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 = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -38.4287 0) to (38.4251 38.4287 3.61473) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10068 5.10068 3.61473 Created 454 atoms create_atoms CPU = 0.000276089 secs 454 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10068 5.10068 3.61473 Created 454 atoms create_atoms CPU = 0.000140905 secs 454 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 28 2 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 884 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3095.804 0 -3095.804 -2707.8965 27 0 -3116.6333 0 -3116.6333 -21974.165 Loop time of 0.167737 on 1 procs for 27 steps with 884 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -3095.80395775 -3116.63327043 -3116.63327043 Force two-norm initial, final = 15.8299 0.648421 Force max component initial, final = 4.46823 0.178231 Final line search alpha, max atom move = 1.54037e-08 2.74542e-09 Iterations, force evaluations = 27 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16304 | 0.16304 | 0.16304 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028758 | 0.0028758 | 0.0028758 | 0.0 | 1.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001824 | | | 1.09 Nlocal: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4276 ave 4276 max 4276 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: 46992 ave 46992 max 46992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46992 Ave neighs/atom = 53.1584 Neighbor list builds = 0 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.542 | 4.542 | 4.542 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -3116.6333 0 -3116.6333 -21974.165 10675.22 35 0 -3117.238 0 -3117.238 -7632.8649 10559.744 Loop time of 0.0170672 on 1 procs for 8 steps with 884 atoms 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3116.63327043 -3117.23762772 -3117.23802831 Force two-norm initial, final = 153.951 1.89599 Force max component initial, final = 111.234 1.75325 Final line search alpha, max atom move = 0.000303446 0.000532014 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015783 | 0.015783 | 0.015783 | 0.0 | 92.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025558 | 0.00025558 | 0.00025558 | 0.0 | 1.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001029 | | | 6.03 Nlocal: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4332 ave 4332 max 4332 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: 47684 ave 47684 max 47684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47684 Ave neighs/atom = 53.9412 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 = 5.5 ghost atom cutoff = 5.5 binsize = 2.75, bins = 14 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.5 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) = 4.68 | 4.68 | 4.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 3073.3271 0 3073.3271 -7632.8649 Loop time of 9.53674e-07 on 1 procs for 0 steps with 884 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: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 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: 47756 ave 47756 max 47756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47756 Ave neighs/atom = 54.0226 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) = 4.68 | 4.68 | 4.68 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 3073.3271 -3117.238 38.277201 76.857441 3.5894451 -7632.8649 -7632.8649 -19.370177 -22615.074 -264.15026 2.2977199 175.13524 Loop time of 9.53674e-07 on 1 procs for 0 steps with 884 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: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4338 ave 4338 max 4338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 23878 ave 23878 max 23878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47756 ave 47756 max 47756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47756 Ave neighs/atom = 54.0226 Neighbor list builds = 0 Dangerous builds = 0 884 3073.32713006674 eV 2.29771990123975 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00