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 = 4.12887 4.12887 4.12887 Created orthogonal box = (0 -61.1058 0) to (49.8893 61.1058 10.1136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.15074 5.85907 6.74242 Created 1756 atoms create_atoms CPU = 0.000494957 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.15074 5.85907 6.74242 Created 1756 atoms create_atoms CPU = 0.000403881 secs 1756 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 27 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 40 atoms, new total = 3472 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.419 | 7.419 | 7.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12829.521 0 -12829.521 -4957.9428 47 0 -12865.574 0 -12865.574 -6916.2774 Loop time of 1.61299 on 1 procs for 47 steps with 3472 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 = -12829.5208974 -12865.5641403 -12865.5742475 Force two-norm initial, final = 24.2706 0.229256 Force max component initial, final = 3.97559 0.0239467 Final line search alpha, max atom move = 1 0.0239467 Iterations, force evaluations = 47 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 97.35 Neigh | 0.031175 | 0.031175 | 0.031175 | 0.0 | 1.93 Comm | 0.0056913 | 0.0056913 | 0.0056913 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005916 | | | 0.37 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11774 ave 11774 max 11774 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: 614656 ave 614656 max 614656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614656 Ave neighs/atom = 177.032 Neighbor list builds = 2 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -12865.574 0 -12865.574 -6916.2774 61663.41 51 0 -12866.385 0 -12866.385 -677.36744 61281.224 Loop time of 0.140557 on 1 procs for 4 steps with 3472 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12865.5742475 -12866.3838252 -12866.3850245 Force two-norm initial, final = 367.605 1.37119 Force max component initial, final = 262.092 1.00949 Final line search alpha, max atom move = 9.05971e-05 9.14567e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13847 | 0.13847 | 0.13847 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001685 | | | 1.20 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11791 ave 11791 max 11791 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: 614056 ave 614056 max 614056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614056 Ave neighs/atom = 176.859 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.56 | 7.56 | 7.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12866.385 0 -12866.385 -677.36744 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11860 ave 11860 max 11860 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: 621516 ave 621516 max 621516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621516 Ave neighs/atom = 179.008 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) = 7.56 | 7.56 | 7.56 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 -12866.385 -12866.385 49.734597 122.21169 10.082218 -677.36744 -677.36744 -22.849689 -2035.5633 26.310729 2.6207778 2235.6662 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11860 ave 11860 max 11860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 310758 ave 310758 max 310758 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 621516 ave 621516 max 621516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 621516 Ave neighs/atom = 179.008 Neighbor list builds = 0 Dangerous builds = 0 3472 -12866.3850244957 eV 2.62077777061476 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02