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 = 3.52 3.52 3.52 Created orthogonal box = (0 -64.9091 0) to (32.4528 64.9091 3.52) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 682 atoms create_atoms CPU = 0.000368118 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96337 4.96337 3.52 Created 682 atoms create_atoms CPU = 0.000222921 secs 682 atoms in group lower Displacing atoms ... 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 38 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 6.84 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1348 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5972.0307 0 -5972.0307 25268.972 11 0 -5983.7208 0 -5983.7208 128279.72 Loop time of 0.519641 on 1 procs for 11 steps with 1348 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5972.03073794 -5983.71682151 -5983.72084681 Force two-norm initial, final = 144.031 1393.24 Force max component initial, final = 69.9121 503.117 Final line search alpha, max atom move = 5.55147e-07 0.000279304 Iterations, force evaluations = 11 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50915 | 0.50915 | 0.50915 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071325 | 0.0071325 | 0.0071325 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003363 | | | 0.65 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 178408 ave 178408 max 178408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178408 Ave neighs/atom = 132.35 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.081 | 5.081 | 5.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -5983.7208 0 -5983.7208 128279.72 14829.635 18 0 -5985.8097 0 -5985.8097 1765.6631 14825.841 Loop time of 0.171453 on 1 procs for 7 steps with 1348 atoms 105.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5983.72084681 -5985.80839736 -5985.80973456 Force two-norm initial, final = 1912.01 135.404 Force max component initial, final = 1308.97 108.267 Final line search alpha, max atom move = 3.40032e-07 3.68142e-05 Iterations, force evaluations = 7 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16219 | 0.16219 | 0.16219 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021036 | 0.0021036 | 0.0021036 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007157 | | | 4.17 Nlocal: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 178464 ave 178464 max 178464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178464 Ave neighs/atom = 132.392 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 = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 10 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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) = 5.219 | 5.219 | 5.219 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5985.8097 0 -5985.8097 1765.6631 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 178464 ave 178464 max 178464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178464 Ave neighs/atom = 132.392 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) = 5.219 | 5.219 | 5.219 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 -5985.8097 -5985.8097 32.453828 129.81823 3.5189877 1765.6631 1765.6631 11700.398 -3177.8497 -3225.5592 2.2117381 405.39685 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1348 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: 1348 ave 1348 max 1348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89232 ave 89232 max 89232 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178464 ave 178464 max 178464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178464 Ave neighs/atom = 132.392 Neighbor list builds = 0 Dangerous builds = 0 1348 -5985.80973456315 eV 2.21173805591739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00