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 = 3.63903 3.63903 3.63903 Created orthogonal box = (0 -53.8564 0) to (43.9706 53.8564 8.91377) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.42103 5.16396 5.94251 Created 1759 atoms create_atoms CPU = 0.000727892 secs 1759 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.42103 5.16396 5.94251 Created 1759 atoms create_atoms CPU = 0.000611067 secs 1759 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 46 atoms, new total = 3472 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.403 | 7.403 | 7.403 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11783.48 0 -11783.48 1385.9581 50 0 -11836.232 0 -11836.232 -7767.4774 Loop time of 1.19025 on 1 procs for 50 steps with 3472 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 = -11783.4802295 -11836.2200768 -11836.2315669 Force two-norm initial, final = 65.1441 0.272909 Force max component initial, final = 11.6865 0.0122349 Final line search alpha, max atom move = 1 0.0122349 Iterations, force evaluations = 50 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 97.85 Neigh | 0.012599 | 0.012599 | 0.012599 | 0.0 | 1.06 Comm | 0.0064781 | 0.0064781 | 0.0064781 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006501 | | | 0.55 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11458 ave 11458 max 11458 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: 608472 ave 608472 max 608472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608472 Ave neighs/atom = 175.251 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.404 | 7.404 | 7.404 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11836.232 0 -11836.232 -7767.4774 42217.287 53 0 -11836.675 0 -11836.675 -1265.9589 42025.496 Loop time of 0.0740259 on 1 procs for 3 steps with 3472 atoms 108.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11836.2315668 -11836.6662735 -11836.6748265 Force two-norm initial, final = 274.868 2.93373 Force max component initial, final = 199.589 2.12177 Final line search alpha, max atom move = 3.47307e-05 7.36907e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.072293 | 0.072293 | 0.072293 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001397 | | | 1.89 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11443 ave 11443 max 11443 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: 608226 ave 608226 max 608226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608226 Ave neighs/atom = 175.18 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 11 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.542 | 7.542 | 7.542 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11836.675 0 -11836.675 -1265.9589 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11467 ave 11467 max 11467 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: 608596 ave 608596 max 608596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608596 Ave neighs/atom = 175.287 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) = 7.542 | 7.542 | 7.542 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 -11836.675 -11836.675 43.871423 107.71273 8.8933238 -1265.9589 -1265.9589 -76.107326 -3802.4741 80.704702 2.2442411 1682.1333 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 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: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11467 ave 11467 max 11467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 304298 ave 304298 max 304298 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 608596 ave 608596 max 608596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 608596 Ave neighs/atom = 175.287 Neighbor list builds = 0 Dangerous builds = 0 3472 -11836.6748265336 eV 2.24424106710308 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01