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 = 5.4318448 5.4318448 5.4318448 Created orthogonal box = (0 0 0) to (54.318448 54.318448 54.318448) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.318448 54.318448 54.318448) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 160266.246377237 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_019616213550_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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 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) = 8.647 | 8.647 | 8.647 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36573.82 -36573.82 -36835.565 -36835.565 253.15 253.15 160266.25 160266.25 1744.3492 1744.3492 1000 -36313.461 -36313.461 -36575.439 -36575.439 253.37547 253.37547 160608.96 160608.96 -241.56 -241.56 Loop time of 697.078 on 1 procs for 1000 steps with 8000 atoms Performance: 0.124 ns/day, 193.633 hours/ns, 1.435 timesteps/s, 11.476 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 | 696.77 | 696.77 | 696.77 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036345 | 0.036345 | 0.036345 | 0.0 | 0.01 Output | 7.3958e-05 | 7.3958e-05 | 7.3958e-05 | 0.0 | 0.00 Modify | 0.24017 | 0.24017 | 0.24017 | 0.0 | 0.03 Other | | 0.02632 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 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: 784000 ave 784000 max 784000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784000 Ave neighs/atom = 98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.27274378765, Press = -21.2219557348823 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 14 14 14 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) = 9.281 | 9.281 | 9.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36313.461 -36313.461 -36575.439 -36575.439 253.37547 253.37547 160608.96 160608.96 -241.56 -241.56 2000 -36302.72 -36302.72 -36570.331 -36570.331 258.82439 258.82439 160624.95 160624.95 -361.95863 -361.95863 Loop time of 707.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.122 ns/day, 196.542 hours/ns, 1.413 timesteps/s, 11.307 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 | 707.24 | 707.24 | 707.24 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036486 | 0.036486 | 0.036486 | 0.0 | 0.01 Output | 6.0785e-05 | 6.0785e-05 | 6.0785e-05 | 0.0 | 0.00 Modify | 0.24786 | 0.24786 | 0.24786 | 0.0 | 0.04 Other | | 0.02587 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8688 ave 8688 max 8688 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: 850938 ave 850938 max 850938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 850938 Ave neighs/atom = 106.36725 Neighbor list builds = 0 Dangerous builds = 0 160584.696668262 LAMMPS calculation completed