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 = 3.1535765 3.1535765 3.1535765 Created orthogonal box = (0 0 0) to (31.535765 31.535765 31.535765) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.535765 31.535765 31.535765) create_atoms CPU = 0.000 seconds Initial system volume: 31362.4600759414 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_646516726498_004#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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 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) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17566.702 -17566.702 -17647.617 -17647.617 313.15 313.15 31362.46 31362.46 2755.8029 2755.8029 1000 -17489.959 -17489.959 -17569.201 -17569.201 306.67282 306.67282 31467.625 31467.625 2118.8458 2118.8458 Loop time of 15.4323 on 1 procs for 1000 steps with 2000 atoms Performance: 5.599 ns/day, 4.287 hours/ns, 64.799 timesteps/s, 129.598 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 | 15.329 | 15.329 | 15.329 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03071 | 0.03071 | 0.03071 | 0.0 | 0.20 Output | 0.00012264 | 0.00012264 | 0.00012264 | 0.0 | 0.00 Modify | 0.063669 | 0.063669 | 0.063669 | 0.0 | 0.41 Other | | 0.008349 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 916000 ave 916000 max 916000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916000 Ave neighs/atom = 458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 315.784759101772, Press = 56.7283321400547 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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 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) = 7.041 | 7.041 | 7.041 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17489.959 -17489.959 -17569.201 -17569.201 306.67282 306.67282 31467.625 31467.625 2118.8458 2118.8458 2000 -17488.019 -17488.019 -17568.418 -17568.418 311.15003 311.15003 31456.163 31456.163 3389.2632 3389.2632 Loop time of 15.9997 on 1 procs for 1000 steps with 2000 atoms Performance: 5.400 ns/day, 4.444 hours/ns, 62.501 timesteps/s, 125.002 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 | 15.892 | 15.892 | 15.892 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030679 | 0.030679 | 0.030679 | 0.0 | 0.19 Output | 6.2387e-05 | 6.2387e-05 | 6.2387e-05 | 0.0 | 0.00 Modify | 0.068077 | 0.068077 | 0.068077 | 0.0 | 0.43 Other | | 0.008626 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 951066 ave 951066 max 951066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951066 Ave neighs/atom = 475.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.542710978986, Press = 8.37641753029593 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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 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) = 7.045 | 7.045 | 7.045 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17488.019 -17488.019 -17568.418 -17568.418 311.15003 311.15003 31456.163 31456.163 3389.2632 3389.2632 3000 -17483.716 -17483.716 -17563.92 -17563.92 310.39506 310.39506 31462.701 31462.701 3311.1064 3311.1064 Loop time of 15.9216 on 1 procs for 1000 steps with 2000 atoms Performance: 5.427 ns/day, 4.423 hours/ns, 62.808 timesteps/s, 125.616 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 | 15.816 | 15.816 | 15.816 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03048 | 0.03048 | 0.03048 | 0.0 | 0.19 Output | 4.4042e-05 | 4.4042e-05 | 4.4042e-05 | 0.0 | 0.00 Modify | 0.066794 | 0.066794 | 0.066794 | 0.0 | 0.42 Other | | 0.008385 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 947392 ave 947392 max 947392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947392 Ave neighs/atom = 473.696 Neighbor list builds = 0 Dangerous builds = 0 31491.1246871638 LAMMPS calculation completed