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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -77.9389 0) to (44.9957 77.9389 7.05589) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.63871 5.96223 7.05589 Created 1466 atoms create_atoms CPU = 0.00080204 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.63871 5.96223 7.05589 Created 1466 atoms create_atoms CPU = 0.000674009 secs 1466 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 10 34 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2904 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 10 34 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.009 | 7.009 | 7.009 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8864.4354 0 -8864.4354 855.33398 79 0 -8891.2859 0 -8891.2859 -1972.1506 Loop time of 2.26097 on 1 procs for 79 steps with 2904 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8864.43542947 -8891.2775746 -8891.28591428 Force two-norm initial, final = 26.9108 0.216317 Force max component initial, final = 5.02469 0.040653 Final line search alpha, max atom move = 1 0.040653 Iterations, force evaluations = 79 145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2171 | 2.2171 | 2.2171 | 0.0 | 98.06 Neigh | 0.022672 | 0.022672 | 0.022672 | 0.0 | 1.00 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008738 | | | 0.39 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12579 ave 12579 max 12579 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: 577048 ave 577048 max 577048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 577048 Ave neighs/atom = 198.708 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.019 | 7.019 | 7.019 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -8891.2859 0 -8891.2859 -1972.1506 49488.776 81 0 -8891.3493 0 -8891.3493 -681.16262 49356.794 Loop time of 0.048521 on 1 procs for 2 steps with 2904 atoms 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8891.28591428 -8891.34114049 -8891.34929441 Force two-norm initial, final = 65.9058 3.42166 Force max component initial, final = 53.2331 2.97791 Final line search alpha, max atom move = 4.84568e-05 0.0001443 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047523 | 0.047523 | 0.047523 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000737 | | | 1.52 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13342 ave 13342 max 13342 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: 576800 ave 576800 max 576800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576800 Ave neighs/atom = 198.623 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 10 34 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 7.157 | 7.157 | 7.157 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8891.3493 0 -8891.3493 -681.16262 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2904 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 | | 1.192e-06 | | |100.00 Nlocal: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13391 ave 13391 max 13391 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: 576924 ave 576924 max 576924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576924 Ave neighs/atom = 198.665 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) = 7.157 | 7.157 | 7.157 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 -8891.3493 -8891.3493 44.948045 155.87778 7.0445282 -681.16262 -681.16262 96.564017 -2085.9174 -54.134526 2.6301333 1437.498 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2904 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: 2904 ave 2904 max 2904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13391 ave 13391 max 13391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 288462 ave 288462 max 288462 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 576924 ave 576924 max 576924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 576924 Ave neighs/atom = 198.665 Neighbor list builds = 0 Dangerous builds = 0 2904 -9306.89837645038 eV 2.63013326333009 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02