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 = 3.60566 3.60566 3.60566 Created orthogonal box = (0 -46.7383 0) to (26.9823 46.7383 6.24519) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.78192 5.56366 6.24519 Created 676 atoms create_atoms CPU = 0.000317097 secs 676 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.78192 5.56366 6.24519 Created 676 atoms create_atoms CPU = 0.000235081 secs 676 atoms in group lower Displacing atoms ... 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 25 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 1320 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.492 | 5.492 | 5.492 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5467.3764 0 -5467.3764 1035.6428 865 0 -5593.5818 0 -5593.5818 -18305.167 Loop time of 7.2977 on 1 procs for 865 steps with 1320 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5467.37643393 -5593.57625441 -5593.58182189 Force two-norm initial, final = 49.4694 0.361965 Force max component initial, final = 14.9452 0.115054 Final line search alpha, max atom move = 0.411314 0.0473233 Iterations, force evaluations = 865 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0416 | 7.0416 | 7.0416 | 0.0 | 96.49 Neigh | 0.12772 | 0.12772 | 0.12772 | 0.0 | 1.75 Comm | 0.078652 | 0.078652 | 0.078652 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04975 | | | 0.68 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7008 ave 7008 max 7008 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: 213128 ave 213128 max 213128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 213128 Ave neighs/atom = 161.461 Neighbor list builds = 24 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 : 865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.494 | 5.494 | 5.494 Mbytes Step Temp E_pair E_mol TotEng Press Volume 865 0 -5593.5818 0 -5593.5818 -18305.167 15751.735 895 0 -5602.0702 0 -5602.0702 2889.879 15587.823 Loop time of 0.166794 on 1 procs for 30 steps with 1320 atoms 101.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5593.58182189 -5602.06911039 -5602.07024982 Force two-norm initial, final = 612.374 2.76326 Force max component initial, final = 609.063 1.72815 Final line search alpha, max atom move = 0.000141154 0.000243936 Iterations, force evaluations = 30 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15984 | 0.15984 | 0.15984 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015254 | 0.0015254 | 0.0015254 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00543 | | | 3.26 Nlocal: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7007 ave 7007 max 7007 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: 214072 ave 214072 max 214072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 214072 Ave neighs/atom = 162.176 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 7 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 5.631 | 5.631 | 5.631 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5602.0702 0 -5602.0702 2889.879 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 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: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 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: 218020 ave 218020 max 218020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218020 Ave neighs/atom = 165.167 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) = 5.631 | 5.631 | 5.631 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 -5602.0702 -5602.0702 26.29911 93.476694 6.3407562 2889.879 2889.879 173.12823 8586.348 -89.839376 2.3185753 3586.357 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1320 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: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7004 ave 7004 max 7004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 109010 ave 109010 max 109010 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218020 ave 218020 max 218020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218020 Ave neighs/atom = 165.167 Neighbor list builds = 0 Dangerous builds = 0 1320 -5602.07024981606 eV 2.31857531677055 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07