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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -56.9579 0) to (28.4771 56.9579 3.64613) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.13522 5.13522 3.64613 Created 490 atoms create_atoms CPU = 0.000771046 secs 490 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.13522 5.13522 3.64613 Created 490 atoms create_atoms CPU = 0.00050211 secs 490 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 27 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 974 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.436 | 5.436 | 5.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3718.5094 0 -3718.5094 20947.67 115 0 -3792.7951 0 -3792.7951 -837.54006 Loop time of 1.22413 on 1 procs for 115 steps with 974 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 = -3718.50937368 -3792.79194112 -3792.79514934 Force two-norm initial, final = 53.8332 0.264846 Force max component initial, final = 14.248 0.0536508 Final line search alpha, max atom move = 1 0.0536508 Iterations, force evaluations = 115 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 95.15 Neigh | 0.035044 | 0.035044 | 0.035044 | 0.0 | 2.86 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 1.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007463 | | | 0.61 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9880 ave 9880 max 9880 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: 216948 ave 216948 max 216948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216948 Ave neighs/atom = 222.739 Neighbor list builds = 4 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 : 115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.436 | 5.436 | 5.436 Mbytes Step Temp E_pair E_mol TotEng Press Volume 115 0 -3792.7951 0 -3792.7951 -837.54006 11828.029 118 0 -3792.8258 0 -3792.8258 -1623.3392 11833.584 Loop time of 0.0243549 on 1 procs for 3 steps with 974 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 = -3792.79514934 -3792.82543875 -3792.82582116 Force two-norm initial, final = 22.6763 1.89439 Force max component initial, final = 17.2594 1.87119 Final line search alpha, max atom move = 0.000241727 0.000452316 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023199 | 0.023199 | 0.023199 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008242 | | | 3.38 Nlocal: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9880 ave 9880 max 9880 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: 216880 ave 216880 max 216880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216880 Ave neighs/atom = 222.669 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.574 | 5.574 | 5.574 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3792.8258 0 -3792.8258 -1623.3392 Loop time of 1.19209e-06 on 1 procs for 0 steps with 974 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9892 ave 9892 max 9892 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: 216856 ave 216856 max 216856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216856 Ave neighs/atom = 222.645 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) = 5.574 | 5.574 | 5.574 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 -3792.8258 -3792.8258 28.433563 113.91589 3.6534295 -1623.3392 -1623.3392 -5.4879338 -5118.3814 253.85173 2.3022373 146.22891 Loop time of 2.14577e-06 on 1 procs for 0 steps with 974 atoms 186.4% 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: 974 ave 974 max 974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9892 ave 9892 max 9892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 108428 ave 108428 max 108428 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216856 ave 216856 max 216856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216856 Ave neighs/atom = 222.645 Neighbor list builds = 0 Dangerous builds = 0 974 -3792.82582116232 eV 2.30223726039156 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01