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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -39.843521 0.0000000) to (17.251226 39.843521 6.0992294) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7504086 4.9800000 6.0992294 Created 396 atoms create_atoms CPU = 0.001 seconds 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7504086 4.9800000 6.0992294 Created 396 atoms create_atoms CPU = 0.000 seconds 396 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 = 5 23 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 28 atoms, new total = 764 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 = 5 23 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) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3264.2173 0 -3264.2173 53155.489 92 0 -3382.8187 0 -3382.8187 5064.6573 Loop time of 3.70129 on 1 procs for 92 steps with 764 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3264.21726566953 -3382.81561427548 -3382.81872301629 Force two-norm initial, final = 125.41398 0.17175379 Force max component initial, final = 22.964381 0.015202068 Final line search alpha, max atom move = 1.0000000 0.015202068 Iterations, force evaluations = 92 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6873 | 3.6873 | 3.6873 | 0.0 | 99.62 Neigh | 0.0054967 | 0.0054967 | 0.0054967 | 0.0 | 0.15 Comm | 0.0050052 | 0.0050052 | 0.0050052 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003455 | | | 0.09 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4620.00 ave 4620 max 4620 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: 101676.0 ave 101676 max 101676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101676 Ave neighs/atom = 133.08377 Neighbor list builds = 2 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 : 92 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 92 0 -3382.8187 0 -3382.8187 5064.6573 8384.6056 94 0 -3382.8254 0 -3382.8254 4850.5424 8385.5973 Loop time of 0.103962 on 1 procs for 2 steps with 764 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 = -3382.81872301629 -3382.82523733956 -3382.82536025877 Force two-norm initial, final = 13.223884 0.17457542 Force max component initial, final = 10.926699 0.016287913 Final line search alpha, max atom move = 0.00046397233 7.5571408e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10347 | 0.10347 | 0.10347 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001192 | 0.0001192 | 0.0001192 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003761 | | | 0.36 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4699.00 ave 4699 max 4699 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: 102442.0 ave 102442 max 102442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102442 Ave neighs/atom = 134.08639 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 = 5 23 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3382.8254 0 -3382.8254 4850.5424 Loop time of 2.19978e-06 on 1 procs for 0 steps with 764 atoms 90.9% 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 | | 2.2e-06 | | |100.00 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4699.00 ave 4699 max 4699 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: 102360.0 ave 102360 max 102360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102360 Ave neighs/atom = 133.97906 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) = 5.107 | 5.107 | 5.107 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 -3382.8254 -3382.8254 17.239985 79.687042 6.103928 4850.5424 4850.5424 1.3953647 14550.76 -0.52767864 2.374036 585.98408 Loop time of 2.2999e-06 on 1 procs for 0 steps with 764 atoms 217.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 764.000 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4699.00 ave 4699 max 4699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 51180.0 ave 51180 max 51180 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 102360.0 ave 102360 max 102360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 102360 Ave neighs/atom = 133.97906 Neighbor list builds = 0 Dangerous builds = 0 764 -3382.82536025877 eV 2.37403603405351 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04