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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -56.9321 0) to (34.8614 56.9321 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62281 5.5092 5.90321 Created 1493 atoms create_atoms CPU = 0.000715971 secs 1493 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62281 5.5092 5.90321 Created 1493 atoms create_atoms CPU = 0.000611067 secs 1493 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 28 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 8.39534 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2952 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.047 | 7.047 | 7.047 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10375.734 0 -10375.734 2441.4947 25 0 -10427.154 0 -10427.154 -3106.5595 Loop time of 0.461715 on 1 procs for 25 steps with 2952 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10375.7337061 -10427.1459912 -10427.1537715 Force two-norm initial, final = 50.3545 0.280211 Force max component initial, final = 8.53682 0.0570828 Final line search alpha, max atom move = 1 0.0570828 Iterations, force evaluations = 25 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44482 | 0.44482 | 0.44482 | 0.0 | 96.34 Neigh | 0.011513 | 0.011513 | 0.011513 | 0.0 | 2.49 Comm | 0.0027738 | 0.0027738 | 0.0027738 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002609 | | | 0.57 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11654 ave 11654 max 11654 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: 589498 ave 589498 max 589498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589498 Ave neighs/atom = 199.694 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.428 | 7.428 | 7.428 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -10427.154 0 -10427.154 -3106.5595 35148.845 28 0 -10427.255 0 -10427.255 -441.03849 35081.601 Loop time of 0.081207 on 1 procs for 3 steps with 2952 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10427.1537715 -10427.2507672 -10427.2551379 Force two-norm initial, final = 104.333 0.308709 Force max component initial, final = 98.7148 0.0831413 Final line search alpha, max atom move = 5.09014e-05 4.23201e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079256 | 0.079256 | 0.079256 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001538 | | | 1.89 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11650 ave 11650 max 11650 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: 590458 ave 590458 max 590458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590458 Ave neighs/atom = 200.02 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 = 8.39534 ghost atom cutoff = 8.39534 binsize = 4.19767, bins = 9 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.39534 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) = 7.566 | 7.566 | 7.566 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10427.255 0 -10427.255 -441.03849 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11650 ave 11650 max 11650 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: 590638 ave 590638 max 590638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590638 Ave neighs/atom = 200.081 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) = 7.566 | 7.566 | 7.566 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 -10427.255 -10427.255 34.868237 113.86413 8.836138 -441.03849 -441.03849 -3.797806 -1321.1084 1.7907769 2.3357434 934.73848 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11650 ave 11650 max 11650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 295319 ave 295319 max 295319 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590638 ave 590638 max 590638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590638 Ave neighs/atom = 200.081 Neighbor list builds = 0 Dangerous builds = 0 2952 -10427.25513794 eV 2.33574339815875 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00