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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -46.578 0) to (16.4668 46.578 4.05384) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.49094 3.52842 4.05384 Created 266 atoms create_atoms CPU = 0.000254154 secs 266 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.49094 3.52842 4.05384 Created 266 atoms create_atoms CPU = 0.00011301 secs 266 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 5 25 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 7.67337 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 528 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 103.81884 0 103.81884 3083906 37 0 -2250.0812 0 -2250.0812 6991.6607 Loop time of 0.132507 on 1 procs for 37 steps with 528 atoms 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = 103.818842682 -2250.07921771 -2250.08115632 Force two-norm initial, final = 14792.1 0.158809 Force max component initial, final = 7061.09 0.0277229 Final line search alpha, max atom move = 1 0.0277229 Iterations, force evaluations = 37 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12697 | 0.12697 | 0.12697 | 0.0 | 95.82 Neigh | 0.0023599 | 0.0023599 | 0.0023599 | 0.0 | 1.78 Comm | 0.0020573 | 0.0020573 | 0.0020573 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001123 | | | 0.85 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782 ave 4782 max 4782 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: 88028 ave 88028 max 88028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88028 Ave neighs/atom = 166.72 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 : 37 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 37 0 -2250.0812 0 -2250.0812 6991.6607 6218.5125 40 0 -2250.1295 0 -2250.1295 600.14376 6240.4629 Loop time of 0.00898218 on 1 procs for 3 steps with 528 atoms 111.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2250.08115632 -2250.12949676 -2250.12951498 Force two-norm initial, final = 38.787 0.537278 Force max component initial, final = 28.2623 0.36061 Final line search alpha, max atom move = 0.018696 0.00674195 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0085018 | 0.0085018 | 0.0085018 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 1.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003488 | | | 3.88 Nlocal: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782 ave 4782 max 4782 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: 88056 ave 88056 max 88056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88056 Ave neighs/atom = 166.773 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.654 | 4.654 | 4.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2250.1295 0 -2250.1295 600.14376 Loop time of 1.19209e-06 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782 ave 4782 max 4782 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: 88040 ave 88040 max 88040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88040 Ave neighs/atom = 166.742 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) = 4.654 | 4.654 | 4.654 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 -2250.1295 -2250.1295 16.497498 93.155958 4.0605801 600.14376 600.14376 -89.768872 1797.4633 92.73687 2.3667969 208.65398 Loop time of 1.19209e-06 on 1 procs for 0 steps with 528 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4782 ave 4782 max 4782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44020 ave 44020 max 44020 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88040 ave 88040 max 88040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88040 Ave neighs/atom = 166.742 Neighbor list builds = 0 Dangerous builds = 0 528 -2250.12951498488 eV 2.36679693529089 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00