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 = 3.15015 3.15015 3.15015 Created orthogonal box = (0 -58.0891 0) to (29.043 58.0891 3.15015) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.44187 4.44187 3.15015 Created 341 atoms create_atoms CPU = 0.000169039 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.44187 4.44187 3.15015 Created 341 atoms create_atoms CPU = 7.29561e-05 secs 341 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 29 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 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 678 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 29 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.551 | 4.551 | 4.551 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4523.4587 0 -4523.4587 22000.341 30 0 -4603.4945 0 -4603.4945 -3285.4482 Loop time of 0.117037 on 1 procs for 30 steps with 678 atoms 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4523.4586607 -4603.49029612 -4603.49446078 Force two-norm initial, final = 155.584 0.244229 Force max component initial, final = 56.0187 0.0626801 Final line search alpha, max atom move = 1 0.0626801 Iterations, force evaluations = 30 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11412 | 0.11412 | 0.11412 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001972 | 0.001972 | 0.001972 | 0.0 | 1.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009429 | | | 0.81 Nlocal: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6528 ave 6528 max 6528 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: 92222 ave 92222 max 92222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92222 Ave neighs/atom = 136.021 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 : 30 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.552 | 4.552 | 4.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 30 0 -4603.4945 0 -4603.4945 -3285.4482 10629.126 32 0 -4603.5169 0 -4603.5169 -464.45827 10617.724 Loop time of 0.010036 on 1 procs for 2 steps with 678 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4603.49446078 -4603.51460146 -4603.5168548 Force two-norm initial, final = 37.8002 1.22281 Force max component initial, final = 36.5492 1.0479 Final line search alpha, max atom move = 0.000119363 0.000125081 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0094869 | 0.0094869 | 0.0094869 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 1.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003948 | | | 3.93 Nlocal: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6586 ave 6586 max 6586 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: 93490 ave 93490 max 93490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93490 Ave neighs/atom = 137.891 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 = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 29 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 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) = 4.69 | 4.69 | 4.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4603.5169 0 -4603.5169 -464.45827 Loop time of 1.19209e-06 on 1 procs for 0 steps with 678 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: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 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: 93540 ave 93540 max 93540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93540 Ave neighs/atom = 137.965 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) = 4.69 | 4.69 | 4.69 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 -4603.5169 -4603.5169 29.047649 116.17822 3.1462683 -464.45827 -464.45827 -87.61145 -1147.8337 -157.9297 2.4661349 148.22754 Loop time of 1.19209e-06 on 1 procs for 0 steps with 678 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: 678 ave 678 max 678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6588 ave 6588 max 6588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46770 ave 46770 max 46770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 93540 ave 93540 max 93540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 93540 Ave neighs/atom = 137.965 Neighbor list builds = 0 Dangerous builds = 0 678 -4603.51620820896 eV 2.46613493910681 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00