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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -46.8536 0) to (23.425 46.8536 3.65836) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.14207 5.14207 3.65836 Created 330 atoms create_atoms CPU = 0.000243187 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.14207 5.14207 3.65836 Created 330 atoms create_atoms CPU = 0.000117779 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 26 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 657 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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 -2585.0634 0 -2585.0634 19939.033 188 0 -2629.4922 0 -2629.4922 -6024.0077 Loop time of 0.808799 on 1 procs for 188 steps with 657 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2585.0633688 -2629.48978362 -2629.49217621 Force two-norm initial, final = 41.8697 0.163367 Force max component initial, final = 11.2302 0.041895 Final line search alpha, max atom move = 1 0.041895 Iterations, force evaluations = 188 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78613 | 0.78613 | 0.78613 | 0.0 | 97.20 Neigh | 0.0049889 | 0.0049889 | 0.0049889 | 0.0 | 0.62 Comm | 0.011659 | 0.011659 | 0.011659 | 0.0 | 1.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006021 | | | 0.74 Nlocal: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5583 ave 5583 max 5583 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: 91438 ave 91438 max 91438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91438 Ave neighs/atom = 139.175 Neighbor list builds = 2 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 : 188 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 188 0 -2629.4922 0 -2629.4922 -6024.0077 8030.43 246 0 -2641.1882 0 -2641.1882 -18250.474 8098.69 Loop time of 0.115044 on 1 procs for 58 steps with 657 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2629.49217621 -2641.18674353 -2641.18824592 Force two-norm initial, final = 349.408 3.89138 Force max component initial, final = 297.761 2.41141 Final line search alpha, max atom move = 0.000273272 0.000658971 Iterations, force evaluations = 58 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10785 | 0.10785 | 0.10785 | 0.0 | 93.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016456 | 0.0016456 | 0.0016456 | 0.0 | 1.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005551 | | | 4.83 Nlocal: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5578 ave 5578 max 5578 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: 91806 ave 91806 max 91806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91806 Ave neighs/atom = 139.735 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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 -2641.1882 0 -2641.1882 -18250.474 Loop time of 1.19209e-06 on 1 procs for 0 steps with 657 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: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 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: 92308 ave 92308 max 92308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92308 Ave neighs/atom = 140.499 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 -2641.1882 -2641.1882 22.523205 93.707175 3.8371762 -18250.474 -18250.474 -458.68833 -54060.441 -232.29363 2.2864616 333.91194 Loop time of 1.19209e-06 on 1 procs for 0 steps with 657 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: 657 ave 657 max 657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 46154 ave 46154 max 46154 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92308 ave 92308 max 92308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92308 Ave neighs/atom = 140.499 Neighbor list builds = 0 Dangerous builds = 0 657 -2641.18824592351 eV 2.28646159896872 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00