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 = 3.325 3.325 3.325 Created orthogonal box = (0 0 0) to (33.25 33.25 33.25) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (33.25 33.25 33.25) create_atoms CPU = 0.001 seconds Initial system volume: 36759.95272962 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_354152387712_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 = 5 ghost atom cutoff = 5 binsize = 2.5, 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) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 36759.953 36759.953 10008.91 10008.91 1000 -58289.275 -58289.275 -58629.752 -58629.752 329.29722 329.29722 37412.821 37412.821 -219.87409 -219.87409 Loop time of 56.7517 on 1 procs for 1000 steps with 8000 atoms Performance: 1.522 ns/day, 15.764 hours/ns, 17.621 timesteps/s, 140.965 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 | 56.391 | 56.391 | 56.391 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048286 | 0.048286 | 0.048286 | 0.0 | 0.09 Output | 0.00014341 | 0.00014341 | 0.00014341 | 0.0 | 0.00 Modify | 0.27975 | 0.27975 | 0.27975 | 0.0 | 0.49 Other | | 0.03274 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 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: 976000 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429392945167, Press = -10.227892474423 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 ghost atom cutoff = 5 binsize = 2.5, 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) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58289.275 -58289.275 -58629.752 -58629.752 329.29722 329.29722 37412.821 37412.821 -219.87409 -219.87409 2000 -58285.309 -58285.309 -58626.347 -58626.347 329.83944 329.83944 37413.991 37413.991 -30.919872 -30.919872 Loop time of 54.8962 on 1 procs for 1000 steps with 8000 atoms Performance: 1.574 ns/day, 15.249 hours/ns, 18.216 timesteps/s, 145.730 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 | 54.541 | 54.541 | 54.541 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04226 | 0.04226 | 0.04226 | 0.0 | 0.08 Output | 9.3675e-05 | 9.3675e-05 | 9.3675e-05 | 0.0 | 0.00 Modify | 0.28145 | 0.28145 | 0.28145 | 0.0 | 0.51 Other | | 0.03108 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9400 ave 9400 max 9400 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: 916602 ave 916602 max 916602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916602 Ave neighs/atom = 114.57525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.019747363185, Press = -8.44037749617131 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 ghost atom cutoff = 5 binsize = 2.5, 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 : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58285.309 -58285.309 -58626.347 -58626.347 329.83944 329.83944 37413.991 37413.991 -30.919872 -30.919872 3000 -58283.662 -58283.662 -58624.604 -58624.604 329.74638 329.74638 37437.485 37437.485 -2398.7205 -2398.7205 Loop time of 53.9034 on 1 procs for 1000 steps with 8000 atoms Performance: 1.603 ns/day, 14.973 hours/ns, 18.552 timesteps/s, 148.414 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 | 53.552 | 53.552 | 53.552 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041252 | 0.041252 | 0.041252 | 0.0 | 0.08 Output | 8.6542e-05 | 8.6542e-05 | 8.6542e-05 | 0.0 | 0.00 Modify | 0.2797 | 0.2797 | 0.2797 | 0.0 | 0.52 Other | | 0.03058 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9449 ave 9449 max 9449 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: 916864 ave 916864 max 916864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916864 Ave neighs/atom = 114.608 Neighbor list builds = 0 Dangerous builds = 0 37415.4641575815 LAMMPS calculation completed