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 -44.2748 0) to (5.112 44.2748 6.2609) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.112 5.90283 6.2609 Created 122 atoms create_atoms CPU = 0.000285864 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.112 5.90283 6.2609 Created 122 atoms create_atoms CPU = 0.000146866 secs 122 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 = 2 33 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 5.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 10 atoms, new total = 234 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 = 2 33 3 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) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -821.76695 0 -821.76695 -8109.1824 45 0 -823.44655 0 -823.44655 -12797.375 Loop time of 0.048785 on 1 procs for 45 steps with 234 atoms 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -821.766953159 -823.446007066 -823.446545466 Force two-norm initial, final = 1.77331 0.0515514 Force max component initial, final = 0.544765 0.00704797 Final line search alpha, max atom move = 1 0.00704797 Iterations, force evaluations = 45 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04707 | 0.04707 | 0.04707 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011098 | 0.0011098 | 0.0011098 | 0.0 | 2.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006053 | | | 1.24 Nlocal: 234 ave 234 max 234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2042 ave 2042 max 2042 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: 12492 ave 12492 max 12492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12492 Ave neighs/atom = 53.3846 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 : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.428 | 4.428 | 4.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -823.44655 0 -823.44655 -12797.375 2834.094 50 0 -823.52392 0 -823.52392 -2721.3018 2812.6501 Loop time of 0.00414491 on 1 procs for 5 steps with 234 atoms 241.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -823.446545466 -823.523396353 -823.523924186 Force two-norm initial, final = 28.6593 0.758395 Force max component initial, final = 21.9908 0.741279 Final line search alpha, max atom move = 0.000472965 0.000350599 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0037675 | 0.0037675 | 0.0037675 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.5367e-05 | 9.5367e-05 | 9.5367e-05 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000282 | | | 6.80 Nlocal: 234 ave 234 max 234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2055 ave 2055 max 2055 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: 12476 ave 12476 max 12476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12476 Ave neighs/atom = 53.3162 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 = 2 33 3 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) = 4.566 | 4.566 | 4.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 817.54589 0 817.54589 -2721.3018 Loop time of 1.90735e-06 on 1 procs for 0 steps with 234 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: 234 ave 234 max 234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2068 ave 2068 max 2068 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: 12476 ave 12476 max 12476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12476 Ave neighs/atom = 53.3162 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) = 4.566 | 4.566 | 4.566 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 0 817.54589 -823.52392 5.0890748 88.549667 6.2415139 -2721.3018 -2721.3018 -65.964188 -8518.8904 420.94928 2.5074876 24.462668 Loop time of 9.53674e-07 on 1 procs for 0 steps with 234 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: 234 ave 234 max 234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2068 ave 2068 max 2068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6238 ave 6238 max 6238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12476 ave 12476 max 12476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12476 Ave neighs/atom = 53.3162 Neighbor list builds = 0 Dangerous builds = 0 234 817.545892823365 eV 2.50748764418301 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00