LAMMPS (19 Mar 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 = 2.81696 2.81696 2.81696 Created orthogonal box = (0 -36.0774 0) to (18.0373 36.0774 2.81696) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.95941 3.95941 2.81696 Created 165 atoms create_atoms CPU = 0.000178099 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.95941 3.95941 2.81696 Created 165 atoms create_atoms CPU = 6.79493e-05 secs 165 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 19 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 324 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1259.5251 0 -1259.5251 19427.795 116 0 -1292.0236 0 -1292.0236 8756.3405 Loop time of 0.314608 on 1 procs for 116 steps with 324 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 = -1259.52509696 -1292.02266931 -1292.0235782 Force two-norm initial, final = 74.3815 0.111928 Force max component initial, final = 39.7323 0.0226883 Final line search alpha, max atom move = 1 0.0226883 Iterations, force evaluations = 116 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30509 | 0.30509 | 0.30509 | 0.0 | 96.97 Neigh | 0.0016012 | 0.0016012 | 0.0016012 | 0.0 | 0.51 Comm | 0.0058563 | 0.0058563 | 0.0058563 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002061 | | | 0.66 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4612 ave 4612 max 4612 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: 56920 ave 56920 max 56920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56920 Ave neighs/atom = 175.679 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.458 | 4.458 | 4.458 Mbytes Step Temp E_pair E_mol TotEng Press Volume 116 0 -1292.0236 0 -1292.0236 8756.3405 3666.2133 166 0 -1296.6954 0 -1296.6954 16752.392 3626.5364 Loop time of 0.097322 on 1 procs for 50 steps with 324 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1292.0235782 -1296.69468379 -1296.69537586 Force two-norm initial, final = 114.803 2.1382 Force max component initial, final = 81.4378 1.16348 Final line search alpha, max atom move = 0.000406463 0.000472913 Iterations, force evaluations = 50 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09142 | 0.09142 | 0.09142 | 0.0 | 93.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001426 | 0.001426 | 0.001426 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004476 | | | 4.60 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4649 ave 4649 max 4649 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: 56972 ave 56972 max 56972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56972 Ave neighs/atom = 175.84 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.597 | 4.597 | 4.597 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1296.6954 0 -1296.6954 16752.392 Loop time of 1.19209e-06 on 1 procs for 0 steps with 324 atoms 251.7% 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: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 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: 57570 ave 57570 max 57570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57570 Ave neighs/atom = 177.685 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) = 4.597 | 4.597 | 4.597 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 -1296.6954 -1296.6954 18.587765 72.154899 2.7039525 16752.392 16752.392 463.4223 49300.356 493.3979 2.3029113 228.52609 Loop time of 9.53674e-07 on 1 procs for 0 steps with 324 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4826 ave 4826 max 4826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28785 ave 28785 max 28785 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57570 ave 57570 max 57570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57570 Ave neighs/atom = 177.685 Neighbor list builds = 0 Dangerous builds = 0 324 -1296.69537585746 eV 2.30291130016504 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00