LAMMPS (24 Dec 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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -37.554291 0.0000000) to (26.552339 37.554291 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9005197 4.8676804 5.1100000 Created 439 atoms create_atoms CPU = 0.001 seconds 439 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9005197 4.8676804 5.1100000 Created 439 atoms create_atoms CPU = 0.000 seconds 439 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 ghost atom cutoff = 6 binsize = 3, bins = 9 26 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 863 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2992.5655 0 -2992.5655 22248.851 34 0 -3041.4393 0 -3041.4393 6077.0968 Loop time of 0.444419 on 1 procs for 34 steps with 863 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 = -2992.56552862043 -3041.43759645982 -3041.4392810716 Force two-norm initial, final = 56.726457 0.11229636 Force max component initial, final = 8.9027810 0.032975075 Final line search alpha, max atom move = 1.0000000 0.032975075 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44156 | 0.44156 | 0.44156 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015454 | 0.0015454 | 0.0015454 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001313 | | | 0.30 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3859.00 ave 3859 max 3859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67050.0 ave 67050 max 67050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67050 Ave neighs/atom = 77.694090 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.554 | 4.554 | 4.554 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -3041.4393 0 -3041.4393 6077.0968 10190.916 37 0 -3041.5178 0 -3041.5178 491.38253 10231.062 Loop time of 0.0401775 on 1 procs for 3 steps with 863 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 = -3041.4392810716 -3041.51518103924 -3041.5177812213 Force two-norm initial, final = 55.145431 2.0717244 Force max component initial, final = 45.808610 1.9888389 Final line search alpha, max atom move = 0.00010879740 0.00021638051 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039626 | 0.039626 | 0.039626 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001192 | 0.0001192 | 0.0001192 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004319 | | | 1.07 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848.00 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66748.0 ave 66748 max 66748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66748 Ave neighs/atom = 77.344148 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 ghost atom cutoff = 6 binsize = 3, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.692 | 4.692 | 4.692 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3041.5178 0 -3041.5178 491.38253 Loop time of 2.20002e-06 on 1 procs for 0 steps with 863 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848.00 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66744.0 ave 66744 max 66744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66744 Ave neighs/atom = 77.339513 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) = 4.692 | 4.692 | 4.692 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 -3041.5178 -3041.5178 26.619308 75.108582 5.1172237 491.38253 491.38253 88.221861 1697.8167 -311.89092 2.3729236 465.77012 Loop time of 2.30002e-06 on 1 procs for 0 steps with 863 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 863.000 ave 863 max 863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3848.00 ave 3848 max 3848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33372.0 ave 33372 max 33372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66744.0 ave 66744 max 66744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66744 Ave neighs/atom = 77.339513 Neighbor list builds = 0 Dangerous builds = 0 863 -3041.5177812213 eV 2.37292363761179 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00