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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 -109.371 0) to (54.6825 109.371 6.40011) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 8.23984 8.23984 6.40011 Created 585 atoms create_atoms CPU = 0.000310898 secs 585 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 8.23984 8.23984 6.40011 Created 585 atoms create_atoms CPU = 0.000180006 secs 585 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 = 12 48 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 15 atoms, new total = 1155 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 = 12 48 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) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4693.9253 0 -4693.9253 323605.96 1 0 -4693.9253 0 -4693.9253 323605.96 Loop time of 0.064276 on 1 procs for 1 steps with 1155 atoms 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4693.92525434 -4693.92525434 -4693.92525434 Force two-norm initial, final = 31.5041 31.5041 Force max component initial, final = 6.26278 6.26278 Final line search alpha, max atom move = 7.43538e-12 4.65661e-11 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062219 | 0.062219 | 0.062219 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 1.98 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007858 | | | 1.22 Nlocal: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537 ave 5537 max 5537 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: 61588 ave 61588 max 61588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61588 Ave neighs/atom = 53.3229 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -4693.9253 0 -4693.9253 323605.96 76554.399 2 0 -4693.9253 0 -4693.9253 323605.96 76554.399 Loop time of 0.0700951 on 1 procs for 1 steps with 1155 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4693.92525434 -4693.92525434 -4693.92525434 Force two-norm initial, final = 21955.8 21955.8 Force max component initial, final = 15538.9 15538.9 Final line search alpha, max atom move = 1.49838e-17 2.32831e-13 Iterations, force evaluations = 1 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064923 | 0.064923 | 0.064923 | 0.0 | 92.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001153 | 0.001153 | 0.001153 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004019 | | | 5.73 Nlocal: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537 ave 5537 max 5537 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: 61588 ave 61588 max 61588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61588 Ave neighs/atom = 53.3229 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 = 12 48 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) = 4.755 | 4.755 | 4.755 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4693.9253 0 -4693.9253 323605.96 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1155 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: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537 ave 5537 max 5537 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: 61588 ave 61588 max 61588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61588 Ave neighs/atom = 53.3229 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) = 4.755 | 4.755 | 4.755 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 -4693.9253 -4693.9253 54.682546 218.74298 6.4001079 323605.96 323605.96 325206.83 320983.18 324627.86 3.7453798 1868.9402 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1155 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: 1155 ave 1155 max 1155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5537 ave 5537 max 5537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30794 ave 30794 max 30794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61588 ave 61588 max 61588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61588 Ave neighs/atom = 53.3229 Neighbor list builds = 0 Dangerous builds = 0 1155 -480.843185451125 eV 3.7453798483381 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00