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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.2 35.2 35.2) create_atoms CPU = 0.001 seconds Initial system volume: 43614.2075679625 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_800536961967_003#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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, 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 -17669.144 -17669.144 -17800 -17800 253.15 253.15 43614.208 43614.208 3204.7012 3204.7012 1000 -17531.785 -17531.785 -17662.332 -17662.332 252.55222 252.55222 44073.198 44073.198 839.26943 839.26943 Loop time of 5.16866 on 1 procs for 1000 steps with 4000 atoms Performance: 16.716 ns/day, 1.436 hours/ns, 193.474 timesteps/s, 773.895 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.01 | 5.01 | 5.01 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 0.43 Output | 0.00011743 | 0.00011743 | 0.00011743 | 0.0 | 0.00 Modify | 0.12479 | 0.12479 | 0.12479 | 0.0 | 2.41 Other | | 0.01143 | | | 0.22 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 = 252.323532713701, Press = 52.0917686875554 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, 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 -17531.785 -17531.785 -17662.332 -17662.332 252.55222 252.55222 44073.198 44073.198 839.26943 839.26943 2000 -17535.451 -17535.451 -17666.933 -17666.933 254.36119 254.36119 44045.494 44045.494 1287.5957 1287.5957 Loop time of 7.64348 on 1 procs for 1000 steps with 4000 atoms Performance: 11.304 ns/day, 2.123 hours/ns, 130.831 timesteps/s, 523.322 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4808 | 7.4808 | 7.4808 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021081 | 0.021081 | 0.021081 | 0.0 | 0.28 Output | 5.4352e-05 | 5.4352e-05 | 5.4352e-05 | 0.0 | 0.00 Modify | 0.12994 | 0.12994 | 0.12994 | 0.0 | 1.70 Other | | 0.01163 | | | 0.15 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: 535434 ave 535434 max 535434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535434 Ave neighs/atom = 133.8585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.948680511514, Press = 5.57255780217241 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, 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 -17535.451 -17535.451 -17666.933 -17666.933 254.36119 254.36119 44045.494 44045.494 1287.5957 1287.5957 3000 -17523.635 -17523.635 -17661.226 -17661.226 266.17887 266.17887 44066.003 44066.003 1364.2487 1364.2487 Loop time of 7.83439 on 1 procs for 1000 steps with 4000 atoms Performance: 11.028 ns/day, 2.176 hours/ns, 127.642 timesteps/s, 510.570 katom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6726 | 7.6726 | 7.6726 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.28 Output | 5.5524e-05 | 5.5524e-05 | 5.5524e-05 | 0.0 | 0.00 Modify | 0.1288 | 0.1288 | 0.1288 | 0.0 | 1.64 Other | | 0.0111 | | | 0.14 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: 535644 ave 535644 max 535644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 535644 Ave neighs/atom = 133.911 Neighbor list builds = 0 Dangerous builds = 0 44087.8342998255 LAMMPS calculation completed