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 = 3.52422 3.52422 3.52422 Created orthogonal box = (0 -50.3395 0) to (35.5929 50.3395 4.984) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5832 4.44141 4.984 Created 821 atoms create_atoms CPU = 0.000323057 secs 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5832 4.44141 4.984 Created 821 atoms create_atoms CPU = 0.000219107 secs 821 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 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 6.31717 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 1626 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7138.7762 0 -7138.7762 25640.544 41 0 -7226.2907 0 -7226.2907 8266.9161 Loop time of 0.229114 on 1 procs for 41 steps with 1626 atoms 100.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7138.77621927 -7226.28387967 -7226.29072241 Force two-norm initial, final = 93.4649 0.30616 Force max component initial, final = 17.0349 0.0542599 Final line search alpha, max atom move = 0.607703 0.0329739 Iterations, force evaluations = 41 76 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22251 | 0.22251 | 0.22251 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036824 | 0.0036824 | 0.0036824 | 0.0 | 1.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002918 | | | 1.27 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7664 ave 7664 max 7664 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: 140400 ave 140400 max 140400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140400 Ave neighs/atom = 86.3469 Neighbor list builds = 0 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 : 41 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.133 | 5.133 | 5.133 Mbytes Step Temp E_pair E_mol TotEng Press Volume 41 0 -7226.2907 0 -7226.2907 8266.9161 17859.931 43 0 -7226.3612 0 -7226.3612 3553.9261 17901.875 Loop time of 0.0131829 on 1 procs for 2 steps with 1626 atoms 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7226.29072241 -7226.35427817 -7226.36117075 Force two-norm initial, final = 82.7845 3.18173 Force max component initial, final = 70.0887 2.95419 Final line search alpha, max atom move = 4.29207e-05 0.000126796 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012435 | 0.012435 | 0.012435 | 0.0 | 94.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000175 | 0.000175 | 0.000175 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005724 | | | 4.34 Nlocal: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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: 139534 ave 139534 max 139534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139534 Ave neighs/atom = 85.8143 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 = 6.31717 ghost atom cutoff = 6.31717 binsize = 3.15858, bins = 12 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.31717 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) = 5.271 | 5.271 | 5.271 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7226.3612 0 -7226.3612 3553.9261 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 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: 139504 ave 139504 max 139504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139504 Ave neighs/atom = 85.7958 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) = 5.271 | 5.271 | 5.271 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 -7226.3612 -7226.3612 35.64635 100.67892 4.9882119 3553.9261 3553.9261 101.73575 10824.66 -264.61694 2.329582 718.07938 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1626 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: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7643 ave 7643 max 7643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69752 ave 69752 max 69752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139504 ave 139504 max 139504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139504 Ave neighs/atom = 85.7958 Neighbor list builds = 0 Dangerous builds = 0 1626 -7226.36117074582 eV 2.32958202671877 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00