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 = 3.9173716 3.9173716 3.9173716 Created orthogonal box = (0.0000000 -51.973724 0.0000000) to (31.824877 51.973724 9.5955616) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7863413 5.9056599 6.3970410 Created 1073 atoms create_atoms CPU = 0.001 seconds 1073 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7863413 5.9056599 6.3970410 Created 1073 atoms create_atoms CPU = 0.000 seconds 1073 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 32 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 34 atoms, new total = 2112 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 32 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12156.55 0 -12156.55 4591.8689 12 0 -12171.229 0 -12171.229 2930.0401 Loop time of 0.371746 on 1 procs for 12 steps with 2112 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 = -12156.5502930533 -12171.2249208207 -12171.2294444906 Force two-norm initial, final = 28.434976 0.10127884 Force max component initial, final = 2.9488965 0.0050978691 Final line search alpha, max atom move = 1.0000000 0.0050978691 Iterations, force evaluations = 12 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36986 | 0.36986 | 0.36986 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008784 | 0.0008784 | 0.0008784 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001011 | | | 0.27 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934.00 ave 5934 max 5934 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: 164448.0 ave 164448 max 164448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 164448 Ave neighs/atom = 77.863636 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 : 12 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.114 | 5.114 | 5.114 Mbytes Step Temp E_pair E_mol TotEng Press Volume 12 0 -12171.229 0 -12171.229 2930.0401 31743.219 13 0 -12171.231 0 -12171.231 2438.0149 31751.827 Loop time of 0.0495916 on 1 procs for 1 steps with 2112 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 = -12171.2294444906 -12171.2294444906 -12171.2309134315 Force two-norm initial, final = 15.393439 0.39911015 Force max component initial, final = 10.942686 0.31705549 Final line search alpha, max atom move = 9.1385242e-05 2.8974193e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047111 | 0.047111 | 0.047111 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001037 | 0.0001037 | 0.0001037 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002377 | | | 4.79 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934.00 ave 5934 max 5934 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: 163872.0 ave 163872 max 163872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163872 Ave neighs/atom = 77.590909 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 10 32 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.252 | 5.252 | 5.252 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12171.231 0 -12171.231 2438.0149 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2112 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934.00 ave 5934 max 5934 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: 163872.0 ave 163872 max 163872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163872 Ave neighs/atom = 77.590909 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) = 5.252 | 5.252 | 5.252 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 -12171.231 -12171.231 31.829215 103.94745 9.5968555 2438.0149 2438.0149 11.006302 7319.0389 -16.000571 2.6108192 798.44373 Loop time of 2.5999e-06 on 1 procs for 0 steps with 2112 atoms 230.8% 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 | | 2.6e-06 | | |100.00 Nlocal: 2112.00 ave 2112 max 2112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934.00 ave 5934 max 5934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81936.0 ave 81936 max 81936 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163872.0 ave 163872 max 163872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163872 Ave neighs/atom = 77.590909 Neighbor list builds = 0 Dangerous builds = 0 2112 -12171.2309134315 eV 2.61081924622895 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00