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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -49.3953 0) to (40.3278 49.3953 9.97853) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.76111 5.71191 6.65235 Created 1184 atoms create_atoms CPU = 0.000531912 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.76111 5.71191 6.65235 Created 1184 atoms create_atoms CPU = 0.000435114 secs 1184 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 22 3 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 2328 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.493 | 6.493 | 6.493 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7067.55 0 -7067.55 4482.5802 61 0 -7118.383 0 -7118.383 -1545.6394 Loop time of 1.56769 on 1 procs for 61 steps with 2328 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7067.55002416 -7118.37609395 -7118.38298895 Force two-norm initial, final = 47.921 0.200777 Force max component initial, final = 6.73077 0.0120474 Final line search alpha, max atom move = 1 0.0120474 Iterations, force evaluations = 61 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5299 | 1.5299 | 1.5299 | 0.0 | 97.59 Neigh | 0.024991 | 0.024991 | 0.024991 | 0.0 | 1.59 Comm | 0.0069017 | 0.0069017 | 0.0069017 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00588 | | | 0.38 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 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: 460992 ave 460992 max 460992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460992 Ave neighs/atom = 198.021 Neighbor list builds = 2 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.493 | 6.493 | 6.493 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -7118.383 0 -7118.383 -1545.6394 39754.48 64 0 -7118.4341 0 -7118.4341 -495.14745 39668.488 Loop time of 0.072211 on 1 procs for 3 steps with 2328 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7118.38298895 -7118.4318815 -7118.43412099 Force two-norm initial, final = 48.298 0.9906 Force max component initial, final = 45.1966 0.872953 Final line search alpha, max atom move = 0.000129772 0.000113285 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070916 | 0.070916 | 0.070916 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009971 | | | 1.38 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9303 ave 9303 max 9303 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: 460992 ave 460992 max 460992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460992 Ave neighs/atom = 198.021 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 9 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.63 | 6.63 | 6.63 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7118.4341 0 -7118.4341 -495.14745 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 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: 461136 ave 461136 max 461136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461136 Ave neighs/atom = 198.082 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) = 6.63 | 6.63 | 6.63 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 -7118.4341 -7118.4341 40.330747 98.790562 9.956207 -495.14745 -495.14745 -16.742736 -1433.5207 -35.178944 2.5772503 1882.3795 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 230568 ave 230568 max 230568 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 461136 ave 461136 max 461136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 461136 Ave neighs/atom = 198.082 Neighbor list builds = 0 Dangerous builds = 0 2328 -7451.56024461023 eV 2.57725032896081 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02