LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -69.5074 0) to (34.7517 69.5074 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6354 5.6354 4.0398 Created 594 atoms create_atoms CPU = 0.000248194 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6354 5.6354 4.0398 Created 594 atoms create_atoms CPU = 0.000135899 secs 594 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 24 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.711 | 6.711 | 6.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3350.5849 0 -3350.5849 6274.2889 40 0 -3395.2408 0 -3395.2408 -771.84268 Loop time of 0.596926 on 1 procs for 40 steps with 1180 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3350.58488093 -3395.23771259 -3395.24077704 Force two-norm initial, final = 30.0775 0.156925 Force max component initial, final = 8.32509 0.020549 Final line search alpha, max atom move = 1 0.020549 Iterations, force evaluations = 40 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58199 | 0.58199 | 0.58199 | 0.0 | 97.50 Neigh | 0.0080571 | 0.0080571 | 0.0080571 | 0.0 | 1.35 Comm | 0.0048416 | 0.0048416 | 0.0048416 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00204 | | | 0.34 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13892 ave 13892 max 13892 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: 492608 ave 492608 max 492608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 492608 Ave neighs/atom = 417.464 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.711 | 6.711 | 6.711 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -3395.2408 0 -3395.2408 -771.84268 19516.235 43 0 -3395.2693 0 -3395.2693 -900.3251 19519.443 Loop time of 0.0552311 on 1 procs for 3 steps with 1180 atoms 108.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3395.24077704 -3395.26780472 -3395.26929554 Force two-norm initial, final = 18.8095 4.1019 Force max component initial, final = 14.2632 3.84886 Final line search alpha, max atom move = 0.000182885 0.000703897 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053888 | 0.053888 | 0.053888 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000993 | | | 1.80 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13861 ave 13861 max 13861 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: 472232 ave 472232 max 472232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472232 Ave neighs/atom = 400.197 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.467 | 6.467 | 6.467 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3395.2693 0 -3395.2693 -900.3251 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13882 ave 13882 max 13882 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: 473988 ave 473988 max 473988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473988 Ave neighs/atom = 401.685 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.467 | 6.467 | 6.467 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -3395.2693 -3395.2693 34.686761 139.01472 4.048022 -900.3251 -900.3251 115.24996 -3132.7865 316.56123 2.5452409 336.86762 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1180 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13882 ave 13882 max 13882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 236994 ave 236994 max 236994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473988 ave 473988 max 473988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473988 Ave neighs/atom = 401.685 Neighbor list builds = 0 Dangerous builds = 0 1180 -3395.2692955423 eV 2.54524091805148 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00