LAMMPS (19 Mar 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.54837 3.54837 3.54837 Created orthogonal box = (0 -53.5828 0) to (37.8863 53.5828 5.01816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.98204 5.16993 5.01816 Created 915 atoms create_atoms CPU = 0.000752926 secs 915 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.98204 5.16993 5.01816 Created 915 atoms create_atoms CPU = 0.000624895 secs 915 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 1800 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 5.981 | 5.981 | 5.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7207.6701 0 -7207.6701 3398.1566 95 0 -7266.1915 0 -7266.1915 -7799.7538 Loop time of 1.33533 on 1 procs for 95 steps with 1800 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 = -7207.67012065 -7266.1844286 -7266.19149676 Force two-norm initial, final = 65.7854 0.318722 Force max component initial, final = 15.095 0.0625015 Final line search alpha, max atom move = 1 0.0625015 Iterations, force evaluations = 95 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2923 | 1.2923 | 1.2923 | 0.0 | 96.78 Neigh | 0.024659 | 0.024659 | 0.024659 | 0.0 | 1.85 Comm | 0.011569 | 0.011569 | 0.011569 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006796 | | | 0.51 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9976 ave 9976 max 9976 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: 349708 ave 349708 max 349708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349708 Ave neighs/atom = 194.282 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 95 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.981 | 5.981 | 5.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 95 0 -7266.1915 0 -7266.1915 -7799.7538 20374.258 101 0 -7266.6947 0 -7266.6947 2584.8635 20293.628 Loop time of 0.0663359 on 1 procs for 6 steps with 1800 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7266.19149676 -7266.69450905 -7266.69473608 Force two-norm initial, final = 233.364 0.451401 Force max component initial, final = 225.32 0.0601776 Final line search alpha, max atom move = 0.000187287 1.12705e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.064251 | 0.064251 | 0.064251 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001627 | | | 2.45 Nlocal: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9992 ave 9992 max 9992 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: 348204 ave 348204 max 348204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348204 Ave neighs/atom = 193.447 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.119 | 6.119 | 6.119 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7266.6947 0 -7266.6947 2584.8635 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1800 atoms 209.7% 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9984 ave 9984 max 9984 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: 349220 ave 349220 max 349220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349220 Ave neighs/atom = 194.011 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) = 6.119 | 6.119 | 6.119 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 -7266.6947 -7266.6947 37.908607 107.16564 4.9953542 2584.8635 2584.8635 -4.7538051 7758.3767 0.96755208 2.3339426 764.12991 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1800 atoms 167.8% 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: 1800 ave 1800 max 1800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9984 ave 9984 max 9984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174610 ave 174610 max 174610 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349220 ave 349220 max 349220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349220 Ave neighs/atom = 194.011 Neighbor list builds = 0 Dangerous builds = 0 1800 -7266.69473608373 eV 2.33394256590563 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01