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 = 2.86 2.86 2.86 Created orthogonal box = (0 -36.6287 0) to (18.3129 36.6287 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.01991 4.01991 2.86 Created 165 atoms create_atoms CPU = 0.000159025 secs 165 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.01991 4.01991 2.86 Created 165 atoms create_atoms CPU = 4.1008e-05 secs 165 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 324 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.449 | 4.449 | 4.449 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1362.8223 0 -1362.8223 14088.865 235 0 -1396.107 0 -1396.107 18132.484 Loop time of 0.511543 on 1 procs for 235 steps with 324 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1362.82225199 -1396.10574074 -1396.10702112 Force two-norm initial, final = 58.8975 0.183876 Force max component initial, final = 27.9742 0.045001 Final line search alpha, max atom move = 1 0.045001 Iterations, force evaluations = 235 456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48993 | 0.48993 | 0.48993 | 0.0 | 95.78 Neigh | 0.0048029 | 0.0048029 | 0.0048029 | 0.0 | 0.94 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 2.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004956 | | | 0.97 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 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: 42774 ave 42774 max 42774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42774 Ave neighs/atom = 132.019 Neighbor list builds = 4 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 : 235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.449 | 4.449 | 4.449 Mbytes Step Temp E_pair E_mol TotEng Press Volume 235 0 -1396.107 0 -1396.107 18132.484 3836.8545 366 0 -1418.1066 0 -1418.1066 37703.375 3767.1173 Loop time of 0.122523 on 1 procs for 131 steps with 324 atoms 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1396.10702112 -1418.10522603 -1418.1066299 Force two-norm initial, final = 391.904 2.6346 Force max component initial, final = 310.681 1.63061 Final line search alpha, max atom move = 0.000308148 0.000502468 Iterations, force evaluations = 131 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11168 | 0.11168 | 0.11168 | 0.0 | 91.15 Neigh | 0.00093007 | 0.00093007 | 0.00093007 | 0.0 | 0.76 Comm | 0.0026238 | 0.0026238 | 0.0026238 | 0.0 | 2.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007287 | | | 5.95 Nlocal: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3999 ave 3999 max 3999 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: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 134.457 Neighbor list builds = 1 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.586 | 4.586 | 4.586 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1418.1066 0 -1418.1066 37703.375 Loop time of 1.19209e-06 on 1 procs for 0 steps with 324 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: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 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: 43936 ave 43936 max 43936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43936 Ave neighs/atom = 135.605 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) = 4.586 | 4.586 | 4.586 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 -1418.1066 -1418.1066 19.485498 73.257431 2.6390399 37703.375 37703.375 508.57096 111961.63 639.92759 2.3253787 1230.016 Loop time of 9.53674e-07 on 1 procs for 0 steps with 324 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: 324 ave 324 max 324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4023 ave 4023 max 4023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21968 ave 21968 max 21968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43936 ave 43936 max 43936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43936 Ave neighs/atom = 135.605 Neighbor list builds = 0 Dangerous builds = 0 324 -1418.1066299016 eV 2.32537866722129 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00