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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -52.1558 0) to (31.9368 52.1558 8.11194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.15109 5.04702 5.40796 Created 1491 atoms create_atoms CPU = 0.000531912 secs 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.15109 5.04702 5.40796 Created 1491 atoms create_atoms CPU = 0.000541925 secs 1491 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 28 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 48 atoms, new total = 2934 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 9 28 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 7.033 | 7.033 | 7.033 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11249.362 0 -11249.362 16388.108 276 0 -11493.287 0 -11493.287 275450.95 Loop time of 8.27494 on 1 procs for 276 steps with 2934 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 = -11249.3615891 -11493.2756474 -11493.2870539 Force two-norm initial, final = 134.385 0.664827 Force max component initial, final = 16.3198 0.0465777 Final line search alpha, max atom move = 1 0.0465777 Iterations, force evaluations = 276 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1391 | 8.1391 | 8.1391 | 0.0 | 98.36 Neigh | 0.063655 | 0.063655 | 0.063655 | 0.0 | 0.77 Comm | 0.038227 | 0.038227 | 0.038227 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.034 | | | 0.41 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11050 ave 11050 max 11050 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: 559752 ave 559752 max 559752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 559752 Ave neighs/atom = 190.781 Neighbor list builds = 4 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 : 276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.033 | 7.033 | 7.033 Mbytes Step Temp E_pair E_mol TotEng Press Volume 276 0 -11493.287 0 -11493.287 275450.95 27023.937 390 0 -11670.471 0 -11670.471 17108.906 30109.874 Loop time of 1.81404 on 1 procs for 114 steps with 2934 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 = -11493.2870539 -11670.4624554 -11670.4713118 Force two-norm initial, final = 6238.22 20.4406 Force max component initial, final = 4968.72 11.4312 Final line search alpha, max atom move = 9.0458e-05 0.00103404 Iterations, force evaluations = 114 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7433 | 1.7433 | 1.7433 | 0.0 | 96.10 Neigh | 0.027063 | 0.027063 | 0.027063 | 0.0 | 1.49 Comm | 0.0080991 | 0.0080991 | 0.0080991 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03557 | | | 1.96 Nlocal: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 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: 508614 ave 508614 max 508614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508614 Ave neighs/atom = 173.352 Neighbor list builds = 2 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 28 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 7.166 | 7.166 | 7.166 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11670.471 0 -11670.471 17108.906 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2934 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: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 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: 497478 ave 497478 max 497478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497478 Ave neighs/atom = 169.556 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) = 7.166 | 7.166 | 7.166 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 -11670.471 -11670.471 34.764071 104.31164 8.3032006 17108.906 17108.906 -662.11475 52559.663 -570.83102 2.2568316 7902.5534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2934 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: 2934 ave 2934 max 2934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 248739 ave 248739 max 248739 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 497478 ave 497478 max 497478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 497478 Ave neighs/atom = 169.556 Neighbor list builds = 0 Dangerous builds = 0 2934 -11670.4713118159 eV 2.25683162683948 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10