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 = 5.4335601 5.4335601 5.4335601 Created orthogonal box = (0 0 0) to (54.335601 54.335601 54.335601) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (54.335601 54.335601 54.335601) 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: 160418.124008228 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_566683736730_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 = 5.205694 ghost atom cutoff = 5.205694 binsize = 2.602847, bins = 21 21 21 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36736.896 -36736.896 -37039.999 -37039.999 293.15 293.15 160418.12 160418.12 2018.1646 2018.1646 1000 -36418.634 -36418.634 -36722.131 -36722.131 293.53133 293.53133 161518.86 161518.86 -904.97444 -904.97444 Loop time of 30.6428 on 1 procs for 1000 steps with 8000 atoms Performance: 2.820 ns/day, 8.512 hours/ns, 32.634 timesteps/s, 261.073 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.342 | 30.342 | 30.342 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020551 | 0.020551 | 0.020551 | 0.0 | 0.07 Output | 7.8026e-05 | 7.8026e-05 | 7.8026e-05 | 0.0 | 0.00 Modify | 0.25921 | 0.25921 | 0.25921 | 0.0 | 0.85 Other | | 0.02125 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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 = 28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.588072372544, Press = -24.3687149589603 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 = 5.205694 ghost atom cutoff = 5.205694 binsize = 2.602847, bins = 21 21 21 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) = 4.227 | 4.227 | 4.227 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36418.634 -36418.634 -36722.131 -36722.131 293.53133 293.53133 161518.86 161518.86 -904.97444 -904.97444 2000 -36408.962 -36408.962 -36716.572 -36716.572 297.50903 297.50903 161351.06 161351.06 169.08992 169.08992 Loop time of 33.4852 on 1 procs for 1000 steps with 8000 atoms Performance: 2.580 ns/day, 9.301 hours/ns, 29.864 timesteps/s, 238.911 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.184 | 33.184 | 33.184 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 0.07 Output | 0.00012251 | 0.00012251 | 0.00012251 | 0.0 | 0.00 Modify | 0.25418 | 0.25418 | 0.25418 | 0.0 | 0.76 Other | | 0.02422 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995 ave 4995 max 4995 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: 224044 ave 224044 max 224044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224044 Ave neighs/atom = 28.0055 Neighbor list builds = 0 Dangerous builds = 0 161378.159369574 LAMMPS calculation completed