LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 Created orthogonal box = (0 -43.6237 0) to (21.8104 43.6237 2.86385) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.76042 3.76042 2.86385 Created 233 atoms create_atoms CPU = 0.000487089 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.76042 3.76042 2.86385 Created 233 atoms create_atoms CPU = 0.000252008 secs 233 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 15 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 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 459 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.372 | 5.372 | 5.372 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1868.7952 0 -1868.7952 12310.574 59 0 -1906.4277 0 -1906.4277 -10160.368 Loop time of 1.20793 on 1 procs for 59 steps with 459 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 = -1868.79515025 -1906.42606456 -1906.42765516 Force two-norm initial, final = 64.464 0.165105 Force max component initial, final = 28.3574 0.0474053 Final line search alpha, max atom move = 1 0.0474053 Iterations, force evaluations = 59 109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1855 | 1.1855 | 1.1855 | 0.0 | 98.15 Neigh | 0.0091789 | 0.0091789 | 0.0091789 | 0.0 | 0.76 Comm | 0.010484 | 0.010484 | 0.010484 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002735 | | | 0.23 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11082 ave 11082 max 11082 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: 276036 ave 276036 max 276036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276036 Ave neighs/atom = 601.386 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 59 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step Temp E_pair E_mol TotEng Press Volume 59 0 -1906.4277 0 -1906.4277 -10160.368 5449.6251 80 0 -1907.2228 0 -1907.2228 9427.9596 5385.7368 Loop time of 0.256003 on 1 procs for 21 steps with 459 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 = -1906.42765516 -1907.22103115 -1907.22276467 Force two-norm initial, final = 88.0229 1.0264 Force max component initial, final = 84.1974 0.248795 Final line search alpha, max atom move = 0.000483333 0.000120251 Iterations, force evaluations = 21 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24864 | 0.24864 | 0.24864 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018551 | 0.0018551 | 0.0018551 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005508 | | | 2.15 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10494 ave 10494 max 10494 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: 276396 ave 276396 max 276396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276396 Ave neighs/atom = 602.17 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 = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 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) = 5.514 | 5.514 | 5.514 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1907.2228 0 -1907.2228 9427.9596 Loop time of 9.53674e-07 on 1 procs for 0 steps with 459 atoms 314.6% 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: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11711 ave 11711 max 11711 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: 279946 ave 279946 max 279946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279946 Ave neighs/atom = 609.904 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) = 5.514 | 5.514 | 5.514 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 -1907.2228 -1907.2228 22.014651 87.24741 2.8040179 9427.9596 9427.9596 -68.37814 28279.791 72.466501 2.3234621 274.58548 Loop time of 2.14577e-06 on 1 procs for 0 steps with 459 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 459 ave 459 max 459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11711 ave 11711 max 11711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139973 ave 139973 max 139973 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279946 ave 279946 max 279946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279946 Ave neighs/atom = 609.904 Neighbor list builds = 0 Dangerous builds = 0 459 -1907.22276466821 eV 2.32346213364279 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01