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 = 3.6533440 3.6533440 3.6533440 Created orthogonal box = (0.0000000 -67.364336 0.0000000) to (33.682168 67.364336 3.6533440) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1513904 5.1513904 3.6533440 Created 680 atoms using lattice units in orthogonal box = (0.0000000 -67.364336 0.0000000) to (33.682168 67.364336 3.6533440) create_atoms CPU = 0.003 seconds 680 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1513904 5.1513904 3.6533440 Created 682 atoms using lattice units in orthogonal box = (0.0000000 -67.364336 0.0000000) to (33.682168 67.364336 3.6533440) create_atoms CPU = 0.002 seconds 682 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 31 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 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1362 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_673777079812_004#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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 5.938 | 5.938 | 5.938 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4275.4172 0 -4275.4172 26477.477 98 0 -4449.3841 0 -4449.3841 1215.6555 Loop time of 5.47442 on 1 procs for 98 steps with 1362 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4275.41724757226 -4449.38048433935 -4449.38409387682 Force two-norm initial, final = 178.75988 0.22740661 Force max component initial, final = 30.981288 0.051333893 Final line search alpha, max atom move = 1.0000000 0.051333893 Iterations, force evaluations = 98 172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.309 | 5.309 | 5.309 | 0.0 | 96.98 Neigh | 0.083125 | 0.083125 | 0.083125 | 0.0 | 1.52 Comm | 0.051526 | 0.051526 | 0.051526 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03082 | | | 0.56 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12714.0 ave 12714 max 12714 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: 305688.0 ave 305688 max 305688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305688 Ave neighs/atom = 224.44053 Neighbor list builds = 2 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 98 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.938 | 5.938 | 5.938 Mbytes Step Temp E_pair E_mol TotEng Press Volume 98 0 -4449.3841 0 -4449.3841 1215.6555 16578.706 103 0 -4449.4934 0 -4449.4934 -6.1345503 16592.723 Loop time of 0.264814 on 1 procs for 5 steps with 1362 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 = -4449.38409387682 -4449.49035482171 -4449.49336311618 Force two-norm initial, final = 50.669203 0.40191353 Force max component initial, final = 35.439070 0.23424951 Final line search alpha, max atom move = 5.2580342e-05 1.2316919e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25559 | 0.25559 | 0.25559 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024874 | 0.0024874 | 0.0024874 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006738 | | | 2.54 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12720.0 ave 12720 max 12720 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: 305620.0 ave 305620 max 305620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305620 Ave neighs/atom = 224.39060 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.076 | 6.076 | 6.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4449.4934 0 -4449.4934 -6.1345503 Loop time of 6.656e-06 on 1 procs for 0 steps with 1362 atoms 270.4% 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 | | 6.656e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12726.0 ave 12726 max 12726 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: 305560.0 ave 305560 max 305560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305560 Ave neighs/atom = 224.34655 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 = 8.76342 ghost atom cutoff = 8.76342 binsize = 4.38171, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.76342 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) = 6.076 | 6.076 | 6.076 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 -4449.4934 -4449.4934 33.580592 134.64837 3.6696802 -6.1345503 -6.1345503 9.6296785 -22.605413 -5.4279159 2.3007384 152.71539 Loop time of 6.936e-06 on 1 procs for 0 steps with 1362 atoms 259.5% 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 | | 6.936e-06 | | |100.00 Nlocal: 1362.00 ave 1362 max 1362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12726.0 ave 12726 max 12726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152780.0 ave 152780 max 152780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305560.0 ave 305560 max 305560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305560 Ave neighs/atom = 224.34655 Neighbor list builds = 0 Dangerous builds = 0 1362 -4449.49336311618 eV 2.30073837160629 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06