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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -45.2898 0) to (32.0225 45.2898 4.48405) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.02314 3.99588 4.48405 Created 410 atoms create_atoms CPU = 0.000305891 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.02314 3.99588 4.48405 Created 410 atoms create_atoms CPU = 0.0001719 secs 410 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 28 2 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 812 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8747.0538 0 -8747.0538 3810.0508 11 0 -8771.6277 0 -8771.6277 -775.3424 Loop time of 3.64385 on 1 procs for 11 steps with 812 atoms 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8747.05382752 -8771.62051915 -8771.62773436 Force two-norm initial, final = 29.7899 0.254686 Force max component initial, final = 7.7018 0.0272102 Final line search alpha, max atom move = 0.688685 0.0187393 Iterations, force evaluations = 11 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.643 | 3.643 | 3.643 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003901 | | | 0.01 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3801 ave 3801 max 3801 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: 52288 ave 52288 max 52288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52288 Ave neighs/atom = 64.3941 Neighbor list builds = 0 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 : 11 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press Volume 11 0 -8771.6277 0 -8771.6277 -775.3424 13006.363 13 0 -8771.639 0 -8771.639 1516.4738 12995.144 Loop time of 1.30323 on 1 procs for 2 steps with 812 atoms 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8771.62773436 -8771.63827629 -8771.63901974 Force two-norm initial, final = 32.1663 0.265886 Force max component initial, final = 27.6747 0.0294921 Final line search alpha, max atom move = 0.000241379 7.11876e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3027 | 1.3027 | 1.3027 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003951 | | | 0.03 Nlocal: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 64.1576 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.672 | 4.672 | 4.672 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8771.639 0 -8771.639 1516.4738 Loop time of 9.53674e-07 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 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: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 64.1576 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) = 4.672 | 4.672 | 4.672 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 -8771.639 -8771.639 31.998673 90.579638 4.4835143 1516.4738 1516.4738 -3.3506972 4556.4076 -3.6356608 2.3591753 397.82477 Loop time of 9.53674e-07 on 1 procs for 0 steps with 812 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: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3792 ave 3792 max 3792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26048 ave 26048 max 26048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52096 ave 52096 max 52096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52096 Ave neighs/atom = 64.1576 Neighbor list builds = 0 Dangerous builds = 0 812 -2499.57184176012 eV 2.35917525301674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05