LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -54.2623 0) to (54.2583 54.2623 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.69562 5.69562 4.03299 Created 726 atoms create_atoms CPU = 0.000258923 secs 726 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.69562 5.69562 4.03299 Created 726 atoms create_atoms CPU = 0.000141859 secs 726 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 16 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1424 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 16 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4091.8761 0 -4091.8761 -151.16535 484 0 -4150.8058 0 -4150.8058 -11123.689 Loop time of 17.2149 on 1 procs for 484 steps with 1424 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 = -4091.87609432 -4150.80577976 -4150.80577976 Force two-norm initial, final = 20.8326 1.48156e-08 Force max component initial, final = 3.62557 2.13081e-09 Final line search alpha, max atom move = 1 2.13081e-09 Iterations, force evaluations = 484 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.032 | 17.032 | 17.032 | 0.0 | 98.94 Neigh | 0.072152 | 0.072152 | 0.072152 | 0.0 | 0.42 Comm | 0.084679 | 0.084679 | 0.084679 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0263 | | | 0.15 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20056 ave 20056 max 20056 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: 930832 ave 930832 max 930832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930832 Ave neighs/atom = 653.674 Neighbor list builds = 5 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 : 484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.24 | 12.24 | 12.24 Mbytes Step Temp E_pair E_mol TotEng Press Volume 484 0 -4150.8058 0 -4150.8058 -11123.689 23747.714 1484 0 -4151.5772 0 -4151.5772 -4342.6402 23526.016 Loop time of 38.0779 on 1 procs for 1000 steps with 1424 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 = -4150.80577976 -4151.57723719 -4151.57723738 Force two-norm initial, final = 140.372 0.0345753 Force max component initial, final = 131.52 0.027013 Final line search alpha, max atom move = 0.0458458 0.00123843 Iterations, force evaluations = 1000 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.449 | 37.449 | 37.449 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17492 | 0.17492 | 0.17492 | 0.0 | 0.46 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4539 | | | 1.19 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 20008 ave 20008 max 20008 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: 932408 ave 932408 max 932408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 932408 Ave neighs/atom = 654.781 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 8 16 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 11.75 | 11.75 | 11.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4151.5772 0 -4151.5772 -4342.6402 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19992 ave 19992 max 19992 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: 933800 ave 933800 max 933800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 933800 Ave neighs/atom = 655.758 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.75 | 11.75 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 -4151.5772 -4151.5772 54.466378 108.52469 3.9800759 -4342.6402 -4342.6402 -1.8467021 -13026.676 0.60163102 2.5649016 179.83644 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19992 ave 19992 max 19992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 466900 ave 466900 max 466900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 933800 ave 933800 max 933800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 933800 Ave neighs/atom = 655.758 Neighbor list builds = 0 Dangerous builds = 0 1424 -4151.5772373823 eV 2.56490162050016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:55