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 = 4.0896425 4.0896425 4.0896425 Created orthogonal box = (0 0 0) to (40.896425 40.896425 40.896425) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.896425 40.896425 40.896425) create_atoms CPU = 0.000 seconds Initial system volume: 68399.9909211879 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_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 = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11238.128 -11238.128 -11399.999 -11399.999 313.15 313.15 68399.991 68399.991 2527.7867 2527.7867 1000 -11069.021 -11069.021 -11231.553 -11231.553 314.42943 314.42943 70032.382 70032.382 -924.1938 -924.1938 Loop time of 19.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.470 hours/ns, 50.782 timesteps/s, 203.126 katom-step/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.385 | 19.385 | 19.385 | 0.0 | 98.44 Neigh | 0.051004 | 0.051004 | 0.051004 | 0.0 | 0.26 Comm | 0.047696 | 0.047696 | 0.047696 | 0.0 | 0.24 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.95 Other | | 0.02207 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 886348 ave 886348 max 886348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886348 Ave neighs/atom = 221.587 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 312.019522922273, Press = -90.9729058665693 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 = 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) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11069.021 -11069.021 -11231.553 -11231.553 314.42943 314.42943 70032.382 70032.382 -924.1938 -924.1938 2000 -11065.788 -11065.788 -11233.588 -11233.588 324.61951 324.61951 69960.033 69960.033 -144.26328 -144.26328 Loop time of 18.4603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.680 ns/day, 5.128 hours/ns, 54.170 timesteps/s, 216.681 katom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.196 | 18.196 | 18.196 | 0.0 | 98.57 Neigh | 0.025785 | 0.025785 | 0.025785 | 0.0 | 0.14 Comm | 0.043078 | 0.043078 | 0.043078 | 0.0 | 0.23 Output | 9.8474e-05 | 9.8474e-05 | 9.8474e-05 | 0.0 | 0.00 Modify | 0.17581 | 0.17581 | 0.17581 | 0.0 | 0.95 Other | | 0.01984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 886088 ave 886088 max 886088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 886088 Ave neighs/atom = 221.522 Neighbor list builds = 1 Dangerous builds = 0 69976.056669837 LAMMPS calculation completed d