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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -58.4994 0) to (33.7727 58.4994 5.73601) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1958 5.24965 5.73601 Created 1250 atoms create_atoms CPU = 0.000458002 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1958 5.24965 5.73601 Created 1250 atoms create_atoms CPU = 0.000478029 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 32 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 2482 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 10 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9437.6282 0 -9437.6282 40601.59 127 0 -9634.0844 0 -9634.0844 99818.219 Loop time of 3.14134 on 1 procs for 127 steps with 2482 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9437.62821588 -9634.07521753 -9634.08441296 Force two-norm initial, final = 233.853 0.54897 Force max component initial, final = 33.5846 0.0637791 Final line search alpha, max atom move = 0.671116 0.0428031 Iterations, force evaluations = 127 250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0841 | 3.0841 | 3.0841 | 0.0 | 98.18 Neigh | 0.022011 | 0.022011 | 0.022011 | 0.0 | 0.70 Comm | 0.021628 | 0.021628 | 0.021628 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01362 | | | 0.43 Nlocal: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12272 ave 12272 max 12272 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: 483230 ave 483230 max 483230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 483230 Ave neighs/atom = 194.694 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 : 127 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 127 0 -9634.0844 0 -9634.0844 99818.219 22665.082 328 0 -9786.3462 0 -9786.3462 4848.9389 25948.477 Loop time of 2.66583 on 1 procs for 201 steps with 2482 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 = -9634.08441296 -9786.33991803 -9786.34619634 Force two-norm initial, final = 1628.98 11.6464 Force max component initial, final = 1384.93 5.95597 Final line search alpha, max atom move = 4.59464e-05 0.000273655 Iterations, force evaluations = 201 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.541 | 2.541 | 2.541 | 0.0 | 95.32 Neigh | 0.053389 | 0.053389 | 0.053389 | 0.0 | 2.00 Comm | 0.015554 | 0.015554 | 0.015554 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05592 | | | 2.10 Nlocal: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11654 ave 11654 max 11654 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: 419862 ave 419862 max 419862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419862 Ave neighs/atom = 169.163 Neighbor list builds = 5 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 6.683 | 6.683 | 6.683 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9786.3462 0 -9786.3462 4848.9389 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2482 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: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11553 ave 11553 max 11553 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: 415258 ave 415258 max 415258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415258 Ave neighs/atom = 167.308 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) = 6.683 | 6.683 | 6.683 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 -9786.3462 -9786.3462 39.701055 116.99876 5.5863555 4848.9389 4848.9389 -432.3017 15037.976 -58.857522 2.2309876 2203.6535 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2482 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: 2482 ave 2482 max 2482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11553 ave 11553 max 11553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 207629 ave 207629 max 207629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415258 ave 415258 max 415258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415258 Ave neighs/atom = 167.308 Neighbor list builds = 0 Dangerous builds = 0 2482 -9786.34619633518 eV 2.23098757015057 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06