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 = 4.05 4.05 4.05 Created orthogonal box = (0 -80.19 0) to (49.1036 80.19 9.92043) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67865 5.72757 6.61362 Created 2357 atoms create_atoms CPU = 0.00100207 secs 2357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67865 5.72757 6.61362 Created 2357 atoms create_atoms CPU = 0.000864029 secs 2357 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 42 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 47 atoms, new total = 4667 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 42 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 11.4 | 11.4 | 11.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15640.875 0 -15640.875 -515.53682 21 0 -15665.722 0 -15665.722 -1733.0974 Loop time of 0.337776 on 1 procs for 21 steps with 4667 atoms 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15640.8754259 -15665.7095374 -15665.7221427 Force two-norm initial, final = 27.0987 0.241535 Force max component initial, final = 5.30962 0.0357867 Final line search alpha, max atom move = 1 0.0357867 Iterations, force evaluations = 21 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31371 | 0.31371 | 0.31371 | 0.0 | 92.88 Neigh | 0.017718 | 0.017718 | 0.017718 | 0.0 | 5.25 Comm | 0.0029144 | 0.0029144 | 0.0029144 | 0.0 | 0.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003432 | | | 1.02 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524 ave 12524 max 12524 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: 611620 ave 611620 max 611620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611620 Ave neighs/atom = 131.052 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 : 21 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.4 | 11.4 | 11.4 Mbytes Step Temp E_pair E_mol TotEng Press Volume 21 0 -15665.722 0 -15665.722 -1733.0974 78125.777 23 0 -15665.826 0 -15665.826 -6.8018428 77954.806 Loop time of 0.032552 on 1 procs for 2 steps with 4667 atoms 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15665.7221427 -15665.8243887 -15665.8255796 Force two-norm initial, final = 133.334 0.749129 Force max component initial, final = 96.3684 0.506387 Final line search alpha, max atom move = 9.13427e-05 4.62547e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031264 | 0.031264 | 0.031264 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009911 | | | 3.04 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524 ave 12524 max 12524 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: 611664 ave 611664 max 611664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611664 Ave neighs/atom = 131.061 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 13 42 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 10.91 | 10.91 | 10.91 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15665.826 0 -15665.826 -6.8018428 Loop time of 2.14577e-06 on 1 procs for 0 steps with 4667 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: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524 ave 12524 max 12524 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: 612058 ave 612058 max 612058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612058 Ave neighs/atom = 131.146 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) = 10.91 | 10.91 | 10.91 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 -15665.826 -15665.826 49.051446 160.37992 9.9092568 -6.8018428 -6.8018428 10.396514 -20.749525 -10.052517 2.5443431 2430.3614 Loop time of 1.90735e-06 on 1 procs for 0 steps with 4667 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 | | 1.907e-06 | | |100.00 Nlocal: 4667 ave 4667 max 4667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12524 ave 12524 max 12524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 306029 ave 306029 max 306029 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612058 ave 612058 max 612058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612058 Ave neighs/atom = 131.146 Neighbor list builds = 0 Dangerous builds = 0 4667 -15665.8255795759 eV 2.54434314684742 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00