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 = 3.6149602 3.6149602 3.6149602 Created orthogonal box = (0 0 0) to (36.149602 36.149602 36.149602) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.149602 36.149602 36.149602) create_atoms CPU = 0.000 seconds Initial system volume: 47240.071628179 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_950828638160_001#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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.109 -13998.109 -14159.98 -14159.98 313.15 313.15 47240.072 47240.072 3659.9726 3659.9726 1000 -13827.229 -13827.229 -13988.511 -13988.511 312.01061 312.01061 48600.907 48600.907 -835.97017 -835.97017 Loop time of 15.5149 on 1 procs for 1000 steps with 4000 atoms Performance: 5.569 ns/day, 4.310 hours/ns, 64.454 timesteps/s, 257.817 katom-step/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 98.49 Neigh | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.17 Comm | 0.041308 | 0.041308 | 0.041308 | 0.0 | 0.27 Output | 0.00012798 | 0.00012798 | 0.00012798 | 0.0 | 0.00 Modify | 0.14558 | 0.14558 | 0.14558 | 0.0 | 0.94 Other | | 0.02129 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 803244 ave 803244 max 803244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803244 Ave neighs/atom = 200.811 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 312.081760424371, Press = 4.61784716156024 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.229 -13827.229 -13988.511 -13988.511 312.01061 312.01061 48600.907 48600.907 -835.97017 -835.97017 2000 -13821.158 -13821.158 -13984.815 -13984.815 316.60472 316.60472 48649.709 48649.709 -1457.0893 -1457.0893 Loop time of 12.4305 on 1 procs for 1000 steps with 4000 atoms Performance: 6.951 ns/day, 3.453 hours/ns, 80.447 timesteps/s, 321.788 katom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.246 | 12.246 | 12.246 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035512 | 0.035512 | 0.035512 | 0.0 | 0.29 Output | 6.7306e-05 | 6.7306e-05 | 6.7306e-05 | 0.0 | 0.00 Modify | 0.12949 | 0.12949 | 0.12949 | 0.0 | 1.04 Other | | 0.01911 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 805542 ave 805542 max 805542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805542 Ave neighs/atom = 201.3855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.06534302512, Press = -6.88342353399833 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 = 8.3953378 ghost atom cutoff = 8.3953378 binsize = 4.1976689, 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13821.158 -13821.158 -13984.815 -13984.815 316.60472 316.60472 48649.709 48649.709 -1457.0893 -1457.0893 3000 -13819.913 -13819.913 -13986.628 -13986.628 322.52234 322.52234 48570.383 48570.383 160.9368 160.9368 Loop time of 12.3573 on 1 procs for 1000 steps with 4000 atoms Performance: 6.992 ns/day, 3.433 hours/ns, 80.924 timesteps/s, 323.694 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 | 12.175 | 12.175 | 12.175 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035199 | 0.035199 | 0.035199 | 0.0 | 0.28 Output | 8.5571e-05 | 8.5571e-05 | 8.5571e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 1.04 Other | | 0.01841 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 804892 ave 804892 max 804892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804892 Ave neighs/atom = 201.223 Neighbor list builds = 0 Dangerous builds = 0 48584.6567187734 LAMMPS calculation completed