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 = 2.860342 2.860342 2.860342 Created orthogonal box = (0 0 0) to (28.60342 28.60342 28.60342) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.60342 28.60342 28.60342) create_atoms CPU = 0.000 seconds Initial system volume: 23402.0495396402 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_820335782779_001#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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8536.4716 -8536.4716 -8601.8833 -8601.8833 253.15 253.15 23402.05 23402.05 2985.4931 2985.4931 1000 -8559.0592 -8559.0592 -8624.9229 -8624.9229 254.89925 254.89925 23774.494 23774.494 1651.5609 1651.5609 Loop time of 6.01248 on 1 procs for 1000 steps with 2000 atoms Performance: 14.370 ns/day, 1.670 hours/ns, 166.321 timesteps/s, 332.642 katom-step/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8562 | 5.8562 | 5.8562 | 0.0 | 97.40 Neigh | 0.041283 | 0.041283 | 0.041283 | 0.0 | 0.69 Comm | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.35 Output | 7.5442e-05 | 7.5442e-05 | 7.5442e-05 | 0.0 | 0.00 Modify | 0.085062 | 0.085062 | 0.085062 | 0.0 | 1.41 Other | | 0.008835 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378 ave 5378 max 5378 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: 326794 ave 326794 max 326794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326794 Ave neighs/atom = 163.397 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.459051349043, Press = 81.8279567104008 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8559.0592 -8559.0592 -8624.9229 -8624.9229 254.89925 254.89925 23774.494 23774.494 1651.5609 1651.5609 2000 -8607.7673 -8607.7673 -8675.0804 -8675.0804 260.50836 260.50836 23574.104 23574.104 4965.7773 4965.7773 Loop time of 6.43778 on 1 procs for 1000 steps with 2000 atoms Performance: 13.421 ns/day, 1.788 hours/ns, 155.333 timesteps/s, 310.666 katom-step/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2708 | 6.2708 | 6.2708 | 0.0 | 97.41 Neigh | 0.035022 | 0.035022 | 0.035022 | 0.0 | 0.54 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 0.30 Output | 5.4823e-05 | 5.4823e-05 | 5.4823e-05 | 0.0 | 0.00 Modify | 0.097529 | 0.097529 | 0.097529 | 0.0 | 1.51 Other | | 0.01482 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5383 ave 5383 max 5383 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: 329198 ave 329198 max 329198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329198 Ave neighs/atom = 164.599 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.897393394618, Press = 16.5919846155621 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8607.7673 -8607.7673 -8675.0804 -8675.0804 260.50836 260.50836 23574.104 23574.104 4965.7773 4965.7773 3000 -8610.6269 -8610.6269 -8675.7978 -8675.7978 252.21814 252.21814 23576.758 23576.758 1713.9119 1713.9119 Loop time of 6.66209 on 1 procs for 1000 steps with 2000 atoms Performance: 12.969 ns/day, 1.851 hours/ns, 150.103 timesteps/s, 300.206 katom-step/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5201 | 6.5201 | 6.5201 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019003 | 0.019003 | 0.019003 | 0.0 | 0.29 Output | 5.2368e-05 | 5.2368e-05 | 5.2368e-05 | 0.0 | 0.00 Modify | 0.1075 | 0.1075 | 0.1075 | 0.0 | 1.61 Other | | 0.01548 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5378 ave 5378 max 5378 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: 329002 ave 329002 max 329002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329002 Ave neighs/atom = 164.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.497265448579, Press = 5.17860653631646 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 = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 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 : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8610.6269 -8610.6269 -8675.7978 -8675.7978 252.21814 252.21814 23576.758 23576.758 1713.9119 1713.9119 4000 -8609.754 -8609.754 -8674.8872 -8674.8872 252.07222 252.07222 23590.575 23590.575 2061.9224 2061.9224 Loop time of 6.20528 on 1 procs for 1000 steps with 2000 atoms Performance: 13.924 ns/day, 1.724 hours/ns, 161.153 timesteps/s, 322.306 katom-step/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0828 | 6.0828 | 6.0828 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027637 | 0.027637 | 0.027637 | 0.0 | 0.45 Output | 6.8899e-05 | 6.8899e-05 | 6.8899e-05 | 0.0 | 0.00 Modify | 0.088438 | 0.088438 | 0.088438 | 0.0 | 1.43 Other | | 0.006293 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5385 ave 5385 max 5385 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: 328434 ave 328434 max 328434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328434 Ave neighs/atom = 164.217 Neighbor list builds = 0 Dangerous builds = 0 23632.644535957 LAMMPS calculation completed