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 = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636458 28.636458 28.636458) create_atoms CPU = 0.000 seconds Initial system volume: 23483.2338195995 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_115454747503_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8509.8399 -8509.8399 -8580.4194 -8580.4194 273.15 273.15 23483.234 23483.234 3210.2212 3210.2212 1000 -8434.4641 -8434.4641 -8504.4537 -8504.4537 270.86703 270.86703 23670.421 23670.421 2889.4646 2889.4646 Loop time of 60.2901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.747 hours/ns, 16.586 timesteps/s, 33.173 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.209 | 60.209 | 60.209 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015178 | 0.015178 | 0.015178 | 0.0 | 0.03 Output | 8.0311e-05 | 8.0311e-05 | 8.0311e-05 | 0.0 | 0.00 Modify | 0.060134 | 0.060134 | 0.060134 | 0.0 | 0.10 Other | | 0.005725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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 = 112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091083782702, Press = 138.922597101435 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8434.4641 -8434.4641 -8504.4537 -8504.4537 270.86703 270.86703 23670.421 23670.421 2889.4646 2889.4646 2000 -8439.8212 -8439.8212 -8510.0871 -8510.0871 271.93635 271.93635 23678.458 23678.458 1294.7842 1294.7842 Loop time of 63.1548 on 1 procs for 1000 steps with 2000 atoms Performance: 1.368 ns/day, 17.543 hours/ns, 15.834 timesteps/s, 31.668 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.072 | 63.072 | 63.072 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014937 | 0.014937 | 0.014937 | 0.0 | 0.02 Output | 3.731e-05 | 3.731e-05 | 3.731e-05 | 0.0 | 0.00 Modify | 0.061786 | 0.061786 | 0.061786 | 0.0 | 0.10 Other | | 0.00556 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 213252 ave 213252 max 213252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213252 Ave neighs/atom = 106.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.045014764266, Press = 8.53886167158696 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8439.8212 -8439.8212 -8510.0871 -8510.0871 271.93635 271.93635 23678.458 23678.458 1294.7842 1294.7842 3000 -8440.2438 -8440.2438 -8508.8982 -8508.8982 265.69931 265.69931 23693.982 23693.982 489.94287 489.94287 Loop time of 63.3823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.606 hours/ns, 15.777 timesteps/s, 31.555 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.3 | 63.3 | 63.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014912 | 0.014912 | 0.014912 | 0.0 | 0.02 Output | 4.2109e-05 | 4.2109e-05 | 4.2109e-05 | 0.0 | 0.00 Modify | 0.061708 | 0.061708 | 0.061708 | 0.0 | 0.10 Other | | 0.005565 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 213658 ave 213658 max 213658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213658 Ave neighs/atom = 106.829 Neighbor list builds = 0 Dangerous builds = 0 23706.0962031242 LAMMPS calculation completed