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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -42.0355 0) to (29.721 42.0355 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.30446 5.73162 5.17376 Created 532 atoms create_atoms CPU = 0.000339031 secs 532 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.30446 5.73162 5.17376 Created 532 atoms create_atoms CPU = 0.000380039 secs 532 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 24 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 1036 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3978.9579 0 -3978.9579 1796.7394 774 0 -4065.7058 0 -4065.7058 -75837.36 Loop time of 4.49935 on 1 procs for 774 steps with 1036 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3978.9578616 -4065.70212986 -4065.70581895 Force two-norm initial, final = 38.9721 0.186522 Force max component initial, final = 10.793 0.0335271 Final line search alpha, max atom move = 1 0.0335271 Iterations, force evaluations = 774 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3729 | 4.3729 | 4.3729 | 0.0 | 97.19 Neigh | 0.039498 | 0.039498 | 0.039498 | 0.0 | 0.88 Comm | 0.052053 | 0.052053 | 0.052053 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03494 | | | 0.78 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5832 ave 5832 max 5832 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: 138568 ave 138568 max 138568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138568 Ave neighs/atom = 133.753 Neighbor list builds = 11 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 : 774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.007 | 5.007 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press Volume 774 0 -4065.7058 0 -4065.7058 -75837.36 12927.56 812 0 -4092.5687 0 -4092.5687 7748.3444 12124.455 Loop time of 0.14758 on 1 procs for 38 steps with 1036 atoms 101.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4065.70581895 -4092.56498096 -4092.5687459 Force two-norm initial, final = 1102.78 6.80677 Force max component initial, final = 819.241 4.09024 Final line search alpha, max atom move = 0.000123746 0.000506149 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14071 | 0.14071 | 0.14071 | 0.0 | 95.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005413 | | | 3.67 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833 ave 5833 max 5833 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: 138380 ave 138380 max 138380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138380 Ave neighs/atom = 133.571 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.146 | 5.146 | 5.146 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4092.5687 0 -4092.5687 7748.3444 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 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 | | 9.537e-07 | | |100.00 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 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: 147372 ave 147372 max 147372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147372 Ave neighs/atom = 142.251 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) = 5.146 | 5.146 | 5.146 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 -4092.5687 -4092.5687 28.962929 84.071031 4.9793582 7748.3444 7748.3444 251.07209 22473.77 520.19143 2.3123196 2144.9703 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 73686 ave 73686 max 73686 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 147372 ave 147372 max 147372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 147372 Ave neighs/atom = 142.251 Neighbor list builds = 0 Dangerous builds = 0 1036 -4092.56874589736 eV 2.31231964842291 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04