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 = 5.3713551 5.3713551 5.3713551 Created orthogonal box = (0 0 0) to (53.713551 53.713551 53.713551) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (53.713551 53.713551 53.713551) create_atoms CPU = 0.000 seconds Initial system volume: 154971.40949241 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_959249795837_003#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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6551.9699 -6551.9699 -6632.885 -6632.885 313.15 313.15 154971.41 154971.41 557.69663 557.69663 1000 -6512.1848 -6512.1848 -6596.3678 -6596.3678 325.79692 325.79692 156186.65 156186.65 -576.45858 -576.45858 Loop time of 8.62943 on 1 procs for 1000 steps with 2000 atoms Performance: 10.012 ns/day, 2.397 hours/ns, 115.883 timesteps/s, 231.765 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 | 8.4358 | 8.4358 | 8.4358 | 0.0 | 97.76 Neigh | 0.070432 | 0.070432 | 0.070432 | 0.0 | 0.82 Comm | 0.03795 | 0.03795 | 0.03795 | 0.0 | 0.44 Output | 8.5891e-05 | 8.5891e-05 | 8.5891e-05 | 0.0 | 0.00 Modify | 0.075109 | 0.075109 | 0.075109 | 0.0 | 0.87 Other | | 0.01009 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 950650 ave 950650 max 950650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 950650 Ave neighs/atom = 475.325 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 313.085019391573, Press = -15.9190946985852 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 = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.26535, bins = 6 6 6 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6512.1848 -6512.1848 -6596.3678 -6596.3678 325.79692 325.79692 156186.65 156186.65 -576.45858 -576.45858 2000 -6554.337 -6554.337 -6635.7525 -6635.7525 315.08643 315.08643 155567.1 155567.1 -168.36223 -168.36223 Loop time of 7.7952 on 1 procs for 1000 steps with 2000 atoms Performance: 11.084 ns/day, 2.165 hours/ns, 128.284 timesteps/s, 256.568 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 | 7.6329 | 7.6329 | 7.6329 | 0.0 | 97.92 Neigh | 0.058899 | 0.058899 | 0.058899 | 0.0 | 0.76 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 0.39 Output | 5.2979e-05 | 5.2979e-05 | 5.2979e-05 | 0.0 | 0.00 Modify | 0.064097 | 0.064097 | 0.064097 | 0.0 | 0.82 Other | | 0.008525 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8814 ave 8814 max 8814 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: 947978 ave 947978 max 947978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947978 Ave neighs/atom = 473.989 Neighbor list builds = 3 Dangerous builds = 0 155824.057647149 LAMMPS calculation completed