LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 -32.645 0) to (23.0813 32.645 4.44199) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12917 4.23135 4.44199 Created 218 atoms create_atoms CPU = 0.000180006 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12917 4.23135 4.44199 Created 218 atoms create_atoms CPU = 7.10487e-05 secs 218 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 12 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 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 435 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 12 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 4.921 | 4.921 | 4.921 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2551.4811 0 -2551.4811 188704.47 200 0 -2930.7201 0 -2930.7201 37630.764 Loop time of 1.74151 on 1 procs for 200 steps with 435 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 = -2551.48106325 -2930.71742063 -2930.72014252 Force two-norm initial, final = 544.739 0.308898 Force max component initial, final = 141.447 0.100282 Final line search alpha, max atom move = 0.848471 0.0850864 Iterations, force evaluations = 200 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6919 | 1.6919 | 1.6919 | 0.0 | 97.15 Neigh | 0.029067 | 0.029067 | 0.029067 | 0.0 | 1.67 Comm | 0.015313 | 0.015313 | 0.015313 | 0.0 | 0.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005259 | | | 0.30 Nlocal: 435 ave 435 max 435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6609 ave 6609 max 6609 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: 180082 ave 180082 max 180082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180082 Ave neighs/atom = 413.982 Neighbor list builds = 7 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.921 | 4.921 | 4.921 Mbytes Step Temp E_pair E_mol TotEng Press Volume 200 0 -2930.7201 0 -2930.7201 37630.764 6693.9725 225 0 -2936.4919 0 -2936.4919 -9565.9336 6795.1311 Loop time of 0.114796 on 1 procs for 25 steps with 435 atoms 104.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2930.72014252 -2936.49163635 -2936.49192476 Force two-norm initial, final = 528.718 2.1545 Force max component initial, final = 528.557 0.843498 Final line search alpha, max atom move = 0.000463338 0.000390824 Iterations, force evaluations = 25 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11128 | 0.11128 | 0.11128 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002578 | | | 2.25 Nlocal: 435 ave 435 max 435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6609 ave 6609 max 6609 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: 179780 ave 179780 max 179780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179780 Ave neighs/atom = 413.287 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 4 12 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 5.058 | 5.058 | 5.058 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2936.4919 0 -2936.4919 -9565.9336 Loop time of 9.53674e-07 on 1 procs for 0 steps with 435 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 435 ave 435 max 435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6627 ave 6627 max 6627 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: 178162 ave 178162 max 178162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178162 Ave neighs/atom = 409.568 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) = 5.058 | 5.058 | 5.058 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 -2936.4919 -2936.4919 22.925701 65.289968 4.5397167 -9565.9336 -9565.9336 -180.44872 -28314.094 -203.25802 2.5174354 3536.7577 Loop time of 1.19209e-06 on 1 procs for 0 steps with 435 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 435 ave 435 max 435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6627 ave 6627 max 6627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89081 ave 89081 max 89081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178162 ave 178162 max 178162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178162 Ave neighs/atom = 409.568 Neighbor list builds = 0 Dangerous builds = 0 435 -2936.49192476389 eV 2.5174354179025 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01