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 = 3.615 3.615 3.615 Created orthogonal box = (0 -43.6838 0) to (53.4971 43.6838 8.85491) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1756 atoms create_atoms CPU = 0.000473022 secs 1756 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.12986 5.38523 5.90327 Created 1756 atoms create_atoms CPU = 0.00037694 secs 1756 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 15 24 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 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 32 atoms, new total = 3480 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.633 | 6.633 | 6.633 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12137.461 0 -12137.461 13226.342 72 0 -12279.88 0 -12279.88 -4754.6334 Loop time of 1.31482 on 1 procs for 72 steps with 3480 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12137.4613737 -12279.8677045 -12279.879574 Force two-norm initial, final = 110.329 0.335046 Force max component initial, final = 10.8919 0.0580372 Final line search alpha, max atom move = 1 0.0580372 Iterations, force evaluations = 72 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 96.17 Neigh | 0.032181 | 0.032181 | 0.032181 | 0.0 | 2.45 Comm | 0.00876 | 0.00876 | 0.00876 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009357 | | | 0.71 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10777 ave 10777 max 10777 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: 490302 ave 490302 max 490302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490302 Ave neighs/atom = 140.891 Neighbor list builds = 2 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.633 | 6.633 | 6.633 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -12279.88 0 -12279.88 -4754.6334 41387.099 75 0 -12280.025 0 -12280.025 -1259.3008 41282.424 Loop time of 0.0667291 on 1 procs for 3 steps with 3480 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12279.879574 -12280.0206404 -12280.024906 Force two-norm initial, final = 144.617 0.358817 Force max component initial, final = 122.926 0.050904 Final line search alpha, max atom move = 6.49558e-05 3.30651e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064741 | 0.064741 | 0.064741 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001583 | | | 2.37 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10824 ave 10824 max 10824 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: 489594 ave 489594 max 489594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489594 Ave neighs/atom = 140.688 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 = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 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) = 6.771 | 6.771 | 6.771 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12280.025 0 -12280.025 -1259.3008 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3480 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 | | 1.907e-06 | | |100.00 Nlocal: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10827 ave 10827 max 10827 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: 489852 ave 489852 max 489852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489852 Ave neighs/atom = 140.762 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) = 6.771 | 6.771 | 6.771 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 -12280.025 -12280.025 53.385599 87.367654 8.8509602 -1259.3008 -1259.3008 0.77289126 -3778.0276 -0.64771538 2.3636216 1418.9368 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3480 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: 3480 ave 3480 max 3480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10827 ave 10827 max 10827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 244926 ave 244926 max 244926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 489852 ave 489852 max 489852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 489852 Ave neighs/atom = 140.762 Neighbor list builds = 0 Dangerous builds = 0 3480 -12280.0242068535 eV 2.36362161123089 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01