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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -58.2639 0) to (29.1301 58.2639 3.61315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0334 4.0334 3.61315 Created 522 atoms create_atoms CPU = 0.000252008 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0334 4.0334 3.61315 Created 522 atoms create_atoms CPU = 0.000127077 secs 522 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 23 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1036 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.266 | 6.266 | 6.266 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3553.6291 0 -3553.6291 13222.442 43 0 -3604.75 0 -3604.75 -1507.2023 Loop time of 0.643869 on 1 procs for 43 steps with 1036 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3553.62910973 -3604.74710321 -3604.74995479 Force two-norm initial, final = 45.9313 0.223419 Force max component initial, final = 11.4812 0.0370191 Final line search alpha, max atom move = 1 0.0370191 Iterations, force evaluations = 43 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62984 | 0.62984 | 0.62984 | 0.0 | 97.82 Neigh | 0.0066681 | 0.0066681 | 0.0066681 | 0.0 | 1.04 Comm | 0.0053189 | 0.0053189 | 0.0053189 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002043 | | | 0.32 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12615 ave 12615 max 12615 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: 397300 ave 397300 max 397300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397300 Ave neighs/atom = 383.494 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.266 | 6.266 | 6.266 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -3604.75 0 -3604.75 -1507.2023 12264.718 46 0 -3604.7758 0 -3604.7758 -619.34763 12256.641 Loop time of 0.0516438 on 1 procs for 3 steps with 1036 atoms 116.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3604.74995479 -3604.77297328 -3604.77578906 Force two-norm initial, final = 16.1753 6.35863 Force max component initial, final = 14.6571 6.18324 Final line search alpha, max atom move = 0.000141358 0.000874049 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050303 | 0.050303 | 0.050303 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009458 | | | 1.83 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12629 ave 12629 max 12629 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: 397224 ave 397224 max 397224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397224 Ave neighs/atom = 383.421 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.404 | 6.404 | 6.404 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3604.7758 0 -3604.7758 -619.34763 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1036 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 | | 1.192e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12635 ave 12635 max 12635 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: 397348 ave 397348 max 397348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397348 Ave neighs/atom = 383.541 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) = 6.404 | 6.404 | 6.404 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 -3604.7758 -3604.7758 29.063219 116.52775 3.6190817 -619.34763 -619.34763 190.64641 -2858.284 809.59469 2.3064016 218.53054 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12635 ave 12635 max 12635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 198674 ave 198674 max 198674 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397348 ave 397348 max 397348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397348 Ave neighs/atom = 383.541 Neighbor list builds = 0 Dangerous builds = 0 1036 -3604.7757890625 eV 2.30640157091073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00