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 = 3.86934 3.86934 3.86934 Created orthogonal box = (0 -46.7572 0) to (57.261 46.7572 9.4779) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.49078 5.76411 6.3186 Created 1753 atoms create_atoms CPU = 0.000497103 secs 1753 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.49078 5.76411 6.3186 Created 1753 atoms create_atoms CPU = 0.000386 secs 1753 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 14 23 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 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 3492 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 14 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 6.994 | 6.994 | 6.994 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10960.561 0 -10960.561 22103.498 39 0 -11159.603 0 -11159.603 1113.061 Loop time of 0.744862 on 1 procs for 39 steps with 3492 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10960.5611709 -11159.5936721 -11159.6029677 Force two-norm initial, final = 148.921 0.293631 Force max component initial, final = 19.1331 0.0452606 Final line search alpha, max atom move = 1 0.0452606 Iterations, force evaluations = 39 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7095 | 0.7095 | 0.7095 | 0.0 | 95.25 Neigh | 0.026 | 0.026 | 0.026 | 0.0 | 3.49 Comm | 0.0044048 | 0.0044048 | 0.0044048 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004961 | | | 0.67 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10969 ave 10969 max 10969 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: 517506 ave 517506 max 517506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517506 Ave neighs/atom = 148.198 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.994 | 6.994 | 6.994 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -11159.603 0 -11159.603 1113.061 50751.598 41 0 -11159.616 0 -11159.616 57.014602 50788.432 Loop time of 0.068042 on 1 procs for 2 steps with 3492 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11159.6029677 -11159.6160704 -11159.6160764 Force two-norm initial, final = 51.3746 0.462278 Force max component initial, final = 36.6507 0.357074 Final line search alpha, max atom move = 0.00446438 0.00159411 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066434 | 0.066434 | 0.066434 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001284 | | | 1.89 Nlocal: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10983 ave 10983 max 10983 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: 517518 ave 517518 max 517518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517518 Ave neighs/atom = 148.201 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 = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 14 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 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) = 7.131 | 7.131 | 7.131 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11159.616 0 -11159.616 57.014602 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978 ave 10978 max 10978 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: 515468 ave 515468 max 515468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515468 Ave neighs/atom = 147.614 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) = 7.131 | 7.131 | 7.131 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 -11159.616 -11159.616 57.282377 93.514493 9.4812337 57.014602 57.014602 -11.268493 181.4492 0.86310266 2.5451128 1688.9598 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3492 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: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10978 ave 10978 max 10978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257734 ave 257734 max 257734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515468 ave 515468 max 515468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515468 Ave neighs/atom = 147.614 Neighbor list builds = 0 Dangerous builds = 0 3492 -11159.6160764139 eV 2.54511280219443 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01