LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -63.5156 0) to (38.8927 63.5156 9.87876) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27302 6.14628 6.58584 Created 1492 atoms create_atoms CPU = 0.00180411 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27302 6.14628 6.58584 Created 1492 atoms create_atoms CPU = 0.00152588 secs 1492 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 19 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 16.91 | 16.91 | 16.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8519.8174 0 -8519.8174 2045.0803 73 0 -8597.0202 0 -8597.0202 -4411.7429 Loop time of 8.35695 on 1 procs for 73 steps with 2952 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8519.81738517 -8597.01261082 -8597.02015573 Force two-norm initial, final = 42.7989 0.274926 Force max component initial, final = 6.53381 0.022942 Final line search alpha, max atom move = 1 0.022942 Iterations, force evaluations = 73 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1797 | 8.1797 | 8.1797 | 0.0 | 97.88 Neigh | 0.14122 | 0.14122 | 0.14122 | 0.0 | 1.69 Comm | 0.023236 | 0.023236 | 0.023236 | 0.0 | 0.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0128 | | | 0.15 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19987 ave 19987 max 19987 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: 1.96456e+06 ave 1.96456e+06 max 1.96456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1964564 Ave neighs/atom = 665.503 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.91 | 16.91 | 16.91 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -8597.0202 0 -8597.0202 -4411.7429 48806.927 76 0 -8597.1709 0 -8597.1709 -2080.0358 48651.878 Loop time of 0.336476 on 1 procs for 3 steps with 2952 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8597.02015573 -8597.16830768 -8597.17088938 Force two-norm initial, final = 122.951 3.40021 Force max component initial, final = 109.622 3.33412 Final line search alpha, max atom move = 7.11058e-05 0.000237075 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33336 | 0.33336 | 0.33336 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082231 | 0.00082231 | 0.00082231 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002291 | | | 0.68 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20066 ave 20066 max 20066 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: 1.95411e+06 ave 1.95411e+06 max 1.95411e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1954112 Ave neighs/atom = 661.962 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 16.04 | 16.04 | 16.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8597.1709 0 -8597.1709 -2080.0358 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 atoms 139.8% 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20088 ave 20088 max 20088 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: 1.96017e+06 ave 1.96017e+06 max 1.96017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960166 Ave neighs/atom = 664.013 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) = 16.04 | 16.04 | 16.04 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 -8597.1709 -8597.1709 38.860504 127.0312 9.855548 -2080.0358 -2080.0358 109.70643 -6369.7281 19.914383 2.5978619 1181.3728 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 atoms 209.7% 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20088 ave 20088 max 20088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 980083 ave 980083 max 980083 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.96017e+06 ave 1.96017e+06 max 1.96017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1960166 Ave neighs/atom = 664.013 Neighbor list builds = 0 Dangerous builds = 0 2952 -8597.17088938404 eV 2.59786193879525 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09