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 = 4.03207 4.03207 4.03207 Created orthogonal box = (0 -47.7122 0) to (58.4303 47.7122 9.87652) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.67775 6.1339 6.58435 Created 1693 atoms create_atoms CPU = 0.000731945 secs 1693 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.67775 6.1339 6.58435 Created 1693 atoms create_atoms CPU = 0.000654221 secs 1693 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 25 3 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 7.68732 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 74 atoms, new total = 3312 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 25 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.524 | 6.524 | 6.524 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11065.982 0 -11065.982 -1641.0694 43 0 -11095.319 0 -11095.319 -7188.7424 Loop time of 0.599975 on 1 procs for 43 steps with 3312 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11065.9824409 -11095.3099882 -11095.3189666 Force two-norm initial, final = 28.7325 0.198113 Force max component initial, final = 4.93423 0.0330733 Final line search alpha, max atom move = 0.933499 0.0308739 Iterations, force evaluations = 43 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56361 | 0.56361 | 0.56361 | 0.0 | 93.94 Neigh | 0.0263 | 0.0263 | 0.0263 | 0.0 | 4.38 Comm | 0.0045285 | 0.0045285 | 0.0045285 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005541 | | | 0.92 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9219 ave 9219 max 9219 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: 435054 ave 435054 max 435054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435054 Ave neighs/atom = 131.357 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.524 | 6.524 | 6.524 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -11095.319 0 -11095.319 -7188.7424 55068.249 48 0 -11096.096 0 -11096.096 -1590.1554 54684.385 Loop time of 0.0673189 on 1 procs for 5 steps with 3312 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11095.3189666 -11096.094841 -11096.0961368 Force two-norm initial, final = 310.776 0.241099 Force max component initial, final = 231.417 0.0279765 Final line search alpha, max atom move = 0.000163359 4.57023e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064777 | 0.064777 | 0.064777 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002089 | | | 3.10 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9219 ave 9219 max 9219 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: 435066 ave 435066 max 435066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435066 Ave neighs/atom = 131.361 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 = 7.68732 ghost atom cutoff = 7.68732 binsize = 3.84366, bins = 16 25 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.68732 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) = 6.662 | 6.662 | 6.662 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11096.096 0 -11096.096 -1590.1554 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9219 ave 9219 max 9219 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: 435238 ave 435238 max 435238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435238 Ave neighs/atom = 131.412 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) = 6.662 | 6.662 | 6.662 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 -11096.096 -11096.096 58.259929 95.424335 9.8363561 -1590.1554 -1590.1554 -0.50844049 -4769.9253 -0.032500225 2.6666085 1978.3723 Loop time of 1.19209e-06 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9219 ave 9219 max 9219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 217619 ave 217619 max 217619 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 435238 ave 435238 max 435238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 435238 Ave neighs/atom = 131.412 Neighbor list builds = 0 Dangerous builds = 0 3312 -11096.0961368079 eV 2.66660845544697 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00