LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.8693370 3.8693370 3.8693370 Created orthogonal box = (0.0000000 -73.006505 0.0000000) to (36.503252 73.006505 3.8693370) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3319357 5.3319357 3.8693370 Created 712 atoms using lattice units in orthogonal box = (0.0000000 -73.006505 0.0000000) to (36.503252 73.006505 3.8693370) create_atoms CPU = 0.001 seconds 712 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3319357 5.3319357 3.8693370 Created 714 atoms using lattice units in orthogonal box = (0.0000000 -73.006505 0.0000000) to (36.503252 73.006505 3.8693370) create_atoms CPU = 0.001 seconds 714 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 9 36 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 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1426 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_042691367780_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4368.7694 0 -4368.7694 34917.026 39 0 -4558.7654 0 -4558.7654 7222.9886 Loop time of 0.908469 on 1 procs for 39 steps with 1426 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4368.76942079609 -4558.76160347147 -4558.76537584621 Force two-norm initial, final = 309.99748 0.24144476 Force max component initial, final = 127.82042 0.064251862 Final line search alpha, max atom move = 1.0000000 0.064251862 Iterations, force evaluations = 39 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88097 | 0.88097 | 0.88097 | 0.0 | 96.97 Neigh | 0.012549 | 0.012549 | 0.012549 | 0.0 | 1.38 Comm | 0.0079204 | 0.0079204 | 0.0079204 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007029 | | | 0.77 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10044.0 ave 10044 max 10044 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: 218060.0 ave 218060 max 218060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218060 Ave neighs/atom = 152.91725 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 9 36 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.512 | 5.512 | 5.512 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -4558.7654 0 -4558.7654 7222.9886 20623.372 46 0 -4559.1897 0 -4559.1897 40.825379 20722.783 Loop time of 0.127744 on 1 procs for 7 steps with 1426 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4558.76537584622 -4559.1876586784 -4559.18966798244 Force two-norm initial, final = 176.72381 2.1866683 Force max component initial, final = 150.10647 1.5311385 Final line search alpha, max atom move = 9.3076722e-05 0.00014251335 Iterations, force evaluations = 7 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12338 | 0.12338 | 0.12338 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00069798 | 0.00069798 | 0.00069798 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003669 | | | 2.87 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10059.0 ave 10059 max 10059 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: 222220.0 ave 222220 max 222220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222220 Ave neighs/atom = 155.83450 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.650 | 5.650 | 5.650 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4559.1897 0 -4559.1897 40.825379 Loop time of 2.107e-06 on 1 procs for 0 steps with 1426 atoms 142.4% 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 | | 2.107e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10044.0 ave 10044 max 10044 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: 207640.0 ave 207640 max 207640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207640 Ave neighs/atom = 145.61010 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 = 8.1953264 ghost atom cutoff = 8.1953264 binsize = 4.0976632, bins = 9 36 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19532644834285 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.650 | 5.650 | 5.650 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 -4559.1897 -4559.1897 36.449087 146.90676 3.8700774 40.825379 40.825379 118.20391 85.165029 -80.892801 2.4720228 489.50668 Loop time of 2.513e-06 on 1 procs for 0 steps with 1426 atoms 199.0% 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 | | 2.513e-06 | | |100.00 Nlocal: 1426.00 ave 1426 max 1426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10044.0 ave 10044 max 10044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 103820.0 ave 103820 max 103820 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207640.0 ave 207640 max 207640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207640 Ave neighs/atom = 145.61010 Neighbor list builds = 0 Dangerous builds = 0 1426 -4559.18966798244 eV 2.47202281022124 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01