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 = 5.6709064 5.6709064 5.6709064 Created orthogonal box = (0 0 0) to (56.709064 56.709064 56.709064) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (56.709064 56.709064 56.709064) create_atoms CPU = 0.001 seconds WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) Initial system volume: 182371.698630237 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_145183423516_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 = 11 ghost atom cutoff = 11 binsize = 5.5, 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 -5631.7997 -5631.7997 -5762.6558 -5762.6558 253.15 253.15 182371.7 182371.7 766.39696 766.39696 1000 -5476.4041 -5476.4041 -5605.9199 -5605.9199 250.55708 250.55708 187170.46 187170.46 -67.848244 -67.848244 Loop time of 11.4775 on 1 procs for 1000 steps with 4000 atoms Performance: 7.528 ns/day, 3.188 hours/ns, 87.127 timesteps/s, 348.509 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 | 11.188 | 11.188 | 11.188 | 0.0 | 97.48 Neigh | 0.13308 | 0.13308 | 0.13308 | 0.0 | 1.16 Comm | 0.023634 | 0.023634 | 0.023634 | 0.0 | 0.21 Output | 6.0934e-05 | 6.0934e-05 | 6.0934e-05 | 0.0 | 0.00 Modify | 0.12046 | 0.12046 | 0.12046 | 0.0 | 1.05 Other | | 0.01218 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 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: 523430 ave 523430 max 523430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 523430 Ave neighs/atom = 130.8575 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.141471974313, Press = -14.2402340655439 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 = 11 ghost atom cutoff = 11 binsize = 5.5, 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 -5476.4041 -5476.4041 -5605.9199 -5605.9199 250.55708 250.55708 187170.46 187170.46 -67.848244 -67.848244 2000 -5488.367 -5488.367 -5618.4717 -5618.4717 251.69634 251.69634 186472.81 186472.81 67.318149 67.318149 Loop time of 12.851 on 1 procs for 1000 steps with 4000 atoms Performance: 6.723 ns/day, 3.570 hours/ns, 77.815 timesteps/s, 311.259 katom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.529 | 12.529 | 12.529 | 0.0 | 97.49 Neigh | 0.13191 | 0.13191 | 0.13191 | 0.0 | 1.03 Comm | 0.028155 | 0.028155 | 0.028155 | 0.0 | 0.22 Output | 0.00010048 | 0.00010048 | 0.00010048 | 0.0 | 0.00 Modify | 0.14399 | 0.14399 | 0.14399 | 0.0 | 1.12 Other | | 0.01826 | | | 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: 526326 ave 526326 max 526326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 526326 Ave neighs/atom = 131.5815 Neighbor list builds = 7 Dangerous builds = 0 187209.777691824 LAMMPS calculation completed d