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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -53.253605 0.0000000) to (26.625151 53.253605 3.3024436) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6865594 3.6865594 3.3024436 Created 261 atoms create_atoms CPU = 0.000 seconds 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6865594 3.6865594 3.3024436 Created 261 atoms create_atoms CPU = 0.000 seconds 261 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 33 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 516 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 33 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3798.3745 0 -3798.3745 6491.5488 72 0 -3841.4945 0 -3841.4945 -9330.3159 Loop time of 0.732307 on 1 procs for 72 steps with 516 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 = -3798.374497902 -3841.49136619412 -3841.49451969459 Force two-norm initial, final = 62.098139 0.19198709 Force max component initial, final = 16.629708 0.048749147 Final line search alpha, max atom move = 1.0000000 0.048749147 Iterations, force evaluations = 72 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72548 | 0.72548 | 0.72548 | 0.0 | 99.07 Neigh | 0.002278 | 0.002278 | 0.002278 | 0.0 | 0.31 Comm | 0.0027681 | 0.0027681 | 0.0027681 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001778 | | | 0.24 Nlocal: 516.000 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3824.00 ave 3824 max 3824 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: 30584.0 ave 30584 max 30584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30584 Ave neighs/atom = 59.271318 Neighbor list builds = 3 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 : 72 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.466 | 4.466 | 4.466 Mbytes Step Temp E_pair E_mol TotEng Press Volume 72 0 -3841.4945 0 -3841.4945 -9330.3159 9364.9722 78 0 -3841.6828 0 -3841.6828 118.06493 9319.3295 Loop time of 0.0523502 on 1 procs for 6 steps with 516 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3841.49451969459 -3841.68205992005 -3841.6828354686 Force two-norm initial, final = 90.174926 0.23468581 Force max component initial, final = 78.322191 0.089845980 Final line search alpha, max atom move = 0.00016136002 1.4497549e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051584 | 0.051584 | 0.051584 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001706 | 0.0001706 | 0.0001706 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005952 | | | 1.14 Nlocal: 516.000 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829.00 ave 3829 max 3829 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: 30378.0 ave 30378 max 30378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30378 Ave neighs/atom = 58.872093 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 33 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3841.6828 0 -3841.6828 118.06493 Loop time of 1.80001e-06 on 1 procs for 0 steps with 516 atoms 111.1% 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 | | 1.8e-06 | | |100.00 Nlocal: 516.000 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829.00 ave 3829 max 3829 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: 31458.0 ave 31458 max 31458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31458 Ave neighs/atom = 60.965116 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) = 4.617 | 4.617 | 4.617 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 -3841.6828 -3841.6828 26.619185 106.50721 3.2870848 118.06493 118.06493 -15.442834 373.372 -3.7343733 2.7071378 249.62796 Loop time of 1.80001e-06 on 1 procs for 0 steps with 516 atoms 222.2% 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 | | 1.8e-06 | | |100.00 Nlocal: 516.000 ave 516 max 516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3829.00 ave 3829 max 3829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15729.0 ave 15729 max 15729 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31458.0 ave 31458 max 31458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31458 Ave neighs/atom = 60.965116 Neighbor list builds = 0 Dangerous builds = 0 516 -3841.6828354686 eV 2.70713783854599 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00