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 = 3.64613 3.64613 3.64613 Created orthogonal box = (0 -53.9614 0) to (44.0563 53.9614 8.93115) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4316 5.17403 5.9541 Created 1755 atoms create_atoms CPU = 0.000710011 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4316 5.17403 5.9541 Created 1755 atoms create_atoms CPU = 0.000575066 secs 1755 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 11 25 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 11 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13370.812 0 -13370.812 2911.4462 51 0 -13474.572 0 -13474.572 -8754.3983 Loop time of 1.13208 on 1 procs for 51 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 = -13370.8117073 -13474.5593601 -13474.5720661 Force two-norm initial, final = 68.4029 0.474631 Force max component initial, final = 10.2438 0.0388859 Final line search alpha, max atom move = 1 0.0388859 Iterations, force evaluations = 51 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0967 | 1.0967 | 1.0967 | 0.0 | 96.88 Neigh | 0.021187 | 0.021187 | 0.021187 | 0.0 | 1.87 Comm | 0.0072877 | 0.0072877 | 0.0072877 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006902 | | | 0.61 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12884 ave 12884 max 12884 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: 769430 ave 769430 max 769430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769430 Ave neighs/atom = 221.61 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.8 | 11.8 | 11.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -13474.572 0 -13474.572 -8754.3983 42464.713 54 0 -13474.888 0 -13474.888 -3037.8446 42316.7 Loop time of 0.0541499 on 1 procs for 3 steps with 3472 atoms 110.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -13474.5720661 -13474.886326 -13474.888335 Force two-norm initial, final = 253.148 0.551273 Force max component initial, final = 188.269 0.11574 Final line search alpha, max atom move = 9.18977e-05 1.06363e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052479 | 0.052479 | 0.052479 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001305 | | | 2.41 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12930 ave 12930 max 12930 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: 771980 ave 771980 max 771980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771980 Ave neighs/atom = 222.344 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 11 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 11.32 | 11.32 | 11.32 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13474.888 0 -13474.888 -3037.8446 Loop time of 1.19209e-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 | | 1.192e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12930 ave 12930 max 12930 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: 772382 ave 772382 max 772382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772382 Ave neighs/atom = 222.46 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) = 11.32 | 11.32 | 11.32 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 -13474.888 -13474.888 43.963318 107.92274 8.9188396 -3037.8446 -3037.8446 -2.961028 -9106.1966 -4.3760639 2.2829297 1533.1502 Loop time of 9.53674e-07 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 | | 9.537e-07 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12930 ave 12930 max 12930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 386191 ave 386191 max 386191 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 772382 ave 772382 max 772382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772382 Ave neighs/atom = 222.46 Neighbor list builds = 0 Dangerous builds = 0 3472 -13474.8883350381 eV 2.28292966100464 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01