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 = 3.49213 3.49213 3.49213 Created orthogonal box = (0 -61.6868 0) to (35.6129 61.6868 6.04854) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4789 5.53568 6.04854 Created 1250 atoms create_atoms CPU = 0.00049305 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4789 5.53568 6.04854 Created 1250 atoms create_atoms CPU = 0.000415087 secs 1250 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 31 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 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2472 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 6.55 | 6.55 | 6.55 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8165.4105 0 -8165.4105 311.74564 57 0 -8191.6212 0 -8191.6212 -6518.6631 Loop time of 0.884642 on 1 procs for 57 steps with 2472 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8165.41049961 -8191.613699 -8191.62115196 Force two-norm initial, final = 29.0468 0.240709 Force max component initial, final = 6.07073 0.0878134 Final line search alpha, max atom move = 1 0.0878134 Iterations, force evaluations = 57 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84799 | 0.84799 | 0.84799 | 0.0 | 95.86 Neigh | 0.023661 | 0.023661 | 0.023661 | 0.0 | 2.67 Comm | 0.0078855 | 0.0078855 | 0.0078855 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005109 | | | 0.58 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12384 ave 12384 max 12384 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: 491362 ave 491362 max 491362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491362 Ave neighs/atom = 198.771 Neighbor list builds = 2 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 : 57 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 57 0 -8191.6212 0 -8191.6212 -6518.6631 26575.379 61 0 -8191.8768 0 -8191.8768 -1326.8048 26439.542 Loop time of 0.067045 on 1 procs for 4 steps with 2472 atoms 104.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8191.62115196 -8191.87524915 -8191.87676428 Force two-norm initial, final = 139.342 0.948549 Force max component initial, final = 107.392 0.692213 Final line search alpha, max atom move = 0.000185824 0.00012863 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065066 | 0.065066 | 0.065066 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001521 | | | 2.27 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12402 ave 12402 max 12402 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: 491654 ave 491654 max 491654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491654 Ave neighs/atom = 198.889 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 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) = 7.07 | 7.07 | 7.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8191.8768 0 -8191.8768 -1326.8048 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12405 ave 12405 max 12405 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: 491852 ave 491852 max 491852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491852 Ave neighs/atom = 198.969 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) = 7.07 | 7.07 | 7.07 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 -8191.8768 -8191.8768 35.496073 123.37353 6.0374235 -1326.8048 -1326.8048 -41.808969 -3902.7741 -35.831264 2.2262085 972.19579 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12405 ave 12405 max 12405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 245926 ave 245926 max 245926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 491852 ave 491852 max 491852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 491852 Ave neighs/atom = 198.969 Neighbor list builds = 0 Dangerous builds = 0 2472 -8087.49994570837 eV 2.22620849643539 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01