LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -69.0651 0) to (69.0609 69.0651 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90484 5.90484 4.21072 Created 1078 atoms create_atoms CPU = 0.000302076 secs 1078 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90484 5.90484 4.21072 Created 1078 atoms create_atoms CPU = 0.000190973 secs 1078 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2128 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.05 | 6.05 | 6.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7900.9883 0 -7900.9883 966.34037 356 0 -7923.2547 0 -7923.2547 -2226.7447 Loop time of 5.72797 on 1 procs for 356 steps with 2128 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 = -7900.98830728 -7923.25473102 -7923.25473102 Force two-norm initial, final = 27.9606 1.38966e-06 Force max component initial, final = 7.04717 2.34805e-07 Final line search alpha, max atom move = 1 2.34805e-07 Iterations, force evaluations = 356 697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6196 | 5.6196 | 5.6196 | 0.0 | 98.11 Neigh | 0.02348 | 0.02348 | 0.02348 | 0.0 | 0.41 Comm | 0.053154 | 0.053154 | 0.053154 | 0.0 | 0.93 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03172 | | | 0.55 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13161 ave 13161 max 13161 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: 363988 ave 363988 max 363988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363988 Ave neighs/atom = 171.047 Neighbor list builds = 3 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 : 356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.055 | 6.055 | 6.055 Mbytes Step Temp E_pair E_mol TotEng Press Volume 356 0 -7923.2547 0 -7923.2547 -2226.7447 40167.74 1356 0 -7923.3595 0 -7923.3595 -497.90236 39989.911 Loop time of 16.9744 on 1 procs for 1000 steps with 2128 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -7923.25473102 -7923.35953978 -7923.35953988 Force two-norm initial, final = 66.3973 0.0162822 Force max component initial, final = 47.309 0.0107783 Final line search alpha, max atom move = 0.0449288 0.000484258 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14411 | 0.14411 | 0.14411 | 0.0 | 0.85 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5007 | | | 2.95 Nlocal: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13671 ave 13671 max 13671 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: 364684 ave 364684 max 364684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 364684 Ave neighs/atom = 171.374 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 16 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 6.195 | 6.195 | 6.195 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7923.3595 0 -7923.3595 -497.90236 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 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: 365868 ave 365868 max 365868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365868 Ave neighs/atom = 171.93 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.195 | 6.195 | 6.195 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 -7923.3595 -7923.3595 68.901829 138.13026 4.2017563 -497.90236 -497.90236 0.19044395 -1493.4666 -0.43090956 2.7321166 1311.4038 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2128 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: 2128 ave 2128 max 2128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13880 ave 13880 max 13880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 182934 ave 182934 max 182934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 365868 ave 365868 max 365868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 365868 Ave neighs/atom = 171.93 Neighbor list builds = 0 Dangerous builds = 0 2128 -7718.96688483734 eV 2.73211660901637 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22