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 -63.8573 0) to (36.8659 63.8573 6.26137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67168 5.73046 6.26137 Created 1250 atoms create_atoms CPU = 0.000529051 secs 1250 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67168 5.73046 6.26137 Created 1250 atoms create_atoms CPU = 0.00041604 secs 1250 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 31 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 8.4527 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 28 atoms, new total = 2472 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 31 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 6.934 | 6.934 | 6.934 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8687.1042 0 -8687.1042 727.99597 62 0 -8724.7688 0 -8724.7688 -7989.4996 Loop time of 1.27249 on 1 procs for 62 steps with 2472 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8687.10416136 -8724.76017285 -8724.76876798 Force two-norm initial, final = 36.8325 0.277272 Force max component initial, final = 7.52855 0.0757322 Final line search alpha, max atom move = 1 0.0757322 Iterations, force evaluations = 62 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 95.32 Neigh | 0.043546 | 0.043546 | 0.043546 | 0.0 | 3.42 Comm | 0.0096755 | 0.0096755 | 0.0096755 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006356 | | | 0.50 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12414 ave 12414 max 12414 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: 495992 ave 495992 max 495992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495992 Ave neighs/atom = 200.644 Neighbor list builds = 3 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.934 | 6.934 | 6.934 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -8724.7688 0 -8724.7688 -7989.4996 29480.489 66 0 -8725.0875 0 -8725.0875 -1810.0268 29346.631 Loop time of 0.0634689 on 1 procs for 4 steps with 2472 atoms 110.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8724.76876798 -8725.08467588 -8725.08751073 Force two-norm initial, final = 186.91 0.326134 Force max component initial, final = 153.034 0.0636287 Final line search alpha, max atom move = 9.14381e-05 5.81808e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061572 | 0.061572 | 0.061572 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001437 | | | 2.26 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12452 ave 12452 max 12452 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: 495964 ave 495964 max 495964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 495964 Ave neighs/atom = 200.633 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 = 8.4527 ghost atom cutoff = 8.4527 binsize = 4.22635, bins = 9 31 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.4527 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) = 7.072 | 7.072 | 7.072 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8725.0875 0 -8725.0875 -1810.0268 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12470 ave 12470 max 12470 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: 499408 ave 499408 max 499408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499408 Ave neighs/atom = 202.026 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) = 7.072 | 7.072 | 7.072 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 -8725.0875 -8725.0875 36.746879 127.71455 6.2531292 -1810.0268 -1810.0268 3.3296278 -5434.3472 0.93717658 2.3132315 1052.4484 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12470 ave 12470 max 12470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 249704 ave 249704 max 249704 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 499408 ave 499408 max 499408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 499408 Ave neighs/atom = 202.026 Neighbor list builds = 0 Dangerous builds = 0 2472 -8725.08751073426 eV 2.31323152901017 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01