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 = 3.60735 3.60735 3.60735 Created orthogonal box = (0 -59.0585 0) to (41.7581 59.0585 5.10157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.23256 5.72921 5.10157 Created 1080 atoms create_atoms CPU = 0.00243187 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.23256 5.72921 5.10157 Created 1080 atoms create_atoms CPU = 0.00216889 secs 1080 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 20 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 12.1544 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 13.98 | 13.98 | 13.98 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7437.7642 0 -7437.7642 16524.559 67 0 -7555.5872 0 -7555.5872 2868.2163 Loop time of 6.40292 on 1 procs for 67 steps with 2144 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7437.76423867 -7555.5807805 -7555.58723998 Force two-norm initial, final = 93.7367 0.300614 Force max component initial, final = 11.8375 0.0142616 Final line search alpha, max atom move = 1 0.0142616 Iterations, force evaluations = 67 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3334 | 6.3334 | 6.3334 | 0.0 | 98.91 Neigh | 0.034958 | 0.034958 | 0.034958 | 0.0 | 0.55 Comm | 0.024718 | 0.024718 | 0.024718 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009889 | | | 0.15 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22432 ave 22432 max 22432 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: 1.35197e+06 ave 1.35197e+06 max 1.35197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1351968 Ave neighs/atom = 630.582 Neighbor list builds = 1 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 : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.98 | 13.98 | 13.98 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -7555.5872 0 -7555.5872 2868.2163 25162.694 71 0 -7555.7958 0 -7555.7958 -354.59451 25220.565 Loop time of 0.336411 on 1 procs for 4 steps with 2144 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7555.58723998 -7555.79499711 -7555.79579466 Force two-norm initial, final = 137.497 1.58845 Force max component initial, final = 137.404 1.54795 Final line search alpha, max atom move = 0.000119675 0.000185251 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33234 | 0.33234 | 0.33234 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011425 | 0.0011425 | 0.0011425 | 0.0 | 0.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002931 | | | 0.87 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22492 ave 22492 max 22492 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: 1.3479e+06 ave 1.3479e+06 max 1.3479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1347904 Ave neighs/atom = 628.687 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 = 12.1544 ghost atom cutoff = 12.1544 binsize = 6.0772, bins = 7 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1544 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) = 13.49 | 13.49 | 13.49 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7555.7958 0 -7555.7958 -354.59451 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22456 ave 22456 max 22456 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: 1.34643e+06 ave 1.34643e+06 max 1.34643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346432 Ave neighs/atom = 628 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) = 13.49 | 13.49 | 13.49 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 -7555.7958 -7555.7958 41.882669 118.11703 5.0980951 -354.59451 -354.59451 98.629441 -1152.1523 -10.260728 2.3774365 1278.1714 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 22456 ave 22456 max 22456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 673216 ave 673216 max 673216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.34643e+06 ave 1.34643e+06 max 1.34643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1346432 Ave neighs/atom = 628 Neighbor list builds = 0 Dangerous builds = 0 2144 -7555.79579465733 eV 2.3774364805164 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07