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 = 4.03208 4.03208 4.03208 Created orthogonal box = (0 -75.0051 0) to (75.0011 75.0051 4.03208) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.63592 5.63592 4.03208 Created 1386 atoms create_atoms CPU = 0.000380993 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.63592 5.63592 4.03208 Created 1386 atoms create_atoms CPU = 0.000247955 secs 1386 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 20 40 2 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 7.55805 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2738 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 20 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9152.3405 0 -9152.3405 23.973176 290 0 -9180.2441 0 -9180.2441 -5665.6972 Loop time of 3.44064 on 1 procs for 290 steps with 2738 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9152.34050264 -9180.24407783 -9180.24407783 Force two-norm initial, final = 27.2515 5.7663e-05 Force max component initial, final = 4.9078 9.59797e-06 Final line search alpha, max atom move = 1 9.59797e-06 Iterations, force evaluations = 290 570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.358 | 3.358 | 3.358 | 0.0 | 97.60 Neigh | 0.0063801 | 0.0063801 | 0.0063801 | 0.0 | 0.19 Comm | 0.046052 | 0.046052 | 0.046052 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03018 | | | 0.88 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15334 ave 15334 max 15334 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: 322236 ave 322236 max 322236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322236 Ave neighs/atom = 117.69 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 : 290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.05 | 10.05 | 10.05 Mbytes Step Temp E_pair E_mol TotEng Press Volume 290 0 -9180.2441 0 -9180.2441 -5665.6972 45364.645 1290 0 -9180.6107 0 -9180.6107 -1477.7609 45125.036 Loop time of 12.9049 on 1 procs for 1000 steps with 2738 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 = -9180.24407783 -9180.61074597 -9180.61074626 Force two-norm initial, final = 193.103 0.102731 Force max component initial, final = 147.992 0.0604225 Final line search alpha, max atom move = 0.0301347 0.00182081 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.184 | 12.184 | 12.184 | 0.0 | 94.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15523 | 0.15523 | 0.15523 | 0.0 | 1.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.5656 | | | 4.38 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15367 ave 15367 max 15367 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: 307676 ave 307676 max 307676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 307676 Ave neighs/atom = 112.373 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 = 7.55805 ghost atom cutoff = 7.55805 binsize = 3.77903, bins = 20 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.55805 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) = 9.563 | 9.563 | 9.563 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9180.6107 0 -9180.6107 -1477.7609 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15367 ave 15367 max 15367 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: 326424 ave 326424 max 326424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326424 Ave neighs/atom = 119.22 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) = 9.563 | 9.563 | 9.563 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 -9180.6107 -9180.6107 74.764914 150.01019 4.0234534 -1477.7609 -1477.7609 2.0531191 -4437.4766 2.140727 2.4907395 1033.7154 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15367 ave 15367 max 15367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163212 ave 163212 max 163212 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 326424 ave 326424 max 326424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 326424 Ave neighs/atom = 119.22 Neighbor list builds = 0 Dangerous builds = 0 2738 -9180.61074625781 eV 2.49073950816812 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16