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 = 2.8769563 2.8769563 2.8769563 Created orthogonal box = (0 0 0) to (28.769563 28.769563 28.769563) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.769563 28.769563 28.769563) create_atoms CPU = 0.000 seconds Initial system volume: 23812.2157317428 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_245813471114_004#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 = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.794355, bins = 7 7 7 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) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7605.7013 -7605.7013 -7676.2809 -7676.2809 273.15 273.15 23812.216 23812.216 3165.902 3165.902 1000 -7534.1383 -7534.1383 -7604.586 -7604.586 272.64012 272.64012 24018.904 24018.904 -7.3250248 -7.3250248 Loop time of 9.35578 on 1 procs for 1000 steps with 2000 atoms Performance: 9.235 ns/day, 2.599 hours/ns, 106.886 timesteps/s, 213.772 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2618 | 9.2618 | 9.2618 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 0.26 Output | 6.7927e-05 | 6.7927e-05 | 6.7927e-05 | 0.0 | 0.00 Modify | 0.062208 | 0.062208 | 0.062208 | 0.0 | 0.66 Other | | 0.007152 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129978623392, Press = -32.929786188484 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 = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.794355, bins = 7 7 7 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7534.1383 -7534.1383 -7604.586 -7604.586 272.64012 272.64012 24018.904 24018.904 -7.3250248 -7.3250248 2000 -7532.9274 -7532.9274 -7603.7323 -7603.7323 274.02255 274.02255 24050.167 24050.167 -2874.8257 -2874.8257 Loop time of 9.48045 on 1 procs for 1000 steps with 2000 atoms Performance: 9.113 ns/day, 2.633 hours/ns, 105.480 timesteps/s, 210.961 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 | 9.3785 | 9.3785 | 9.3785 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025166 | 0.025166 | 0.025166 | 0.0 | 0.27 Output | 7.0873e-05 | 7.0873e-05 | 7.0873e-05 | 0.0 | 0.00 Modify | 0.068719 | 0.068719 | 0.068719 | 0.0 | 0.72 Other | | 0.007985 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 629700 ave 629700 max 629700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629700 Ave neighs/atom = 314.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.293528147914, Press = -8.55889274433084 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 = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.794355, bins = 7 7 7 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7532.9274 -7532.9274 -7603.7323 -7603.7323 274.02255 274.02255 24050.167 24050.167 -2874.8257 -2874.8257 3000 -7535.406 -7535.406 -7603.9783 -7603.9783 265.38192 265.38192 24012.097 24012.097 297.46292 297.46292 Loop time of 9.47777 on 1 procs for 1000 steps with 2000 atoms Performance: 9.116 ns/day, 2.633 hours/ns, 105.510 timesteps/s, 211.020 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 | 9.3744 | 9.3744 | 9.3744 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025171 | 0.025171 | 0.025171 | 0.0 | 0.27 Output | 6.373e-05 | 6.373e-05 | 6.373e-05 | 0.0 | 0.00 Modify | 0.069971 | 0.069971 | 0.069971 | 0.0 | 0.74 Other | | 0.008136 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 632392 ave 632392 max 632392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632392 Ave neighs/atom = 316.196 Neighbor list builds = 0 Dangerous builds = 0 24013.4813704138 LAMMPS calculation completed