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 = 3.65334 3.65334 3.65334 Created orthogonal box = (0 -55.1679 0) to (39.007 55.1679 5.16661) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15901 6.29066 5.16661 Created 916 atoms create_atoms CPU = 0.00214887 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15901 6.29066 5.16661 Created 916 atoms create_atoms CPU = 0.00201297 secs 916 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 26 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1820 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.391 | 6.391 | 6.391 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5864.2573 0 -5864.2573 10576.725 201 0 -5940.929 0 -5940.929 -3318.526 Loop time of 4.34518 on 1 procs for 201 steps with 1820 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 = -5864.25728713 -5940.92422046 -5940.92895487 Force two-norm initial, final = 70.9593 0.272091 Force max component initial, final = 13.1434 0.0286606 Final line search alpha, max atom move = 0.911138 0.0261138 Iterations, force evaluations = 201 382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2269 | 4.2269 | 4.2269 | 0.0 | 97.28 Neigh | 0.058419 | 0.058419 | 0.058419 | 0.0 | 1.34 Comm | 0.037074 | 0.037074 | 0.037074 | 0.0 | 0.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02283 | | | 0.53 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11154 ave 11154 max 11154 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: 409204 ave 409204 max 409204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409204 Ave neighs/atom = 224.837 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 : 201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.391 | 6.391 | 6.391 Mbytes Step Temp E_pair E_mol TotEng Press Volume 201 0 -5940.929 0 -5940.929 -3318.526 22236.443 202 0 -5940.9315 0 -5940.9315 -2860.0725 22228.655 Loop time of 0.037636 on 1 procs for 1 steps with 1820 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 = -5940.92895487 -5940.92895487 -5940.93148425 Force two-norm initial, final = 13.5535 3.9548 Force max component initial, final = 13.5273 3.94065 Final line search alpha, max atom move = 7.39247e-05 0.000291311 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036551 | 0.036551 | 0.036551 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007923 | | | 2.11 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11128 ave 11128 max 11128 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: 409212 ave 409212 max 409212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409212 Ave neighs/atom = 224.842 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.529 | 6.529 | 6.529 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5940.9315 0 -5940.9315 -2860.0725 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1820 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11136 ave 11136 max 11136 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: 409248 ave 409248 max 409248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409248 Ave neighs/atom = 224.862 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) = 6.529 | 6.529 | 6.529 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 -5940.9315 -5940.9315 38.992522 110.33588 5.1667222 -2860.0725 -2860.0725 13.938015 -8878.1923 284.0368 2.367549 1118.0546 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1820 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1820 ave 1820 max 1820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11136 ave 11136 max 11136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 204624 ave 204624 max 204624 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 409248 ave 409248 max 409248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409248 Ave neighs/atom = 224.862 Neighbor list builds = 0 Dangerous builds = 0 1820 -5940.93148425142 eV 2.36754897500708 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04