LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -54.4509 0) to (54.4468 54.4509 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71541 5.71541 4.047 Created 725 atoms create_atoms CPU = 0.000243902 secs 725 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71541 5.71541 4.047 Created 725 atoms create_atoms CPU = 0.000132084 secs 725 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 16 31 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 26 atoms, new total = 1424 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 16 31 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4742.6796 0 -4742.6796 -277.14612 320 0 -4771.0418 0 -4771.0418 -8989.8169 Loop time of 11.5712 on 1 procs for 320 steps with 1424 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 = -4742.67959815 -4771.0418249 -4771.0418249 Force two-norm initial, final = 16.5063 1.4614e-05 Force max component initial, final = 3.20029 4.67856e-06 Final line search alpha, max atom move = 1 4.67856e-06 Iterations, force evaluations = 320 627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.518 | 11.518 | 11.518 | 0.0 | 99.54 Neigh | 0.010916 | 0.010916 | 0.010916 | 0.0 | 0.09 Comm | 0.02403 | 0.02403 | 0.02403 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01829 | | | 0.16 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60392 ave 60392 max 60392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120784 ave 120784 max 120784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120784 Ave neighs/atom = 84.8202 Neighbor list builds = 3 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 : 320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.35 | 13.35 | 13.35 Mbytes Step Temp E_pair E_mol TotEng Press Volume 320 0 -4771.0418 0 -4771.0418 -8989.8169 23996.081 1297 0 -4771.5478 0 -4771.5478 -2248.2138 23783.762 Loop time of 37.216 on 1 procs for 977 steps with 1424 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 = -4771.0418249 -4771.54775693 -4771.54775693 Force two-norm initial, final = 160.226 0.000451003 Force max component initial, final = 113.857 0.000220458 Final line search alpha, max atom move = 1 0.000220458 Iterations, force evaluations = 977 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.899 | 36.899 | 36.899 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071362 | 0.071362 | 0.071362 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2461 | | | 0.66 Nlocal: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7712 ave 7712 max 7712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60397 ave 60397 max 60397 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120794 ave 120794 max 120794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120794 Ave neighs/atom = 84.8272 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 16 31 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4771.5478 0 -4771.5478 -2248.2138 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7736 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60555 ave 60555 max 60555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121110 ave 121110 max 121110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121110 Ave neighs/atom = 85.0492 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.23 | 12.23 | 12.23 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 -4771.5478 -4771.5478 54.20182 108.90172 4.0293218 -2248.2138 -2248.2138 0.014784152 -6744.6663 0.0099769342 2.4579568 638.77019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1424 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: 1424 ave 1424 max 1424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7736 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60555 ave 60555 max 60555 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121110 ave 121110 max 121110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121110 Ave neighs/atom = 85.0492 Neighbor list builds = 0 Dangerous builds = 0 1424 -4771.5477569334 eV 2.45795678839006 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:48