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 = 4.05 4.05 4.05 Created orthogonal box = (0 -77.3792 0) to (77.3751 77.3792 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72364 5.72364 4.05 Created 1462 atoms create_atoms CPU = 0.000530958 secs 1462 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72364 5.72364 4.05 Created 1462 atoms create_atoms CPU = 0.000394106 secs 1462 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 19 37 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 8.49954 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2892 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 19 37 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 10.5 | 10.5 | 10.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9671.7551 0 -9671.7551 -1135.0402 368 0 -9704.0506 0 -9704.0506 -6326.6312 Loop time of 7.76952 on 1 procs for 368 steps with 2892 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 = -9671.75513768 -9704.05062472 -9704.05062472 Force two-norm initial, final = 16.5893 1.72462e-07 Force max component initial, final = 2.49943 2.24976e-08 Final line search alpha, max atom move = 1 2.24976e-08 Iterations, force evaluations = 368 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.647 | 7.647 | 7.647 | 0.0 | 98.42 Neigh | 0.010985 | 0.010985 | 0.010985 | 0.0 | 0.14 Comm | 0.068339 | 0.068339 | 0.068339 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04321 | | | 0.56 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16652 ave 16652 max 16652 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: 407108 ave 407108 max 407108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 407108 Ave neighs/atom = 140.77 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 : 368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.5 | 10.5 | 10.5 Mbytes Step Temp E_pair E_mol TotEng Press Volume 368 0 -9704.0506 0 -9704.0506 -6326.6312 48496.535 1368 0 -9704.4306 0 -9704.4306 -2160.9733 48238.812 Loop time of 21.9872 on 1 procs for 1000 steps with 2892 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 = -9704.05062472 -9704.43058219 -9704.43058249 Force two-norm initial, final = 201.646 0.0928788 Force max component initial, final = 143.536 0.0795693 Final line search alpha, max atom move = 0.0801834 0.00638014 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.192 | 21.192 | 21.192 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17296 | 0.17296 | 0.17296 | 0.0 | 0.79 Output | 1.8835e-05 | 1.8835e-05 | 1.8835e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.6224 | | | 2.83 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16730 ave 16730 max 16730 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: 408360 ave 408360 max 408360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 408360 Ave neighs/atom = 141.203 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 = 8.49954 ghost atom cutoff = 8.49954 binsize = 4.24977, bins = 19 37 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.49954 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) = 10.01 | 10.01 | 10.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9704.4306 0 -9704.4306 -2160.9733 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16730 ave 16730 max 16730 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: 409432 ave 409432 max 409432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409432 Ave neighs/atom = 141.574 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) = 10.01 | 10.01 | 10.01 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 -9704.4306 -9704.4306 77.182362 154.75839 4.0385395 -2160.9733 -2160.9733 -0.77754016 -6479.507 -2.6352923 2.5684223 282.10996 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16730 ave 16730 max 16730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204716 ave 204716 max 204716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409432 ave 409432 max 409432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409432 Ave neighs/atom = 141.574 Neighbor list builds = 0 Dangerous builds = 0 2892 -9704.43058248917 eV 2.56842233323633 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29