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 = 4.0398 4.0398 4.0398 Created orthogonal box = (0 -47.2887 0) to (47.2846 47.2887 4.0398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.17715 5.17715 4.0398 Created 550 atoms create_atoms CPU = 0.000228167 secs 550 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.17715 5.17715 4.0398 Created 550 atoms create_atoms CPU = 0.000104189 secs 550 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 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 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 1074 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 9 17 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3042.1881 0 -3042.1881 -577.38314 674 0 -3073.7289 0 -3073.7289 -10331.318 Loop time of 11.2456 on 1 procs for 674 steps with 1074 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 = -3042.18808693 -3073.7289259 -3073.7289259 Force two-norm initial, final = 17.3146 2.35512e-06 Force max component initial, final = 4.03777 2.94637e-07 Final line search alpha, max atom move = 1 2.94637e-07 Iterations, force evaluations = 674 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.111 | 11.111 | 11.111 | 0.0 | 98.80 Neigh | 0.028776 | 0.028776 | 0.028776 | 0.0 | 0.26 Comm | 0.077907 | 0.077907 | 0.077907 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02789 | | | 0.25 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12557 ave 12557 max 12557 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: 424728 ave 424728 max 424728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424728 Ave neighs/atom = 395.464 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 : 674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step Temp E_pair E_mol TotEng Press Volume 674 0 -3073.7289 0 -3073.7289 -10331.318 18066.198 1674 0 -3074.3703 0 -3074.3703 -2203.807 17863.02 Loop time of 16.4841 on 1 procs for 1000 steps with 1074 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3073.7289259 -3074.37026203 -3074.3702625 Force two-norm initial, final = 146.918 0.0548024 Force max component initial, final = 115.271 0.04096 Final line search alpha, max atom move = 0.0632582 0.00259105 Iterations, force evaluations = 1000 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.074 | 16.074 | 16.074 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.67 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3004 | | | 1.82 Nlocal: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12538 ave 12538 max 12538 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: 424216 ave 424216 max 424216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424216 Ave neighs/atom = 394.987 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 8 17 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 6.398 | 6.398 | 6.398 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3074.3703 0 -3074.3703 -2203.807 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12581 ave 12581 max 12581 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: 434180 ave 434180 max 434180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434180 Ave neighs/atom = 404.264 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.398 | 6.398 | 6.398 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 -3074.3703 -3074.3703 46.78094 94.577337 4.0373728 -2203.807 -2203.807 2.7838945 -6610.5333 -3.6715912 2.5562392 744.11244 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1074 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: 1074 ave 1074 max 1074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12581 ave 12581 max 12581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217090 ave 217090 max 217090 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434180 ave 434180 max 434180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434180 Ave neighs/atom = 404.264 Neighbor list builds = 0 Dangerous builds = 0 1074 -3074.37026250416 eV 2.55623923049961 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27