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 = 3.6390874 3.6390874 3.6390874 Created orthogonal box = (0 0 0) to (36.390874 36.390874 36.390874) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.390874 36.390874 36.390874) create_atoms CPU = 0.001 seconds Initial system volume: 48192.2786878204 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_609260676108_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12991.271 -12991.271 -13132.465 -13132.465 273.15 273.15 48192.279 48192.279 3129.4225 3129.4225 1000 -12838.114 -12838.114 -12979.647 -12979.647 273.80633 273.80633 48761.69 48761.69 -2247.7021 -2247.7021 Loop time of 25.2913 on 1 procs for 1000 steps with 4000 atoms Performance: 3.416 ns/day, 7.025 hours/ns, 39.539 timesteps/s, 158.157 katom-step/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25 | 25 | 25 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084575 | 0.084575 | 0.084575 | 0.0 | 0.33 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.00 Modify | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.66 Other | | 0.04067 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.219551096972, Press = -28.925999052088 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.293 | 8.293 | 8.293 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12838.114 -12838.114 -12979.647 -12979.647 273.80633 273.80633 48761.69 48761.69 -2247.7021 -2247.7021 2000 -12848.784 -12848.784 -12989.569 -12989.569 272.35745 272.35745 48593.23 48593.23 1370.7874 1370.7874 Loop time of 25.4876 on 1 procs for 1000 steps with 4000 atoms Performance: 3.390 ns/day, 7.080 hours/ns, 39.235 timesteps/s, 156.939 katom-step/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.212 | 25.212 | 25.212 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0657 | 0.0657 | 0.0657 | 0.0 | 0.26 Output | 8.0742e-05 | 8.0742e-05 | 8.0742e-05 | 0.0 | 0.00 Modify | 0.17484 | 0.17484 | 0.17484 | 0.0 | 0.69 Other | | 0.03501 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27653e+06 ave 1.27653e+06 max 1.27653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276532 Ave neighs/atom = 319.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.553218116202, Press = 7.5885805522329 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12848.784 -12848.784 -12989.569 -12989.569 272.35745 272.35745 48593.23 48593.23 1370.7874 1370.7874 3000 -12854.393 -12854.393 -12993.255 -12993.255 268.63747 268.63747 48673.261 48673.261 -1288.6694 -1288.6694 Loop time of 25.8515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.342 ns/day, 7.181 hours/ns, 38.683 timesteps/s, 154.730 katom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.569 | 25.569 | 25.569 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070027 | 0.070027 | 0.070027 | 0.0 | 0.27 Output | 8.9839e-05 | 8.9839e-05 | 8.9839e-05 | 0.0 | 0.00 Modify | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.67 Other | | 0.0381 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.27839e+06 ave 1.27839e+06 max 1.27839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278386 Ave neighs/atom = 319.5965 Neighbor list builds = 0 Dangerous builds = 0 48645.8163108293 LAMMPS calculation completed