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 = 4.2107 4.2107 4.2107 Created orthogonal box = (0 -51.2296 0) to (25.6127 51.2296 4.2107) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.84564 4.84564 4.2107 Created 298 atoms create_atoms CPU = 0.000227213 secs 298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.84564 4.84564 4.2107 Created 298 atoms create_atoms CPU = 8.89301e-05 secs 298 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 ghost atom cutoff = 9 binsize = 4.5, bins = 6 23 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 584 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 ghost atom cutoff = 9 binsize = 4.5, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2168.8487 0 -2168.8487 275.35605 40 0 -2173.8057 0 -2173.8057 -2579.0353 Loop time of 0.221585 on 1 procs for 40 steps with 584 atoms 103.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2168.84870517 -2173.80356998 -2173.80573012 Force two-norm initial, final = 9.86172 0.0824591 Force max component initial, final = 2.07852 0.0243263 Final line search alpha, max atom move = 1 0.0243263 Iterations, force evaluations = 40 71 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21585 | 0.21585 | 0.21585 | 0.0 | 97.41 Neigh | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.93 Comm | 0.0024478 | 0.0024478 | 0.0024478 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001216 | | | 0.55 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5746 ave 5746 max 5746 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: 98152 ave 98152 max 98152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 98152 Ave neighs/atom = 168.068 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.92 | 4.92 | 4.92 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -2173.8057 0 -2173.8057 -2579.0353 11049.952 43 0 -2173.8377 0 -2173.8377 -780.62069 10999.212 Loop time of 0.02245 on 1 procs for 3 steps with 584 atoms 133.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2173.80573012 -2173.83689349 -2173.83766222 Force two-norm initial, final = 19.5711 0.259743 Force max component initial, final = 14.1406 0.185824 Final line search alpha, max atom move = 0.000421883 7.83961e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021778 | 0.021778 | 0.021778 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005016 | | | 2.23 Nlocal: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5724 ave 5724 max 5724 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: 99616 ave 99616 max 99616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99616 Ave neighs/atom = 170.575 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 ghost atom cutoff = 9 binsize = 4.5, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.057 | 5.057 | 5.057 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2173.8377 0 -2173.8377 -780.62069 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743 ave 5743 max 5743 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: 99960 ave 99960 max 99960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99960 Ave neighs/atom = 171.164 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) = 5.057 | 5.057 | 5.057 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 -2173.8377 -2173.8377 25.556222 102.45918 4.2006263 -780.62069 -780.62069 27.007999 -2346.1796 -22.690528 2.7222923 434.81187 Loop time of 9.53674e-07 on 1 procs for 0 steps with 584 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: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5743 ave 5743 max 5743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 49980 ave 49980 max 49980 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99960 ave 99960 max 99960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99960 Ave neighs/atom = 171.164 Neighbor list builds = 0 Dangerous builds = 0 584 -2173.83766222336 eV 2.72229227509414 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00