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 = 3.59279 3.59279 3.59279 Created orthogonal box = (0 -35.9315 0) to (17.9639 35.9315 3.59279) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0299 5.0299 3.59279 Created 202 atoms create_atoms CPU = 0.000159979 secs 202 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0299 5.0299 3.59279 Created 202 atoms create_atoms CPU = 6.69956e-05 secs 202 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 6 21 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 6.98409 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 398 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 6 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1361.2502 0 -1361.2502 31189.239 77 0 -1391.6426 0 -1391.6426 1335.0907 Loop time of 0.371794 on 1 procs for 77 steps with 398 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1361.25022174 -1391.64134454 -1391.64260709 Force two-norm initial, final = 33.5733 0.104692 Force max component initial, final = 11.6141 0.0185801 Final line search alpha, max atom move = 1 0.0185801 Iterations, force evaluations = 77 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36474 | 0.36474 | 0.36474 | 0.0 | 98.10 Neigh | 0.0027072 | 0.0027072 | 0.0027072 | 0.0 | 0.73 Comm | 0.0028129 | 0.0028129 | 0.0028129 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001534 | | | 0.41 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 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: 52824 ave 52824 max 52824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52824 Ave neighs/atom = 132.724 Neighbor list builds = 2 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.454 | 4.454 | 4.454 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -1391.6426 0 -1391.6426 1335.0907 4638.074 81 0 -1391.6602 0 -1391.6602 410.85974 4641.2505 Loop time of 0.012738 on 1 procs for 4 steps with 398 atoms 157.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1391.64260709 -1391.66017419 -1391.66019593 Force two-norm initial, final = 9.08296 0.295822 Force max component initial, final = 7.52321 0.261608 Final line search alpha, max atom move = 0.00196839 0.000514945 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.01239 | 0.01239 | 0.01239 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002539 | | | 1.99 Nlocal: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 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: 52788 ave 52788 max 52788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52788 Ave neighs/atom = 132.633 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 = 6.98409 ghost atom cutoff = 6.98409 binsize = 3.49204, bins = 6 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.98409 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) = 4.591 | 4.591 | 4.591 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1391.6602 0 -1391.6602 410.85974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 398 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: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 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: 52780 ave 52780 max 52780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52780 Ave neighs/atom = 132.613 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) = 4.591 | 4.591 | 4.591 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 -1391.6602 -1391.6602 17.922506 71.862917 3.6035573 410.85974 410.85974 9.081256 1132.9192 90.578749 2.30204 155.41181 Loop time of 9.53674e-07 on 1 procs for 0 steps with 398 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: 398 ave 398 max 398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3397 ave 3397 max 3397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26390 ave 26390 max 26390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52780 ave 52780 max 52780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52780 Ave neighs/atom = 132.613 Neighbor list builds = 0 Dangerous builds = 0 398 -1391.66019592563 eV 2.30203999017174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00