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 = 3.5199998 3.5199998 3.5199998 Created orthogonal box = (0 0 0) to (35.199998 35.199998 35.199998) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.199998 35.199998 35.199998) create_atoms CPU = 0.001 seconds Initial system volume: 43614.201530518 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_580571659842_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.202 43614.202 3964.3847 3964.3847 1000 -17465.102 -17465.102 -17627.742 -17627.742 314.6366 314.6366 44222.196 44222.196 1002.0223 1002.0223 Loop time of 5.80904 on 1 procs for 1000 steps with 4000 atoms Performance: 14.873 ns/day, 1.614 hours/ns, 172.146 timesteps/s, 688.582 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6397 | 5.6397 | 5.6397 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023206 | 0.023206 | 0.023206 | 0.0 | 0.40 Output | 0.00011737 | 0.00011737 | 0.00011737 | 0.0 | 0.00 Modify | 0.13358 | 0.13358 | 0.13358 | 0.0 | 2.30 Other | | 0.01243 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.128685785591, Press = -36.401437918829 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17465.102 -17465.102 -17627.742 -17627.742 314.6366 314.6366 44222.196 44222.196 1002.0223 1002.0223 2000 -17466.611 -17466.611 -17629.575 -17629.575 315.26648 315.26648 44254.243 44254.243 -499.19314 -499.19314 Loop time of 8.97208 on 1 procs for 1000 steps with 4000 atoms Performance: 9.630 ns/day, 2.492 hours/ns, 111.457 timesteps/s, 445.828 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 | 8.7981 | 8.7981 | 8.7981 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 0.26 Output | 6.945e-05 | 6.945e-05 | 6.945e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 1.54 Other | | 0.01219 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 530520 ave 530520 max 530520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530520 Ave neighs/atom = 132.63 Neighbor list builds = 0 Dangerous builds = 0 44229.1377558069 LAMMPS calculation completed d