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 = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.15 36.15 36.15) create_atoms CPU = 0.001 seconds Initial system volume: 47241.6337488848 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_831121933939_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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47241.634 47241.634 2958.4962 2958.4962 1000 -13890.337 -13890.337 -14019.867 -14019.867 250.58543 250.58543 47955.337 47955.337 -2011.8202 -2011.8202 Loop time of 7.73549 on 1 procs for 1000 steps with 4000 atoms Performance: 11.169 ns/day, 2.149 hours/ns, 129.274 timesteps/s, 517.097 katom-step/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4687 | 7.4687 | 7.4687 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 0.39 Output | 0.0006664 | 0.0006664 | 0.0006664 | 0.0 | 0.01 Modify | 0.2127 | 0.2127 | 0.2127 | 0.0 | 2.75 Other | | 0.02326 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.395510974385, Press = -23.9342851078313 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13890.337 -13890.337 -14019.867 -14019.867 250.58543 250.58543 47955.337 47955.337 -2011.8202 -2011.8202 2000 -13894.538 -13894.538 -14027.375 -14027.375 256.98116 256.98116 47812.564 47812.564 1360.3255 1360.3255 Loop time of 7.46101 on 1 procs for 1000 steps with 4000 atoms Performance: 11.580 ns/day, 2.073 hours/ns, 134.030 timesteps/s, 536.120 katom-step/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2965 | 7.2965 | 7.2965 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023577 | 0.023577 | 0.023577 | 0.0 | 0.32 Output | 6.2708e-05 | 6.2708e-05 | 6.2708e-05 | 0.0 | 0.00 Modify | 0.12626 | 0.12626 | 0.12626 | 0.0 | 1.69 Other | | 0.01462 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 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: 517888 ave 517888 max 517888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517888 Ave neighs/atom = 129.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.660349070324, Press = 6.02256458998523 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13894.538 -13894.538 -14027.375 -14027.375 256.98116 256.98116 47812.564 47812.564 1360.3255 1360.3255 3000 -13900.653 -13900.653 -14030.052 -14030.052 250.3321 250.3321 47905.874 47905.874 -1628.9931 -1628.9931 Loop time of 7.24969 on 1 procs for 1000 steps with 4000 atoms Performance: 11.918 ns/day, 2.014 hours/ns, 137.937 timesteps/s, 551.748 katom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0982 | 7.0982 | 7.0982 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021184 | 0.021184 | 0.021184 | 0.0 | 0.29 Output | 5.7979e-05 | 5.7979e-05 | 5.7979e-05 | 0.0 | 0.00 Modify | 0.11879 | 0.11879 | 0.11879 | 0.0 | 1.64 Other | | 0.0115 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 522192 ave 522192 max 522192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 522192 Ave neighs/atom = 130.548 Neighbor list builds = 0 Dangerous builds = 0 47866.3896996742 LAMMPS calculation completed d