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 = 3.99461 3.99461 3.99461 Created orthogonal box = (0 -70.6758 0) to (70.6718 70.6758 3.99461) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64472 5.64472 3.99461 Created 1254 atoms create_atoms CPU = 0.000476122 secs 1254 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64472 5.64472 3.99461 Created 1254 atoms create_atoms CPU = 0.000341892 secs 1254 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 19 38 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 7.6001 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2476 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 9.997 | 9.997 | 9.997 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8094.2105 0 -8094.2105 507.04469 372 0 -8126.8533 0 -8126.8533 -4106.8782 Loop time of 11.5267 on 1 procs for 372 steps with 2476 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 = -8094.21054039 -8126.853333 -8126.853333 Force two-norm initial, final = 17.0528 1.36974e-05 Force max component initial, final = 2.85116 2.08662e-06 Final line search alpha, max atom move = 1 2.08662e-06 Iterations, force evaluations = 372 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.387 | 11.387 | 11.387 | 0.0 | 98.79 Neigh | 0.046076 | 0.046076 | 0.046076 | 0.0 | 0.40 Comm | 0.05712 | 0.05712 | 0.05712 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03673 | | | 0.32 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14199 ave 14199 max 14199 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: 324116 ave 324116 max 324116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324116 Ave neighs/atom = 130.903 Neighbor list builds = 6 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 : 372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.998 | 9.998 | 9.998 Mbytes Step Temp E_pair E_mol TotEng Press Volume 372 0 -8126.8533 0 -8126.8533 -4106.8782 39904.465 898 0 -8127.1146 0 -8127.1146 -1903.0868 39680.274 Loop time of 18.1857 on 1 procs for 526 steps with 2476 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8126.853333 -8127.1146009 -8127.1146009 Force two-norm initial, final = 84.7389 0.0061707 Force max component initial, final = 79.363 0.00212359 Final line search alpha, max atom move = 0.000267541 5.68145e-07 Iterations, force evaluations = 526 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.824 | 17.824 | 17.824 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077222 | 0.077222 | 0.077222 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2847 | | | 1.57 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14219 ave 14219 max 14219 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: 324584 ave 324584 max 324584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324584 Ave neighs/atom = 131.092 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 = 7.6001 ghost atom cutoff = 7.6001 binsize = 3.80005, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6001 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) = 9.511 | 9.511 | 9.511 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8127.1146 0 -8127.1146 -1903.0868 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2476 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: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14194 ave 14194 max 14194 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: 325608 ave 325608 max 325608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325608 Ave neighs/atom = 131.506 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) = 9.511 | 9.511 | 9.511 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 -8127.1146 -8127.1146 70.77524 141.35166 3.9663624 -1903.0868 -1903.0868 0.085869794 -5709.3943 0.048122675 2.5511796 172.88172 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2476 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 | | 2.146e-06 | | |100.00 Nlocal: 2476 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14194 ave 14194 max 14194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162804 ave 162804 max 162804 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325608 ave 325608 max 325608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325608 Ave neighs/atom = 131.506 Neighbor list builds = 0 Dangerous builds = 0 2476 -8127.11460089563 eV 2.55117964426295 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:29