LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -47.9374 0) to (29.3534 47.9374 8.85037) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.33697 5.44703 5.90025 Created 1079 atoms create_atoms CPU = 0.000893831 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.33697 5.44703 5.90025 Created 1079 atoms create_atoms CPU = 0.000756979 secs 1079 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 19 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 2112 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 8.127 | 8.127 | 8.127 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7278.8818 0 -7278.8818 11146.047 39 0 -7363.853 0 -7363.853 1190.7546 Loop time of 1.38784 on 1 procs for 39 steps with 2112 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 = -7278.88176881 -7363.84693576 -7363.85296078 Force two-norm initial, final = 76.5738 0.29498 Force max component initial, final = 8.22614 0.0150596 Final line search alpha, max atom move = 1 0.0150596 Iterations, force evaluations = 39 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3771 | 1.3771 | 1.3771 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006819 | 0.006819 | 0.006819 | 0.0 | 0.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003901 | | | 0.28 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12975 ave 12975 max 12975 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: 809028 ave 809028 max 809028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809028 Ave neighs/atom = 383.062 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.127 | 8.127 | 8.127 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -7363.853 0 -7363.853 1190.7546 24907.146 42 0 -7363.923 0 -7363.923 2551.3941 24878.261 Loop time of 0.0742788 on 1 procs for 3 steps with 2112 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 = -7363.85296078 -7363.92269749 -7363.92304607 Force two-norm initial, final = 63.7887 1.44885 Force max component initial, final = 61.9067 1.39475 Final line search alpha, max atom move = 0.000192935 0.000269095 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072921 | 0.072921 | 0.072921 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001008 | | | 1.36 Nlocal: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12912 ave 12912 max 12912 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: 807504 ave 807504 max 807504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807504 Ave neighs/atom = 382.341 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 8.264 | 8.264 | 8.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7363.923 0 -7363.923 2551.3941 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2112 atoms 167.8% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12912 ave 12912 max 12912 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: 807600 ave 807600 max 807600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807600 Ave neighs/atom = 382.386 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) = 8.264 | 8.264 | 8.264 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 -7363.923 -7363.923 29.294272 95.87488 8.8579349 2551.3941 2551.3941 -89.641872 7759.0682 -15.243953 2.4389446 449.1188 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2112 atoms 314.6% 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: 2112 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12912 ave 12912 max 12912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 403800 ave 403800 max 403800 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 807600 ave 807600 max 807600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807600 Ave neighs/atom = 382.386 Neighbor list builds = 0 Dangerous builds = 0 2112 -7363.92304606773 eV 2.4389445944954 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01