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 = 2.9385731 2.9385731 2.9385731 Created orthogonal box = (0 0 0) to (29.385731 29.385731 29.385731) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (29.385731 29.385731 29.385731) create_atoms CPU = 0.000 seconds Initial system volume: 25375.2010949908 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_677715648236_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.196 | 4.196 | 4.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6964.5054 -6964.5054 -7045.4205 -7045.4205 313.15 313.15 25375.201 25375.201 3405.9462 3405.9462 1000 -7059.7362 -7059.7362 -7140.681 -7140.681 313.26458 313.26458 24146.105 24146.105 -1175.3485 -1175.3485 Loop time of 5.6718 on 1 procs for 1000 steps with 2000 atoms Performance: 15.233 ns/day, 1.576 hours/ns, 176.311 timesteps/s, 352.622 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 | 5.5298 | 5.5298 | 5.5298 | 0.0 | 97.50 Neigh | 0.046411 | 0.046411 | 0.046411 | 0.0 | 0.82 Comm | 0.021089 | 0.021089 | 0.021089 | 0.0 | 0.37 Output | 8.7525e-05 | 8.7525e-05 | 8.7525e-05 | 0.0 | 0.00 Modify | 0.066752 | 0.066752 | 0.066752 | 0.0 | 1.18 Other | | 0.007623 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5208 ave 5208 max 5208 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: 306238 ave 306238 max 306238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306238 Ave neighs/atom = 153.119 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 314.161914458678, Press = -32.0234600204244 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7059.7362 -7059.7362 -7140.681 -7140.681 313.26458 313.26458 24146.105 24146.105 -1175.3485 -1175.3485 2000 -7109.4045 -7109.4045 -7189.7712 -7189.7712 311.02746 311.02746 23577.706 23577.706 1264.9599 1264.9599 Loop time of 5.91705 on 1 procs for 1000 steps with 2000 atoms Performance: 14.602 ns/day, 1.644 hours/ns, 169.003 timesteps/s, 338.006 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 | 5.7847 | 5.7847 | 5.7847 | 0.0 | 97.76 Neigh | 0.036131 | 0.036131 | 0.036131 | 0.0 | 0.61 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 0.34 Output | 5.9091e-05 | 5.9091e-05 | 5.9091e-05 | 0.0 | 0.00 Modify | 0.06917 | 0.06917 | 0.06917 | 0.0 | 1.17 Other | | 0.007183 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5133 ave 5133 max 5133 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: 311826 ave 311826 max 311826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311826 Ave neighs/atom = 155.913 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 314.167464558309, Press = 7.82710509654942 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, 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) = 4.575 | 4.575 | 4.575 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7109.4045 -7109.4045 -7189.7712 -7189.7712 311.02746 311.02746 23577.706 23577.706 1264.9599 1264.9599 3000 -7115.5265 -7115.5265 -7196.0008 -7196.0008 311.44385 311.44385 23597.272 23597.272 436.87165 436.87165 Loop time of 5.86981 on 1 procs for 1000 steps with 2000 atoms Performance: 14.719 ns/day, 1.631 hours/ns, 170.363 timesteps/s, 340.727 katom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7681 | 5.7681 | 5.7681 | 0.0 | 98.27 Neigh | 0.0088619 | 0.0088619 | 0.0088619 | 0.0 | 0.15 Comm | 0.018862 | 0.018862 | 0.018862 | 0.0 | 0.32 Output | 9.012e-05 | 9.012e-05 | 9.012e-05 | 0.0 | 0.00 Modify | 0.067328 | 0.067328 | 0.067328 | 0.0 | 1.15 Other | | 0.006561 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5182 ave 5182 max 5182 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: 311592 ave 311592 max 311592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311592 Ave neighs/atom = 155.796 Neighbor list builds = 1 Dangerous builds = 0 23716.0574684162 LAMMPS calculation completed