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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -65.4025 0) to (23.122 65.4025 5.1068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.20347 5.58283 5.1068 Created 658 atoms create_atoms CPU = 0.000563145 secs 658 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.20347 5.58283 5.1068 Created 658 atoms create_atoms CPU = 0.00043416 secs 658 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 26 1 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1304 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.766 | 6.766 | 6.766 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5355.1815 0 -5355.1815 6508.1253 46 0 -5407.9378 0 -5407.9378 -7365.2006 Loop time of 0.896929 on 1 procs for 46 steps with 1304 atoms 100.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5355.1814635 -5407.93278438 -5407.93776151 Force two-norm initial, final = 57.0939 0.302915 Force max component initial, final = 14.0616 0.0239274 Final line search alpha, max atom move = 1 0.0239274 Iterations, force evaluations = 46 82 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87532 | 0.87532 | 0.87532 | 0.0 | 97.59 Neigh | 0.012033 | 0.012033 | 0.012033 | 0.0 | 1.34 Comm | 0.0066624 | 0.0066624 | 0.0066624 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002913 | | | 0.32 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12936 ave 12936 max 12936 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: 494348 ave 494348 max 494348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494348 Ave neighs/atom = 379.101 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.767 | 6.767 | 6.767 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -5407.9378 0 -5407.9378 -7365.2006 15445.382 50 0 -5408.0996 0 -5408.0996 -2635.943 15402.311 Loop time of 0.0726502 on 1 procs for 4 steps with 1304 atoms 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5407.93776151 -5408.09855137 -5408.09959847 Force two-norm initial, final = 101.47 0.580626 Force max component initial, final = 101.404 0.335945 Final line search alpha, max atom move = 0.00017424 5.85352e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070947 | 0.070947 | 0.070947 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045109 | 0.00045109 | 0.00045109 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001252 | | | 1.72 Nlocal: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12986 ave 12986 max 12986 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: 494936 ave 494936 max 494936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494936 Ave neighs/atom = 379.552 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 5 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 6.905 | 6.905 | 6.905 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5408.0996 0 -5408.0996 -2635.943 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12986 ave 12986 max 12986 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: 495224 ave 495224 max 495224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495224 Ave neighs/atom = 379.773 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) = 6.905 | 6.905 | 6.905 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 -5408.0996 -5408.0996 23.131111 130.80505 5.090552 -2635.943 -2635.943 -33.046898 -7839.9477 -34.834491 2.371787 513.63208 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1304 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: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12986 ave 12986 max 12986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247612 ave 247612 max 247612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 495224 ave 495224 max 495224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495224 Ave neighs/atom = 379.773 Neighbor list builds = 0 Dangerous builds = 0 1304 -5408.09959847286 eV 2.37178698723862 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01