LAMMPS (24 Dec 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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -38.374121 0.0000000) to (22.153234 38.374121 6.2245215) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.8297986 5.3853372 6.2245215 Created 457 atoms create_atoms CPU = 0.001 seconds 457 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.8297986 5.3853372 6.2245215 Created 457 atoms create_atoms CPU = 0.000 seconds 457 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 22 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 897 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3781.7694 0 -3781.7694 2826.3414 63 0 -3814.2946 0 -3814.2946 -18848.673 Loop time of 2.84626 on 1 procs for 63 steps with 897 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 = -3781.76943490081 -3814.29121699416 -3814.29458726651 Force two-norm initial, final = 51.578804 0.21751458 Force max component initial, final = 11.976327 0.075194131 Final line search alpha, max atom move = 1.0000000 0.075194131 Iterations, force evaluations = 63 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.836 | 2.836 | 2.836 | 0.0 | 99.64 Neigh | 0.0034288 | 0.0034288 | 0.0034288 | 0.0 | 0.12 Comm | 0.0039189 | 0.0039189 | 0.0039189 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002894 | | | 0.10 Nlocal: 897.000 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4853.00 ave 4853 max 4853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117812.0 ave 117812 max 117812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117812 Ave neighs/atom = 131.34002 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.985 | 4.985 | 4.985 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -3814.2946 0 -3814.2946 -18848.673 10583.067 69 0 -3814.6181 0 -3814.6181 -7501.2343 10507.328 Loop time of 0.212813 on 1 procs for 6 steps with 897 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 = -3814.29458726651 -3814.61734928093 -3814.61807472823 Force two-norm initial, final = 122.42701 0.35572097 Force max component initial, final = 97.171626 0.088431775 Final line search alpha, max atom move = 0.00021751510 1.9235246e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2117 | 0.2117 | 0.2117 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002578 | 0.0002578 | 0.0002578 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008561 | | | 0.40 Nlocal: 897.000 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4839.00 ave 4839 max 4839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118088.0 ave 118088 max 118088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118088 Ave neighs/atom = 131.64771 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 ghost atom cutoff = 7 binsize = 3.5, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.123 | 5.123 | 5.123 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3814.6181 0 -3814.6181 -7501.2343 Loop time of 2.1999e-06 on 1 procs for 0 steps with 897 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 897.000 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845.00 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118248.0 ave 118248 max 118248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118248 Ave neighs/atom = 131.82609 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) = 5.123 | 5.123 | 5.123 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 -3814.6181 -3814.6181 22.046434 76.748243 6.2099125 -7501.2343 -7501.2343 0.0091243146 -22497.62 -6.0918218 2.3191988 697.26105 Loop time of 2.30002e-06 on 1 procs for 0 steps with 897 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 897.000 ave 897 max 897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4845.00 ave 4845 max 4845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59124.0 ave 59124 max 59124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118248.0 ave 118248 max 118248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118248 Ave neighs/atom = 131.82609 Neighbor list builds = 0 Dangerous builds = 0 897 -3814.61807472823 eV 2.31919883835366 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03