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013831 | 0.013831 | 0.013831 | 0.0 | 0.32 Output | 3.2932e-05 | 3.2932e-05 | 3.2932e-05 | 0.0 | 0.00 Modify | 0.061047 | 0.061047 | 0.061047 | 0.0 | 1.41 Other | | 0.005114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 230716 ave 230716 max 230716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230716 Ave neighs/atom = 115.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830673826354, Press = 7.26071881193546 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9889.4184 -9889.4184 -9964.92 -9964.92 292.19889 292.19889 27824.719 27824.719 213.59002 213.59002 3000 -9888.3844 -9888.3844 -9965.2849 -9965.2849 297.6132 297.6132 27830.694 27830.694 -10.080768 -10.080768 Loop time of 4.34151 on 1 procs for 1000 steps with 2000 atoms Performance: 19.901 ns/day, 1.206 hours/ns, 230.335 timesteps/s, 460.670 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 | 4.2626 | 4.2626 | 4.2626 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013827 | 0.013827 | 0.013827 | 0.0 | 0.32 Output | 3.5497e-05 | 3.5497e-05 | 3.5497e-05 | 0.0 | 0.00 Modify | 0.059935 | 0.059935 | 0.059935 | 0.0 | 1.38 Other | | 0.00511 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 230468 ave 230468 max 230468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230468 Ave neighs/atom = 115.234 Neighbor list builds = 0 Dangerous builds = 0 27827.2641034917 LAMMPS calculation completed