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 = 2.8147787 2.8147787 2.8147787 Created orthogonal box = (0 0 0) to (28.147787 28.147787 28.147787) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.147787 28.147787 28.147787) create_atoms CPU = 0.000 seconds Initial system volume: 22301.4336151575 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_255315407910_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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.8184 -8158.8184 -8244.9014 -8244.9014 333.15 333.15 22301.434 22301.434 4122.8212 4122.8212 1000 -8079.3294 -8079.3294 -8166.1916 -8166.1916 336.16548 336.16548 22528.508 22528.508 -2436.2505 -2436.2505 Loop time of 5.38138 on 1 procs for 1000 steps with 2000 atoms Performance: 16.055 ns/day, 1.495 hours/ns, 185.826 timesteps/s, 371.652 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 | 5.2861 | 5.2861 | 5.2861 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021414 | 0.021414 | 0.021414 | 0.0 | 0.40 Output | 8.2484e-05 | 8.2484e-05 | 8.2484e-05 | 0.0 | 0.00 Modify | 0.066346 | 0.066346 | 0.066346 | 0.0 | 1.23 Other | | 0.007463 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.452079985349, Press = -202.360047991405 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8079.3294 -8079.3294 -8166.1916 -8166.1916 336.16548 336.16548 22528.508 22528.508 -2436.2505 -2436.2505 2000 -8087.4424 -8087.4424 -8173.621 -8173.621 333.52011 333.52011 22516.669 22516.669 -2430.0031 -2430.0031 Loop time of 5.48818 on 1 procs for 1000 steps with 2000 atoms Performance: 15.743 ns/day, 1.524 hours/ns, 182.210 timesteps/s, 364.419 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 | 5.3983 | 5.3983 | 5.3983 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019785 | 0.019785 | 0.019785 | 0.0 | 0.36 Output | 4.6768e-05 | 4.6768e-05 | 4.6768e-05 | 0.0 | 0.00 Modify | 0.063169 | 0.063169 | 0.063169 | 0.0 | 1.15 Other | | 0.006882 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 331518 ave 331518 max 331518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331518 Ave neighs/atom = 165.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.711061362939, Press = -9.60599071595557 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8087.4424 -8087.4424 -8173.621 -8173.621 333.52011 333.52011 22516.669 22516.669 -2430.0031 -2430.0031 3000 -8080.1153 -8080.1153 -8163.2556 -8163.2556 321.76184 321.76184 22499.26 22499.26 2003.6153 2003.6153 Loop time of 5.11188 on 1 procs for 1000 steps with 2000 atoms Performance: 16.902 ns/day, 1.420 hours/ns, 195.623 timesteps/s, 391.245 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 | 5.0269 | 5.0269 | 5.0269 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018696 | 0.018696 | 0.018696 | 0.0 | 0.37 Output | 4.7659e-05 | 4.7659e-05 | 4.7659e-05 | 0.0 | 0.00 Modify | 0.06058 | 0.06058 | 0.06058 | 0.0 | 1.19 Other | | 0.005652 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 333218 ave 333218 max 333218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333218 Ave neighs/atom = 166.609 Neighbor list builds = 0 Dangerous builds = 0 22505.5199356649 LAMMPS calculation completed