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 = 4.0333 4.0333 4.0333 Created orthogonal box = (0 -76.1042 0) to (38.0501 76.1042 4.0333) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55788 5.55788 4.0333 Created 714 atoms create_atoms CPU = 0.000352144 secs 714 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55788 5.55788 4.0333 Created 714 atoms create_atoms CPU = 0.000232935 secs 714 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1412 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4729.2715 0 -4729.2715 1654.8117 298 0 -4746.7196 0 -4746.7196 -2230.5198 Loop time of 3.23186 on 1 procs for 298 steps with 1412 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4729.27149411 -4746.71962699 -4746.71962699 Force two-norm initial, final = 25.766 4.42926e-06 Force max component initial, final = 6.4281 6.85389e-07 Final line search alpha, max atom move = 1 6.85389e-07 Iterations, force evaluations = 298 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1678 | 3.1678 | 3.1678 | 0.0 | 98.02 Neigh | 0.01156 | 0.01156 | 0.01156 | 0.0 | 0.36 Comm | 0.033831 | 0.033831 | 0.033831 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01866 | | | 0.58 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9984 ave 9984 max 9984 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: 199480 ave 199480 max 199480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199480 Ave neighs/atom = 141.275 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 : 298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.528 | 5.528 | 5.528 Mbytes Step Temp E_pair E_mol TotEng Press Volume 298 0 -4746.7196 0 -4746.7196 -2230.5198 23359.051 1298 0 -4746.7547 0 -4746.7547 -416.36014 23305.115 Loop time of 10.7614 on 1 procs for 1000 steps with 1412 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4746.71962699 -4746.75467082 -4746.75467082 Force two-norm initial, final = 42.3156 0.00240095 Force max component initial, final = 31.6497 0.00105272 Final line search alpha, max atom move = 0.243262 0.000256086 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.313 | 10.313 | 10.313 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10254 | 0.10254 | 0.10254 | 0.0 | 0.95 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3454 | | | 3.21 Nlocal: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9972 ave 9972 max 9972 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: 198920 ave 198920 max 198920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 198920 Ave neighs/atom = 140.878 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.666 | 5.666 | 5.666 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4746.7547 0 -4746.7547 -416.36014 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9986 ave 9986 max 9986 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: 199108 ave 199108 max 199108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199108 Ave neighs/atom = 141.011 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) = 5.666 | 5.666 | 5.666 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 -4746.7547 -4746.7547 38.01523 152.20844 4.0276794 -416.36014 -416.36014 0.046682661 -1249.1994 0.072271054 2.5805226 619.51539 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1412 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: 1412 ave 1412 max 1412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9986 ave 9986 max 9986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 99554 ave 99554 max 99554 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 199108 ave 199108 max 199108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199108 Ave neighs/atom = 141.011 Neighbor list builds = 0 Dangerous builds = 0 1412 -4746.75467081716 eV 2.58052263212615 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14