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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -42.1097 0) to (42.1056 42.1097 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02177 5.02177 4.03299 Created 438 atoms create_atoms CPU = 0.000188112 secs 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02177 5.02177 4.03299 Created 438 atoms create_atoms CPU = 7.79629e-05 secs 438 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 856 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 6.642 | 6.642 | 6.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2447.584 0 -2447.584 722.41493 452 0 -2478.1018 0 -2478.1018 -8713.7917 Loop time of 10.0572 on 1 procs for 452 steps with 856 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2447.58397783 -2478.10184714 -2478.10184714 Force two-norm initial, final = 23.5524 7.55535e-07 Force max component initial, final = 5.46283 1.48564e-07 Final line search alpha, max atom move = 1 1.48564e-07 Iterations, force evaluations = 452 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9664 | 9.9664 | 9.9664 | 0.0 | 99.10 Neigh | 0.016038 | 0.016038 | 0.016038 | 0.0 | 0.16 Comm | 0.058286 | 0.058286 | 0.058286 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01649 | | | 0.16 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13948 ave 13948 max 13948 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: 558504 ave 558504 max 558504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558504 Ave neighs/atom = 652.458 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 : 452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.642 | 6.642 | 6.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 452 0 -2478.1018 0 -2478.1018 -8713.7917 14301.416 1452 0 -2478.557 0 -2478.557 -1160.8481 14152.572 Loop time of 23.7236 on 1 procs for 1000 steps with 856 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2478.10184714 -2478.55696882 -2478.55697222 Force two-norm initial, final = 107.231 0.21157 Force max component initial, final = 85.2923 0.174233 Final line search alpha, max atom move = 0.0186494 0.00324935 Iterations, force evaluations = 1000 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.276 | 23.276 | 23.276 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12734 | 0.12734 | 0.12734 | 0.0 | 0.54 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3206 | | | 1.35 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13927 ave 13927 max 13927 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: 558332 ave 558332 max 558332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558332 Ave neighs/atom = 652.257 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 7 13 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 6.778 | 6.778 | 6.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2478.557 0 -2478.557 -1160.8481 Loop time of 1.19209e-06 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13954 ave 13954 max 13954 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: 561916 ave 561916 max 561916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561916 Ave neighs/atom = 656.444 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 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 -2478.557 -2478.557 41.652834 84.219338 4.0344002 -1160.8481 -1160.8481 -19.512402 -3454.4464 -8.5856096 2.5558852 665.40167 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13954 ave 13954 max 13954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280958 ave 280958 max 280958 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561916 ave 561916 max 561916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561916 Ave neighs/atom = 656.444 Neighbor list builds = 0 Dangerous builds = 0 856 -2478.55697222236 eV 2.55588521333295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:33