LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.86883 2.86883 2.86883 Created orthogonal box = (0 -51.9596 0) to (18.3695 51.9596 4.05714) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9284 4.43533 4.05714 Created 330 atoms create_atoms CPU = 0.00090909 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9284 4.43533 4.05714 Created 330 atoms create_atoms CPU = 0.000724792 secs 330 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 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 10.319 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 9 atoms, new total = 651 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.406 | 5.406 | 5.406 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2617.5601 0 -2617.5601 12978.38 220 0 -2683.8803 0 -2683.8803 -9395.0966 Loop time of 2.97766 on 1 procs for 220 steps with 651 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2617.56011267 -2683.87766414 -2683.88031411 Force two-norm initial, final = 116.865 0.223605 Force max component initial, final = 44.4929 0.0772258 Final line search alpha, max atom move = 0.938706 0.0724923 Iterations, force evaluations = 220 421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8872 | 2.8872 | 2.8872 | 0.0 | 96.96 Neigh | 0.05281 | 0.05281 | 0.05281 | 0.0 | 1.77 Comm | 0.028194 | 0.028194 | 0.028194 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009484 | | | 0.32 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9339 ave 9339 max 9339 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: 251862 ave 251862 max 251862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251862 Ave neighs/atom = 386.885 Neighbor list builds = 8 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step Temp E_pair E_mol TotEng Press Volume 220 0 -2683.8803 0 -2683.8803 -9395.0966 7744.8386 244 0 -2689.678 0 -2689.678 -10131.616 7737.0852 Loop time of 0.171059 on 1 procs for 24 steps with 651 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2683.88031411 -2689.6759943 -2689.6780202 Force two-norm initial, final = 361.929 3.21424 Force max component initial, final = 279.702 1.02417 Final line search alpha, max atom move = 0.000243485 0.000249371 Iterations, force evaluations = 24 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16557 | 0.16557 | 0.16557 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004046 | | | 2.37 Nlocal: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9261 ave 9261 max 9261 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: 252486 ave 252486 max 252486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 252486 Ave neighs/atom = 387.843 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 5.545 | 5.545 | 5.545 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2689.678 0 -2689.678 -10131.616 Loop time of 1.19209e-06 on 1 procs for 0 steps with 651 atoms 167.8% 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9417 ave 9417 max 9417 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: 251950 ave 251950 max 251950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251950 Ave neighs/atom = 387.02 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) = 5.545 | 5.545 | 5.545 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 -2689.678 -2689.678 17.955254 103.91919 4.1465804 -10131.616 -10131.616 207.30088 -30388.684 -213.46491 2.2379249 3846.8471 Loop time of 9.53674e-07 on 1 procs for 0 steps with 651 atoms 209.7% 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: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9417 ave 9417 max 9417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125975 ave 125975 max 125975 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 251950 ave 251950 max 251950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 251950 Ave neighs/atom = 387.02 Neighbor list builds = 0 Dangerous builds = 0 651 -2689.67802020416 eV 2.23792486315759 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03