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 = 3.51812 3.51812 3.51812 Created orthogonal box = (0 -55.4069 0) to (33.9275 55.4069 8.6176) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47218 5.36162 5.74507 Created 1492 atoms create_atoms CPU = 0.000480175 secs 1492 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47218 5.36162 5.74507 Created 1492 atoms create_atoms CPU = 0.000424147 secs 1492 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 2952 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12838.876 0 -12838.876 10818.651 56 0 -12907.089 0 -12907.089 -6952.4953 Loop time of 2.48539 on 1 procs for 56 steps with 2952 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 = -12838.8764293 -12907.0782286 -12907.0885309 Force two-norm initial, final = 118.588 0.307034 Force max component initial, final = 16.517 0.0684453 Final line search alpha, max atom move = 1 0.0684453 Iterations, force evaluations = 56 101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4413 | 2.4413 | 2.4413 | 0.0 | 98.23 Neigh | 0.024884 | 0.024884 | 0.024884 | 0.0 | 1.00 Comm | 0.011825 | 0.011825 | 0.011825 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007354 | | | 0.30 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14689 ave 14689 max 14689 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: 951162 ave 951162 max 951162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951162 Ave neighs/atom = 322.209 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.56 | 12.56 | 12.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -12907.089 0 -12907.089 -6952.4953 32399.095 59 0 -12907.274 0 -12907.274 -1784.2303 32303.33 Loop time of 0.160652 on 1 procs for 3 steps with 2952 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12907.0885309 -12907.273207 -12907.2735992 Force two-norm initial, final = 174.131 0.34207 Force max component initial, final = 134.059 0.0756408 Final line search alpha, max atom move = 0.000223621 1.69149e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15834 | 0.15834 | 0.15834 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001743 | | | 1.08 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14662 ave 14662 max 14662 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: 953284 ave 953284 max 953284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953284 Ave neighs/atom = 322.928 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 12.07 | 12.07 | 12.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12907.274 0 -12907.274 -1784.2303 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14662 ave 14662 max 14662 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: 955360 ave 955360 max 955360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955360 Ave neighs/atom = 323.631 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) = 12.07 | 12.07 | 12.07 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 -12907.274 -12907.274 33.867863 110.81389 8.6072676 -1784.2303 -1784.2303 -2.1654047 -5347.1187 -3.4066941 2.1938511 868.73022 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14662 ave 14662 max 14662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477680 ave 477680 max 477680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955360 ave 955360 max 955360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955360 Ave neighs/atom = 323.631 Neighbor list builds = 0 Dangerous builds = 0 2952 -12907.2735991602 eV 2.19385106444486 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03