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 = 3.6149601 3.6149601 3.6149601 Created orthogonal box = (0 0 0) to (36.149601 36.149601 36.149601) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.149601 36.149601 36.149601) create_atoms CPU = 0.001 seconds Initial system volume: 47240.0698756323 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_870117231765_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 -14008.447 -14008.447 -14159.98 -14159.98 293.15 293.15 47240.07 47240.07 3426.2187 3426.2187 1000 -13847.996 -13847.996 -13999.296 -13999.296 292.70111 292.70111 48416.142 48416.142 2117.7842 2117.7842 Loop time of 27.4573 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.627 hours/ns, 36.420 timesteps/s, 145.681 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.237 | 27.237 | 27.237 | 0.0 | 99.20 Neigh | 0.031637 | 0.031637 | 0.031637 | 0.0 | 0.12 Comm | 0.043649 | 0.043649 | 0.043649 | 0.0 | 0.16 Output | 8.523e-05 | 8.523e-05 | 8.523e-05 | 0.0 | 0.00 Modify | 0.12946 | 0.12946 | 0.12946 | 0.0 | 0.47 Other | | 0.01576 | | | 0.06 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: 1.29909e+06 ave 1.29909e+06 max 1.29909e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1299094 Ave neighs/atom = 324.7735 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 292.275353634339, Press = 128.322161538689 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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) = 8.675 | 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 1000 -13847.996 -13847.996 -13999.296 -13999.296 292.70111 292.70111 48416.142 48416.142 2117.7842 2117.7842 2000 -13847.893 -13847.893 -13996.549 -13996.549 287.58525 287.58525 48472.446 48472.446 973.69892 973.69892 Loop time of 27.1443 on 1 procs for 1000 steps with 4000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.840 timesteps/s, 147.360 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.955 | 26.955 | 26.955 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041349 | 0.041349 | 0.041349 | 0.0 | 0.15 Output | 7.1594e-05 | 7.1594e-05 | 7.1594e-05 | 0.0 | 0.00 Modify | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.49 Other | | 0.01437 | | | 0.05 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: 1.30277e+06 ave 1.30277e+06 max 1.30277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1302772 Ave neighs/atom = 325.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.578972927458, Press = 8.79140746635494 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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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 -13847.893 -13847.893 -13996.549 -13996.549 287.58525 287.58525 48472.446 48472.446 973.69892 973.69892 3000 -13847.775 -13847.775 -13996.023 -13996.023 286.7964 286.7964 48474.78 48474.78 710.88483 710.88483 Loop time of 26.7326 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.426 hours/ns, 37.408 timesteps/s, 149.630 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.548 | 26.548 | 26.548 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040716 | 0.040716 | 0.040716 | 0.0 | 0.15 Output | 5.4673e-05 | 5.4673e-05 | 5.4673e-05 | 0.0 | 0.00 Modify | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.49 Other | | 0.01421 | | | 0.05 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: 1.30202e+06 ave 1.30202e+06 max 1.30202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1302022 Ave neighs/atom = 325.5055 Neighbor list builds = 0 Dangerous builds = 0 48500.9863914146 LAMMPS calculation completed