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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -59.8019 0) to (24.4126 59.8019 8.45678) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.85903 5.18253 5.63785 Created 1206 atoms create_atoms CPU = 0.000412941 secs 1206 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.85903 5.18253 5.63785 Created 1206 atoms create_atoms CPU = 0.000289917 secs 1206 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 7 31 3 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2384 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 7 31 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.562 | 6.562 | 6.562 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10687.324 0 -10687.324 -1202.9235 28 0 -10709.256 0 -10709.256 -7540.8083 Loop time of 0.493189 on 1 procs for 28 steps with 2384 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10687.323514 -10709.2473567 -10709.2561053 Force two-norm initial, final = 35.1168 0.275808 Force max component initial, final = 5.45445 0.034286 Final line search alpha, max atom move = 1 0.034286 Iterations, force evaluations = 28 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47769 | 0.47769 | 0.47769 | 0.0 | 96.86 Neigh | 0.008955 | 0.008955 | 0.008955 | 0.0 | 1.82 Comm | 0.0036178 | 0.0036178 | 0.0036178 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002928 | | | 0.59 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 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: 474788 ave 474788 max 474788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474788 Ave neighs/atom = 199.156 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 : 28 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.563 | 6.563 | 6.563 Mbytes Step Temp E_pair E_mol TotEng Press Volume 28 0 -10709.256 0 -10709.256 -7540.8083 24692.432 30 0 -10709.375 0 -10709.375 -14.389706 24647.294 Loop time of 0.0357049 on 1 procs for 2 steps with 2384 atoms 112.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10709.2561053 -10709.3707013 -10709.37459 Force two-norm initial, final = 178.631 6.95308 Force max component initial, final = 144.024 5.66855 Final line search alpha, max atom move = 6.58065e-05 0.000373028 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034657 | 0.034657 | 0.034657 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008087 | | | 2.27 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 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: 474584 ave 474584 max 474584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474584 Ave neighs/atom = 199.07 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 7 31 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.701 | 6.701 | 6.701 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10709.375 0 -10709.375 -14.389706 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 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: 474620 ave 474620 max 474620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474620 Ave neighs/atom = 199.086 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.701 | 6.701 | 6.701 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 -10709.375 -10709.375 24.400597 119.60377 8.4454719 -14.389706 -14.389706 368.29822 -672.12065 260.65331 2.2678022 792.6032 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 237310 ave 237310 max 237310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474620 ave 474620 max 474620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474620 Ave neighs/atom = 199.086 Neighbor list builds = 0 Dangerous builds = 0 2384 -10709.3745900217 eV 2.26780220783073 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00