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 = 2.865948 2.865948 2.865948 Created orthogonal box = (0 0 0) to (28.65948 28.65948 28.65948) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.65948 28.65948 28.65948) create_atoms CPU = 0.000 seconds Initial system volume: 23539.9170697229 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_650279905230_005#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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, 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 -8499.0814 -8499.0814 -8579.9965 -8579.9965 313.15 313.15 23539.917 23539.917 3671.5413 3671.5413 1000 -8410.2646 -8410.2646 -8491.6708 -8491.6708 315.05022 315.05022 23823.329 23823.329 -2088.6344 -2088.6344 Loop time of 4.80162 on 1 procs for 1000 steps with 2000 atoms Performance: 17.994 ns/day, 1.334 hours/ns, 208.263 timesteps/s, 416.526 katom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7082 | 4.7082 | 4.7082 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.43 Output | 6.1936e-05 | 6.1936e-05 | 6.1936e-05 | 0.0 | 0.00 Modify | 0.065674 | 0.065674 | 0.065674 | 0.0 | 1.37 Other | | 0.007011 | | | 0.15 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 = 311.653964731998, Press = 61.9720936112427 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, 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 -8410.2646 -8410.2646 -8491.6708 -8491.6708 315.05022 315.05022 23823.329 23823.329 -2088.6344 -2088.6344 2000 -8425.8698 -8425.8698 -8503.2126 -8503.2126 299.32477 299.32477 23749.716 23749.716 321.79355 321.79355 Loop time of 5.43125 on 1 procs for 1000 steps with 2000 atoms Performance: 15.908 ns/day, 1.509 hours/ns, 184.120 timesteps/s, 368.240 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3347 | 5.3347 | 5.3347 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020158 | 0.020158 | 0.020158 | 0.0 | 0.37 Output | 3.172e-05 | 3.172e-05 | 3.172e-05 | 0.0 | 0.00 Modify | 0.069394 | 0.069394 | 0.069394 | 0.0 | 1.28 Other | | 0.006995 | | | 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: 320616 ave 320616 max 320616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320616 Ave neighs/atom = 160.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.695112135254, Press = 7.18303649098311 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 = 7.5498915 ghost atom cutoff = 7.5498915 binsize = 3.7749457, 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 -8425.8698 -8425.8698 -8503.2126 -8503.2126 299.32477 299.32477 23749.716 23749.716 321.79355 321.79355 3000 -8414.0343 -8414.0343 -8494.1654 -8494.1654 310.11554 310.11554 23775.89 23775.89 154.6929 154.6929 Loop time of 5.46172 on 1 procs for 1000 steps with 2000 atoms Performance: 15.819 ns/day, 1.517 hours/ns, 183.093 timesteps/s, 366.185 katom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3657 | 5.3657 | 5.3657 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02022 | 0.02022 | 0.02022 | 0.0 | 0.37 Output | 6.1345e-05 | 6.1345e-05 | 6.1345e-05 | 0.0 | 0.00 Modify | 0.068764 | 0.068764 | 0.068764 | 0.0 | 1.26 Other | | 0.007019 | | | 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: 323222 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 161.611 Neighbor list builds = 0 Dangerous builds = 0 23775.2370064425 LAMMPS calculation completed