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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -38.3733 0) to (46.9931 38.3733 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98094 5.58104 5.97415 Created 1322 atoms create_atoms CPU = 0.000663042 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98094 5.58104 5.97415 Created 1322 atoms create_atoms CPU = 0.000536919 secs 1322 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 = 13 22 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 2600 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 = 13 22 3 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) = 6.018 | 6.018 | 6.018 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10021.666 0 -10021.666 -3449.0208 600 0 -10193.491 0 -10193.491 -64083.871 Loop time of 8.61886 on 1 procs for 600 steps with 2600 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10021.6659942 -10193.4814891 -10193.4908351 Force two-norm initial, final = 33.8091 0.283911 Force max component initial, final = 7.52587 0.0634532 Final line search alpha, max atom move = 0.762377 0.0483753 Iterations, force evaluations = 600 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3701 | 8.3701 | 8.3701 | 0.0 | 97.11 Neigh | 0.13498 | 0.13498 | 0.13498 | 0.0 | 1.57 Comm | 0.055577 | 0.055577 | 0.055577 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.05822 | | | 0.68 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 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: 358636 ave 358636 max 358636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358636 Ave neighs/atom = 137.937 Neighbor list builds = 14 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 : 600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.02 | 6.02 | 6.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 600 0 -10193.491 0 -10193.491 -64083.871 32319.202 657 0 -10255.579 0 -10255.579 -16616.038 31300.271 Loop time of 0.481807 on 1 procs for 57 steps with 2600 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 = -10193.4908351 -10255.572055 -10255.5790512 Force two-norm initial, final = 2306.81 22.8087 Force max component initial, final = 2304.44 16.7626 Final line search alpha, max atom move = 9.59137e-05 0.00160776 Iterations, force evaluations = 57 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44333 | 0.44333 | 0.44333 | 0.0 | 92.01 Neigh | 0.02179 | 0.02179 | 0.02179 | 0.0 | 4.52 Comm | 0.0031204 | 0.0031204 | 0.0031204 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01357 | | | 2.82 Nlocal: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8101 ave 8101 max 8101 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: 366378 ave 366378 max 366378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 366378 Ave neighs/atom = 140.915 Neighbor list builds = 2 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 = 13 22 3 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) = 6.158 | 6.158 | 6.158 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10255.579 0 -10255.579 -16616.038 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2600 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: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 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: 369698 ave 369698 max 369698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369698 Ave neighs/atom = 142.192 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) = 6.158 | 6.158 | 6.158 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 -10255.579 -10255.579 44.461373 76.746664 9.17288 -16616.038 -16616.038 -811.80695 -48428.646 -607.65935 2.1508062 7970.2907 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2600 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: 2600 ave 2600 max 2600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184849 ave 184849 max 184849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 369698 ave 369698 max 369698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 369698 Ave neighs/atom = 142.192 Neighbor list builds = 0 Dangerous builds = 0 2600 -10255.5790512324 eV 2.15080615894469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09