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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 -44.779 0) to (22.3881 44.779 2.8665) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03719 4.03719 2.8665 Created 245 atoms create_atoms CPU = 0.00020504 secs 245 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03719 4.03719 2.8665 Created 245 atoms create_atoms CPU = 8.10623e-05 secs 245 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 8 32 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 5.72645 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 486 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 8 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2062.5797 0 -2062.5797 11811.401 50 0 -2089.815 0 -2089.815 -2724.1691 Loop time of 0.056747 on 1 procs for 50 steps with 486 atoms 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2062.57974063 -2089.81295424 -2089.81497114 Force two-norm initial, final = 41.6437 0.164382 Force max component initial, final = 15.5872 0.0410854 Final line search alpha, max atom move = 1 0.0410854 Iterations, force evaluations = 50 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052399 | 0.052399 | 0.052399 | 0.0 | 92.34 Neigh | 0.0011921 | 0.0011921 | 0.0011921 | 0.0 | 2.10 Comm | 0.0019984 | 0.0019984 | 0.0019984 | 0.0 | 3.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001158 | | | 2.04 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 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: 29066 ave 29066 max 29066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29066 Ave neighs/atom = 59.8066 Neighbor list builds = 1 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.457 | 4.457 | 4.457 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -2089.815 0 -2089.815 -2724.1691 5747.4268 55 0 -2089.8806 0 -2089.8806 1327.3626 5734.902 Loop time of 0.004565 on 1 procs for 5 steps with 486 atoms 219.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2089.81497114 -2089.87979545 -2089.88057593 Force two-norm initial, final = 27.7224 0.872905 Force max component initial, final = 27.5413 0.729157 Final line search alpha, max atom move = 0.000418 0.000304788 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0039861 | 0.0039861 | 0.0039861 | 0.0 | 87.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 3.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004406 | | | 9.65 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 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: 28974 ave 28974 max 28974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28974 Ave neighs/atom = 59.6173 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 = 5.72645 ghost atom cutoff = 5.72645 binsize = 2.86322, bins = 8 32 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.72645 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) = 4.608 | 4.608 | 4.608 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2089.8806 0 -2089.8806 1327.3626 Loop time of 9.53674e-07 on 1 procs for 0 steps with 486 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: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 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: 29838 ave 29838 max 29838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29838 Ave neighs/atom = 61.3951 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) = 4.608 | 4.608 | 4.608 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 -2089.8806 -2089.8806 22.439768 89.558055 2.853665 1327.3626 1327.3626 204.17716 3654.9548 122.95574 2.3040057 131.69187 Loop time of 1.90735e-06 on 1 procs for 0 steps with 486 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 | | 1.907e-06 | | |100.00 Nlocal: 486 ave 486 max 486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 14919 ave 14919 max 14919 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29838 ave 29838 max 29838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29838 Ave neighs/atom = 61.3951 Neighbor list builds = 0 Dangerous builds = 0 486 -2089.88057592702 eV 2.3040057473517 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00