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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -35.4366 0) to (17.3587 35.4366 7.76307) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.629 4.25201 5.17538 Created 306 atoms create_atoms CPU = 0.000246048 secs 306 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.629 4.25201 5.17538 Created 306 atoms create_atoms CPU = 0.000100136 secs 306 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 594 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6322.5563 0 -6322.5563 12715.151 39 0 -6413.199 0 -6413.199 -12773.577 Loop time of 8.40012 on 1 procs for 39 steps with 594 atoms 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6322.55633496 -6413.19386068 -6413.19902843 Force two-norm initial, final = 105.928 0.207655 Force max component initial, final = 26.5922 0.0153127 Final line search alpha, max atom move = 1 0.0153127 Iterations, force evaluations = 39 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3964 | 8.3964 | 8.3964 | 0.0 | 99.96 Neigh | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.02 Comm | 0.0012114 | 0.0012114 | 0.0012114 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001064 | | | 0.01 Nlocal: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2747 ave 2747 max 2747 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: 38124 ave 38124 max 38124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38124 Ave neighs/atom = 64.1818 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 : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.477 | 4.477 | 4.477 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -6413.199 0 -6413.199 -12773.577 9550.6533 42 0 -6413.3378 0 -6413.3378 -2602.9898 9513.2825 Loop time of 1.10209 on 1 procs for 3 steps with 594 atoms 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6413.19902843 -6413.33321628 -6413.33783804 Force two-norm initial, final = 98.0271 5.6403 Force max component initial, final = 80.8688 5.54532 Final line search alpha, max atom move = 6.16668e-05 0.000341962 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1017 | 1.1017 | 1.1017 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003185 | | | 0.03 Nlocal: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744 ave 2744 max 2744 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: 38244 ave 38244 max 38244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38244 Ave neighs/atom = 64.3838 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 6 22 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.615 | 4.615 | 4.615 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6413.3378 0 -6413.3378 -2602.9898 Loop time of 2.14577e-06 on 1 procs for 0 steps with 594 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: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744 ave 2744 max 2744 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: 38256 ave 38256 max 38256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38256 Ave neighs/atom = 64.404 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) = 4.615 | 4.615 | 4.615 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 -6413.3378 -6413.3378 17.314452 70.873113 7.7524708 -2602.9898 -2602.9898 -168.39554 -8573.212 932.63827 2.521912 552.2395 Loop time of 1.09673e-05 on 1 procs for 0 steps with 594 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 | | 1.097e-05 | | |100.00 Nlocal: 594 ave 594 max 594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2744 ave 2744 max 2744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 19128 ave 19128 max 19128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38256 ave 38256 max 38256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38256 Ave neighs/atom = 64.404 Neighbor list builds = 0 Dangerous builds = 0 594 -3232.70205606758 eV 2.52191197491265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10