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 = 4.04527 4.04527 4.04527 Created orthogonal box = (0 -74.5951 0) to (37.2956 74.5951 4.04527) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.70403 5.70403 4.04527 Created 682 atoms create_atoms CPU = 0.000365973 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.70403 5.70403 4.04527 Created 682 atoms create_atoms CPU = 0.000229836 secs 682 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 32 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 9.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 32 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 5.933 | 5.933 | 5.933 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4597.3397 0 -4597.3397 4059.3135 65 0 -4619.0376 0 -4619.0376 155.37488 Loop time of 0.842708 on 1 procs for 65 steps with 1356 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4597.33971345 -4619.03388887 -4619.0376409 Force two-norm initial, final = 17.6075 0.133371 Force max component initial, final = 4.64807 0.0187283 Final line search alpha, max atom move = 1 0.0187283 Iterations, force evaluations = 65 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8209 | 0.8209 | 0.8209 | 0.0 | 97.41 Neigh | 0.0079789 | 0.0079789 | 0.0079789 | 0.0 | 0.95 Comm | 0.0095165 | 0.0095165 | 0.0095165 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004315 | | | 0.51 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12474 ave 12474 max 12474 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: 295696 ave 295696 max 295696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295696 Ave neighs/atom = 218.065 Neighbor list builds = 1 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.933 | 5.933 | 5.933 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -4619.0376 0 -4619.0376 155.37488 22508.428 67 0 -4619.0522 0 -4619.0522 158.35815 22508.654 Loop time of 0.02707 on 1 procs for 2 steps with 1356 atoms 110.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4619.0376409 -4619.0504022 -4619.05216244 Force two-norm initial, final = 14.8997 2.94197 Force max component initial, final = 11.7417 2.53242 Final line search alpha, max atom move = 0.00020679 0.000523681 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.026188 | 0.026188 | 0.026188 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006123 | | | 2.26 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12444 ave 12444 max 12444 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: 295936 ave 295936 max 295936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295936 Ave neighs/atom = 218.242 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 = 9.5 ghost atom cutoff = 9.5 binsize = 4.75, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.5 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) = 6.071 | 6.071 | 6.071 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4619.0522 0 -4619.0522 158.35815 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12438 ave 12438 max 12438 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: 295472 ave 295472 max 295472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295472 Ave neighs/atom = 217.9 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) = 6.071 | 6.071 | 6.071 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 -4619.0522 -4619.0522 37.345108 149.19029 4.039943 158.35815 158.35815 -106.3034 761.39958 -180.02173 2.5412211 176.34388 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12438 ave 12438 max 12438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147736 ave 147736 max 147736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 295472 ave 295472 max 295472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 295472 Ave neighs/atom = 217.9 Neighbor list builds = 0 Dangerous builds = 0 1356 -4619.05216243703 eV 2.54122112080698 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01