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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.000 seconds Initial system volume: 23483.232719831 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_260546967793_002#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 = 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.5042 -8499.5042 -8580.4194 -8580.4194 313.15 313.15 23483.233 23483.233 3680.3928 3680.3928 1000 -8412.9643 -8412.9643 -8495.3124 -8495.3124 318.69602 318.69602 23773.57 23773.57 -2242.7196 -2242.7196 Loop time of 66.3541 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.432 hours/ns, 15.071 timesteps/s, 30.141 katom-step/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.257 | 66.257 | 66.257 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0191 | 0.0191 | 0.0191 | 0.0 | 0.03 Output | 0.00012596 | 0.00012596 | 0.00012596 | 0.0 | 0.00 Modify | 0.064876 | 0.064876 | 0.064876 | 0.0 | 0.10 Other | | 0.01315 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 314.512849092926, Press = 10.3564456215809 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 = 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8412.9643 -8412.9643 -8495.3124 -8495.3124 318.69602 318.69602 23773.57 23773.57 -2242.7196 -2242.7196 2000 -8417.553 -8417.553 -8499.4835 -8499.4835 317.07941 317.07941 23722.434 23722.434 614.66861 614.66861 Loop time of 67.489 on 1 procs for 1000 steps with 2000 atoms Performance: 1.280 ns/day, 18.747 hours/ns, 14.817 timesteps/s, 29.634 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.408 | 67.408 | 67.408 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014359 | 0.014359 | 0.014359 | 0.0 | 0.02 Output | 6.0293e-05 | 6.0293e-05 | 6.0293e-05 | 0.0 | 0.00 Modify | 0.061159 | 0.061159 | 0.061159 | 0.0 | 0.09 Other | | 0.005777 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224432 ave 224432 max 224432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224432 Ave neighs/atom = 112.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.028065318328, Press = 10.9867052082422 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 = 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8417.553 -8417.553 -8499.4835 -8499.4835 317.07941 317.07941 23722.434 23722.434 614.66861 614.66861 3000 -8424.0875 -8424.0875 -8502.9858 -8502.9858 305.34442 305.34442 23722.786 23722.786 16.467959 16.467959 Loop time of 67.4853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.280 ns/day, 18.746 hours/ns, 14.818 timesteps/s, 29.636 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 | 67.404 | 67.404 | 67.404 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014419 | 0.014419 | 0.014419 | 0.0 | 0.02 Output | 4.4043e-05 | 4.4043e-05 | 4.4043e-05 | 0.0 | 0.00 Modify | 0.061237 | 0.061237 | 0.061237 | 0.0 | 0.09 Other | | 0.005348 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 224408 ave 224408 max 224408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224408 Ave neighs/atom = 112.204 Neighbor list builds = 0 Dangerous builds = 0 23741.2531765262 LAMMPS calculation completed