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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -48.5379 0) to (29.721 48.5379 8.96122) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.40382 5.51525 5.97415 Created 1079 atoms create_atoms CPU = 0.000270128 secs 1079 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.40382 5.51525 5.97415 Created 1079 atoms create_atoms CPU = 0.000261068 secs 1079 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 27 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 94 atoms, new total = 2064 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.579 | 5.579 | 5.579 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7953.4856 0 -7953.4856 -7135.8468 794 0 -8114.4572 0 -8114.4572 -94589.782 Loop time of 10.1819 on 1 procs for 794 steps with 2064 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 = -7953.48560637 -8114.44981412 -8114.45719074 Force two-norm initial, final = 7.7941 0.283986 Force max component initial, final = 1.05514 0.0298589 Final line search alpha, max atom move = 1 0.0298589 Iterations, force evaluations = 794 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9076 | 9.9076 | 9.9076 | 0.0 | 97.31 Neigh | 0.13098 | 0.13098 | 0.13098 | 0.0 | 1.29 Comm | 0.073397 | 0.073397 | 0.073397 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06998 | | | 0.69 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7258 ave 7258 max 7258 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: 272736 ave 272736 max 272736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272736 Ave neighs/atom = 132.14 Neighbor list builds = 16 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 : 794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.581 | 5.581 | 5.581 Mbytes Step Temp E_pair E_mol TotEng Press Volume 794 0 -8114.4572 0 -8114.4572 -94589.782 25854.819 837 0 -8199.9277 0 -8199.9277 14991.961 23885.346 Loop time of 0.320448 on 1 procs for 43 steps with 2064 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 = -8114.45719074 -8199.92267002 -8199.92771326 Force two-norm initial, final = 2894.29 8.43312 Force max component initial, final = 2165.2 3.37576 Final line search alpha, max atom move = 8.19796e-05 0.000276743 Iterations, force evaluations = 43 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30241 | 0.30241 | 0.30241 | 0.0 | 94.37 Neigh | 0.006628 | 0.006628 | 0.006628 | 0.0 | 2.07 Comm | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009249 | | | 2.89 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7579 ave 7579 max 7579 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: 296280 ave 296280 max 296280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 296280 Ave neighs/atom = 143.547 Neighbor list builds = 1 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 6.102 | 6.102 | 6.102 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8199.9277 0 -8199.9277 14991.961 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2064 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: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7610 ave 7610 max 7610 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: 297824 ave 297824 max 297824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297824 Ave neighs/atom = 144.295 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) = 6.102 | 6.102 | 6.102 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 -8199.9277 -8199.9277 28.669577 97.075733 8.5822185 14991.961 14991.961 -218.42769 45050.597 143.71332 2.3370851 3937.1851 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2064 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 | | 2.146e-06 | | |100.00 Nlocal: 2064 ave 2064 max 2064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7610 ave 7610 max 7610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 148912 ave 148912 max 148912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 297824 ave 297824 max 297824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 297824 Ave neighs/atom = 144.295 Neighbor list builds = 0 Dangerous builds = 0 2064 -8199.92771326409 eV 2.33708514412144 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10