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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -56.3481 0) to (56.3441 56.3481 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.2278 5.2278 4.04527 Created 778 atoms create_atoms CPU = 0.000329971 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.2278 5.2278 4.04527 Created 778 atoms create_atoms CPU = 0.000197887 secs 778 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1530 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.951 | 5.951 | 5.951 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5187.4156 0 -5187.4156 -1425.8765 370 0 -5200.5228 0 -5200.5228 -5519.62 Loop time of 5.42043 on 1 procs for 370 steps with 1530 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 = -5187.41560178 -5200.52282467 -5200.52282467 Force two-norm initial, final = 17.2572 3.38184e-05 Force max component initial, final = 3.95719 5.01493e-06 Final line search alpha, max atom move = 1 5.01493e-06 Iterations, force evaluations = 370 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3313 | 5.3313 | 5.3313 | 0.0 | 98.36 Neigh | 0.0084689 | 0.0084689 | 0.0084689 | 0.0 | 0.16 Comm | 0.054954 | 0.054954 | 0.054954 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02574 | | | 0.47 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12810 ave 12810 max 12810 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: 321644 ave 321644 max 321644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321644 Ave neighs/atom = 210.225 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 : 370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.951 | 5.951 | 5.951 Mbytes Step Temp E_pair E_mol TotEng Press Volume 370 0 -5200.5228 0 -5200.5228 -5519.62 25686.539 1370 0 -5200.7902 0 -5200.7902 -828.91139 25533.702 Loop time of 14.5284 on 1 procs for 1000 steps with 1530 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 = -5200.52282467 -5200.79022102 -5200.79022103 Force two-norm initial, final = 119.947 0.00548116 Force max component initial, final = 94.6018 0.00292291 Final line search alpha, max atom move = 0.172068 0.000502938 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.973 | 13.973 | 13.973 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13383 | 0.13383 | 0.13383 | 0.0 | 0.92 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4214 | | | 2.90 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12798 ave 12798 max 12798 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: 319288 ave 319288 max 319288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319288 Ave neighs/atom = 208.685 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 12 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.089 | 6.089 | 6.089 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5200.7902 0 -5200.7902 -828.91139 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12804 ave 12804 max 12804 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: 329752 ave 329752 max 329752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329752 Ave neighs/atom = 215.524 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) = 6.089 | 6.089 | 6.089 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 -5200.7902 -5200.7902 56.247787 112.69629 4.028086 -828.91139 -828.91139 0.18309181 -2486.7942 -0.12308409 2.5668965 1003.6974 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1530 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 | | 1.192e-06 | | |100.00 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12804 ave 12804 max 12804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164876 ave 164876 max 164876 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 329752 ave 329752 max 329752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329752 Ave neighs/atom = 215.524 Neighbor list builds = 0 Dangerous builds = 0 1530 -5200.79022103189 eV 2.56689647028254 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20