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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2089526979 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_010613863288_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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.209 43614.209 3204.7131 3204.7131 1000 -17536.779 -17536.779 -17666.013 -17666.013 250.0116 250.0116 43848.197 43848.197 890.59328 890.59328 Loop time of 15.2164 on 1 procs for 1000 steps with 4000 atoms Performance: 5.678 ns/day, 4.227 hours/ns, 65.719 timesteps/s, 262.875 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.023 | 15.023 | 15.023 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032946 | 0.032946 | 0.032946 | 0.0 | 0.22 Output | 0.00012343 | 0.00012343 | 0.00012343 | 0.0 | 0.00 Modify | 0.1413 | 0.1413 | 0.1413 | 0.0 | 0.93 Other | | 0.01928 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 896000 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.381002573434, Press = 46.2356566075591 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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17536.779 -17536.779 -17666.013 -17666.013 250.0116 250.0116 43848.197 43848.197 890.59328 890.59328 2000 -17533.026 -17533.026 -17662.801 -17662.801 251.0579 251.0579 43839.715 43839.715 1308.0596 1308.0596 Loop time of 15.036 on 1 procs for 1000 steps with 4000 atoms Performance: 5.746 ns/day, 4.177 hours/ns, 66.507 timesteps/s, 266.028 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.857 | 14.857 | 14.857 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030389 | 0.030389 | 0.030389 | 0.0 | 0.20 Output | 6.5874e-05 | 6.5874e-05 | 6.5874e-05 | 0.0 | 0.00 Modify | 0.13471 | 0.13471 | 0.13471 | 0.0 | 0.90 Other | | 0.01407 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 900942 ave 900942 max 900942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900942 Ave neighs/atom = 225.2355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.969987346023, Press = 5.43691081623801 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 = 8.499539 ghost atom cutoff = 8.499539 binsize = 4.2497695, bins = 9 9 9 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17533.026 -17533.026 -17662.801 -17662.801 251.0579 251.0579 43839.715 43839.715 1308.0596 1308.0596 3000 -17544.734 -17544.734 -17677.295 -17677.295 256.44726 256.44726 43818.099 43818.099 1651.1281 1651.1281 Loop time of 15.0189 on 1 procs for 1000 steps with 4000 atoms Performance: 5.753 ns/day, 4.172 hours/ns, 66.583 timesteps/s, 266.331 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 | 14.852 | 14.852 | 14.852 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029003 | 0.029003 | 0.029003 | 0.0 | 0.19 Output | 5.1206e-05 | 5.1206e-05 | 5.1206e-05 | 0.0 | 0.00 Modify | 0.12559 | 0.12559 | 0.12559 | 0.0 | 0.84 Other | | 0.01252 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 900960 ave 900960 max 900960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900960 Ave neighs/atom = 225.24 Neighbor list builds = 0 Dangerous builds = 0 43869.4358159697 LAMMPS calculation completed