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 = 4.8430149 4.8430149 4.8430149 Created orthogonal box = (0 0 0) to (48.430149 48.430149 48.430149) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (48.430149 48.430149 48.430149) create_atoms CPU = 0.000 seconds Initial system volume: 113591.915342689 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 = 5 5 5 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) = 8.295 | 8.295 | 8.295 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7389.3073 -7389.3073 -7454.719 -7454.719 253.15 253.15 113591.92 113591.92 615.07407 615.07407 1000 -7387.6733 -7387.6733 -7452.8964 -7452.8964 252.42033 252.42033 113883.66 113883.66 395.02996 395.02996 Loop time of 8.67557 on 1 procs for 1000 steps with 2000 atoms Performance: 9.959 ns/day, 2.410 hours/ns, 115.266 timesteps/s, 230.532 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5238 | 8.5238 | 8.5238 | 0.0 | 98.25 Neigh | 0.036494 | 0.036494 | 0.036494 | 0.0 | 0.42 Comm | 0.039739 | 0.039739 | 0.039739 | 0.0 | 0.46 Output | 0.00014598 | 0.00014598 | 0.00014598 | 0.0 | 0.00 Modify | 0.065006 | 0.065006 | 0.065006 | 0.0 | 0.75 Other | | 0.01041 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 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: 1.24885e+06 ave 1.24885e+06 max 1.24885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1248848 Ave neighs/atom = 624.424 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 253.140291901665, Press = 17.6721720805627 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 = 5 5 5 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) = 8.298 | 8.298 | 8.298 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7387.6733 -7387.6733 -7452.8964 -7452.8964 252.42033 252.42033 113883.66 113883.66 395.02996 395.02996 2000 -7452.7765 -7452.7765 -7518.7872 -7518.7872 255.46816 255.46816 113531.04 113531.04 -536.14997 -536.14997 Loop time of 8.80255 on 1 procs for 1000 steps with 2000 atoms Performance: 9.815 ns/day, 2.445 hours/ns, 113.603 timesteps/s, 227.207 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 | 8.595 | 8.595 | 8.595 | 0.0 | 97.64 Neigh | 0.094306 | 0.094306 | 0.094306 | 0.0 | 1.07 Comm | 0.037281 | 0.037281 | 0.037281 | 0.0 | 0.42 Output | 4.824e-05 | 4.824e-05 | 4.824e-05 | 0.0 | 0.00 Modify | 0.065788 | 0.065788 | 0.065788 | 0.0 | 0.75 Other | | 0.0101 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10686 ave 10686 max 10686 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: 1.26457e+06 ave 1.26457e+06 max 1.26457e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1264572 Ave neighs/atom = 632.286 Neighbor list builds = 3 Dangerous builds = 0 113736.370411201 LAMMPS calculation completed