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 = 2.8509979 2.8509979 2.8509979 Created orthogonal box = (0.0000000 -29.631290 0.0000000) to (6.9834900 29.631290 4.0319198) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6556600 4.9380732 4.0319198 Created 74 atoms create_atoms CPU = 0.000 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6556600 4.9380732 4.0319198 Created 74 atoms create_atoms CPU = 0.000 seconds 74 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 19 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 19 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -556.31091 0 -556.31091 114067.86 78 0 -606.88314 0 -606.88314 1961.5059 Loop time of 0.463555 on 1 procs for 78 steps with 143 atoms 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -556.310909111898 -606.882735263718 -606.883143886751 Force two-norm initial, final = 246.92904 0.093911295 Force max component initial, final = 140.71354 0.031260610 Final line search alpha, max atom move = 1.0000000 0.031260610 Iterations, force evaluations = 78 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46048 | 0.46048 | 0.46048 | 0.0 | 99.34 Neigh | 0.0004541 | 0.0004541 | 0.0004541 | 0.0 | 0.10 Comm | 0.0017276 | 0.0017276 | 0.0017276 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008948 | | | 0.19 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817.00 ave 1817 max 1817 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: 15564.0 ave 15564 max 15564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15564 Ave neighs/atom = 108.83916 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 : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.389 | 4.389 | 4.389 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -606.88314 0 -606.88314 1961.5059 1668.6489 81 0 -606.8889 0 -606.8889 -1140.8507 1671.6665 Loop time of 0.016798 on 1 procs for 3 steps with 143 atoms 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -606.883143886751 -606.888723437956 -606.88889775028 Force two-norm initial, final = 6.3932337 0.12016757 Force max component initial, final = 6.0827479 0.033962775 Final line search alpha, max atom move = 0.00095542065 3.2448737e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016503 | 0.016503 | 0.016503 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.78e-05 | 6.78e-05 | 6.78e-05 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002277 | | | 1.36 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817.00 ave 1817 max 1817 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: 15544.0 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 108.69930 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 3 19 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.527 | 4.527 | 4.527 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -606.8889 0 -606.8889 -1140.8507 Loop time of 2.00002e-06 on 1 procs for 0 steps with 143 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817.00 ave 1817 max 1817 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: 15544.0 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 108.69930 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) = 4.527 | 4.527 | 4.527 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 -606.8889 -606.8889 6.997035 59.26258 4.0313921 -1140.8507 -1140.8507 -4.2254131 -3428.9113 10.584586 2.2996753 143.34588 Loop time of 2.10002e-06 on 1 procs for 0 steps with 143 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1817.00 ave 1817 max 1817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 7772.00 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15544.0 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 108.69930 Neighbor list builds = 0 Dangerous builds = 0 143 -606.88889775028 eV 2.29967533080749 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00