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 = 4.1950958 4.1950958 4.1950958 Created orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) create_atoms CPU = 0.000 seconds Initial system volume: 73828.7742291291 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_321355778754_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 = 13 13 13 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2155.3549 -2155.3549 -2225.9344 -2225.9344 273.15 273.15 73828.774 73828.774 1021.1076 1021.1076 1000 -2074.9685 -2074.9685 -2146.8504 -2146.8504 278.19035 278.19035 77041.749 77041.749 87.730277 87.730277 Loop time of 14.5625 on 1 procs for 1000 steps with 2000 atoms Performance: 5.933 ns/day, 4.045 hours/ns, 68.669 timesteps/s, 137.339 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 | 14.444 | 14.444 | 14.444 | 0.0 | 99.18 Neigh | 0.040718 | 0.040718 | 0.040718 | 0.0 | 0.28 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 0.08 Output | 8.7835e-05 | 8.7835e-05 | 8.7835e-05 | 0.0 | 0.00 Modify | 0.060555 | 0.060555 | 0.060555 | 0.0 | 0.42 Other | | 0.005511 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812 ave 2812 max 2812 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: 63532 ave 63532 max 63532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63532 Ave neighs/atom = 31.766 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 271.568210023022, Press = -17.184316545996 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 = 13 13 13 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2074.9685 -2074.9685 -2146.8504 -2146.8504 278.19035 278.19035 77041.749 77041.749 87.730277 87.730277 2000 -2081.4699 -2081.4699 -2151.7459 -2151.7459 271.9752 271.9752 76719.409 76719.409 138.17573 138.17573 Loop time of 15.964 on 1 procs for 1000 steps with 2000 atoms Performance: 5.412 ns/day, 4.434 hours/ns, 62.641 timesteps/s, 125.282 katom-step/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.829 | 15.829 | 15.829 | 0.0 | 99.15 Neigh | 0.041192 | 0.041192 | 0.041192 | 0.0 | 0.26 Comm | 0.018618 | 0.018618 | 0.018618 | 0.0 | 0.12 Output | 6.4642e-05 | 6.4642e-05 | 6.4642e-05 | 0.0 | 0.00 Modify | 0.06971 | 0.06971 | 0.06971 | 0.0 | 0.44 Other | | 0.005334 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2870 ave 2870 max 2870 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: 62826 ave 62826 max 62826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62826 Ave neighs/atom = 31.413 Neighbor list builds = 13 Dangerous builds = 0 77003.9254273983 LAMMPS calculation completed