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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -64.9869 0) to (32.4917 64.9869 3.52422) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.96932 4.96932 3.52422 Created 682 atoms create_atoms CPU = 0.000344992 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.96932 4.96932 3.52422 Created 682 atoms create_atoms CPU = 0.000206947 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 11 42 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 11 42 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5977.2878 0 -5977.2878 19007.621 94 0 -6035.582 0 -6035.582 3514.8628 Loop time of 0.499492 on 1 procs for 94 steps with 1356 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5977.28784417 -6035.5770727 -6035.58199301 Force two-norm initial, final = 56.4293 0.306905 Force max component initial, final = 13.9027 0.0818165 Final line search alpha, max atom move = 0.85479 0.0699359 Iterations, force evaluations = 94 168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48156 | 0.48156 | 0.48156 | 0.0 | 96.41 Neigh | 0.0040011 | 0.0040011 | 0.0040011 | 0.0 | 0.80 Comm | 0.0082214 | 0.0082214 | 0.0082214 | 0.0 | 1.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005713 | | | 1.14 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7928 ave 7928 max 7928 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: 116412 ave 116412 max 116412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116412 Ave neighs/atom = 85.8496 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 : 94 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.073 | 5.073 | 5.073 Mbytes Step Temp E_pair E_mol TotEng Press Volume 94 0 -6035.582 0 -6035.582 3514.8628 14883.041 96 0 -6035.6083 0 -6035.6083 1409.905 14898.824 Loop time of 0.012002 on 1 procs for 2 steps with 1356 atoms 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6035.58199301 -6035.60457425 -6035.60831958 Force two-norm initial, final = 42.9684 0.61177 Force max component initial, final = 41.0688 0.463253 Final line search alpha, max atom move = 0.000106891 4.95175e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011283 | 0.011283 | 0.011283 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00054 | | | 4.50 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 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: 116420 ave 116420 max 116420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116420 Ave neighs/atom = 85.8555 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 11 42 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.211 | 5.211 | 5.211 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6035.6083 0 -6035.6083 1409.905 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 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: 116420 ave 116420 max 116420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116420 Ave neighs/atom = 85.8555 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) = 5.211 | 5.211 | 5.211 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 -6035.6083 -6035.6083 32.536213 129.97388 3.5231319 1409.905 1409.905 49.885141 4152.4805 27.349363 2.2959002 137.12938 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7937 ave 7937 max 7937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58210 ave 58210 max 58210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116420 ave 116420 max 116420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116420 Ave neighs/atom = 85.8555 Neighbor list builds = 0 Dangerous builds = 0 1356 -6035.60831958316 eV 2.29590020277034 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00