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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -58.7956 0) to (29.396 58.7956 3.64613) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97471 4.97471 3.64613 Created 522 atoms create_atoms CPU = 0.000301123 secs 522 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97471 4.97471 3.64613 Created 522 atoms create_atoms CPU = 0.000190973 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 28 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 8.65905 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3971.3875 0 -3971.3875 12766.559 31 0 -4023.8281 0 -4023.8281 -927.48866 Loop time of 0.190344 on 1 procs for 31 steps with 1036 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3971.38746976 -4023.82482132 -4023.82805711 Force two-norm initial, final = 58.3397 0.25578 Force max component initial, final = 14.9512 0.0333848 Final line search alpha, max atom move = 1 0.0333848 Iterations, force evaluations = 31 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18196 | 0.18196 | 0.18196 | 0.0 | 95.59 Neigh | 0.0042999 | 0.0042999 | 0.0042999 | 0.0 | 2.26 Comm | 0.0027962 | 0.0027962 | 0.0027962 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001289 | | | 0.68 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10298 ave 10298 max 10298 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: 230508 ave 230508 max 230508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230508 Ave neighs/atom = 222.498 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.452 | 5.452 | 5.452 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -4023.8281 0 -4023.8281 -927.48866 12603.612 34 0 -4023.8668 0 -4023.8668 -708.66835 12601.947 Loop time of 0.023473 on 1 procs for 3 steps with 1036 atoms 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4023.82805711 -4023.86427775 -4023.86678863 Force two-norm initial, final = 26.6365 6.01556 Force max component initial, final = 22.512 5.50156 Final line search alpha, max atom move = 0.000131293 0.000722316 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.022404 | 0.022404 | 0.022404 | 0.0 | 95.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007846 | | | 3.34 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10310 ave 10310 max 10310 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: 230464 ave 230464 max 230464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230464 Ave neighs/atom = 222.456 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.59 | 5.59 | 5.59 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4023.8668 0 -4023.8668 -708.66835 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: 10316 ave 10316 max 10316 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: 230444 ave 230444 max 230444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230444 Ave neighs/atom = 222.436 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) = 5.59 | 5.59 | 5.59 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 -4023.8668 -4023.8668 29.337123 117.5913 3.6529603 -708.66835 -708.66835 306.30804 -3133.0772 700.76409 2.296726 348.87377 Loop time of 2.14577e-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 | | 2.146e-06 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10316 ave 10316 max 10316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115222 ave 115222 max 115222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230444 ave 230444 max 230444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230444 Ave neighs/atom = 222.436 Neighbor list builds = 0 Dangerous builds = 0 1036 -4023.86678862546 eV 2.29672599244559 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00