LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.21072 4.21072 4.21072 Created orthogonal box = (0 -60.2925 0) to (60.2883 60.2925 4.21072) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5877 5.5877 4.21072 Created 822 atoms create_atoms CPU = 0.000362873 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5877 5.5877 4.21072 Created 822 atoms create_atoms CPU = 0.00022006 secs 822 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 27 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 9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1620 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 = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 27 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.556 | 5.556 | 5.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6018.8078 0 -6018.8078 105.41498 287 0 -6030.4356 0 -6030.4356 -2254.7179 Loop time of 3.32391 on 1 procs for 287 steps with 1620 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6018.80780758 -6030.43558148 -6030.43558148 Force two-norm initial, final = 17.6325 1.24807e-05 Force max component initial, final = 3.80834 2.58464e-06 Final line search alpha, max atom move = 1 2.58464e-06 Iterations, force evaluations = 287 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2526 | 3.2526 | 3.2526 | 0.0 | 97.85 Neigh | 0.017792 | 0.017792 | 0.017792 | 0.0 | 0.54 Comm | 0.034846 | 0.034846 | 0.034846 | 0.0 | 1.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01869 | | | 0.56 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11218 ave 11218 max 11218 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: 277644 ave 277644 max 277644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277644 Ave neighs/atom = 171.385 Neighbor list builds = 3 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 : 287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.565 | 5.565 | 5.565 Mbytes Step Temp E_pair E_mol TotEng Press Volume 287 0 -6030.4356 0 -6030.4356 -2254.7179 30611.374 1287 0 -6030.5385 0 -6030.5385 -294.28645 30457.353 Loop time of 13.0918 on 1 procs for 1000 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -6030.43558148 -6030.53846056 -6030.53846063 Force two-norm initial, final = 57.6264 0.0281539 Force max component initial, final = 41.4989 0.0249841 Final line search alpha, max atom move = 0.155878 0.00389447 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.554 | 12.554 | 12.554 | 0.0 | 95.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.94 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.415 | | | 3.17 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11563 ave 11563 max 11563 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: 277648 ave 277648 max 277648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277648 Ave neighs/atom = 171.388 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9 ghost atom cutoff = 9 binsize = 4.5, bins = 14 27 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9 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) = 5.703 | 5.703 | 5.703 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6030.5385 0 -6030.5385 -294.28645 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 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: 278780 ave 278780 max 278780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278780 Ave neighs/atom = 172.086 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.703 | 5.703 | 5.703 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 -6030.5385 -6030.5385 60.119616 120.58505 4.2012884 -294.28645 -294.28645 -1.3105839 -881.36804 -0.18072863 2.7056925 1194.439 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11603 ave 11603 max 11603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 139390 ave 139390 max 139390 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278780 ave 278780 max 278780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278780 Ave neighs/atom = 172.086 Neighbor list builds = 0 Dangerous builds = 0 1620 -5874.93878902544 eV 2.70569251876179 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16