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 -35.267747 0.0000000) to (11.754965 35.267747 2.8509979) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.4573427 3.4573427 2.8509979 Created 103 atoms create_atoms CPU = 0.000 seconds 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.4573427 3.4573427 2.8509979 Created 103 atoms create_atoms CPU = 0.000 seconds 103 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 = 4 22 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 202 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 = 4 22 1 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) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -847.16249 0 -847.16249 25252.281 37 0 -859.00114 0 -859.00114 -7191.0843 Loop time of 0.229957 on 1 procs for 37 steps with 202 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 = -847.162491789038 -859.000551648029 -859.00114462222 Force two-norm initial, final = 42.601795 0.088562480 Force max component initial, final = 17.232115 0.025188699 Final line search alpha, max atom move = 1.0000000 0.025188699 Iterations, force evaluations = 37 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22836 | 0.22836 | 0.22836 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010728 | 0.0010728 | 0.0010728 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000522 | | | 0.23 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2574.00 ave 2574 max 2574 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: 22186.0 ave 22186 max 22186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22186 Ave neighs/atom = 109.83168 Neighbor list builds = 0 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.408 | 4.408 | 4.408 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -859.00114 0 -859.00114 -7191.0843 2363.8829 45 0 -859.0553 0 -859.0553 -356.07766 2354.0745 Loop time of 0.0339126 on 1 procs for 8 steps with 202 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 = -859.00114462222 -859.055113669217 -859.055299465518 Force two-norm initial, final = 17.351907 0.67759962 Force max component initial, final = 16.608183 0.56778155 Final line search alpha, max atom move = 0.0014832175 0.00084214355 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.033299 | 0.033299 | 0.033299 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001444 | 0.0001444 | 0.0001444 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004693 | | | 1.38 Nlocal: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2554.00 ave 2554 max 2554 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: 22056.0 ave 22056 max 22056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22056 Ave neighs/atom = 109.18812 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 = 4 22 1 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) = 4.545 | 4.545 | 4.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -859.0553 0 -859.0553 -356.07766 Loop time of 2.00002e-06 on 1 procs for 0 steps with 202 atoms 100.0% 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: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539.00 ave 2539 max 2539 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: 22046.0 ave 22046 max 22046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22046 Ave neighs/atom = 109.13861 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) = 4.545 | 4.545 | 4.545 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 -859.0553 -859.0553 11.791158 70.535494 2.8304535 -356.07766 -356.07766 -222.00836 -462.5787 -383.64592 2.3497499 154.0763 Loop time of 2.00002e-06 on 1 procs for 0 steps with 202 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: 202.000 ave 202 max 202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2539.00 ave 2539 max 2539 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 11023.0 ave 11023 max 11023 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22046.0 ave 22046 max 22046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22046 Ave neighs/atom = 109.13861 Neighbor list builds = 0 Dangerous builds = 0 202 -859.055299465518 eV 2.34974990590433 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00