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 # Using KIM Simulator Model : Sim_LAMMPS_ADP_ApostolMishin_2011_AlCu__SM_667696763561_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.6149991 3.6149991 3.6149991 Created orthogonal box = (0.0000000 -53.497101 0.0000000) to (43.680200 53.497101 8.8549032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3852302 5.1298590 5.9032688 Created 1749 atoms using lattice units in orthogonal box = (0.0000000 -53.497101 0.0000000) to (43.680200 53.497101 8.8549032) create_atoms CPU = 0.002 seconds 1749 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3852302 5.1298590 5.9032688 Created 1757 atoms using lattice units in orthogonal box = (0.0000000 -53.497101 0.0000000) to (43.680200 53.497101 8.8549032) create_atoms CPU = 0.002 seconds 1757 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXkvtHop/AlCu.adp with DATE: 2011-06-20 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 11 26 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 3504 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/SM_667696763561_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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 11 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 9.270 | 9.270 | 9.270 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9765.9212 0 -9765.9212 169539.75 67 0 -12359.107 0 -12359.107 6107.896 Loop time of 4.8473 on 1 procs for 67 steps with 3504 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 = -9765.9212221113 -12359.0959923059 -12359.1071487942 Force two-norm initial, final = 3588.6369 0.36123671 Force max component initial, final = 525.77699 0.062322405 Final line search alpha, max atom move = 1.0000000 0.062322405 Iterations, force evaluations = 67 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7842 | 4.7842 | 4.7842 | 0.0 | 98.70 Neigh | 0.031013 | 0.031013 | 0.031013 | 0.0 | 0.64 Comm | 0.014392 | 0.014392 | 0.014392 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01772 | | | 0.37 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12282.0 ave 12282 max 12282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348995.0 ave 348995 max 348995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348995 Ave neighs/atom = 99.599030 Neighbor list builds = 2 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 9.271 | 9.271 | 9.271 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -12359.107 0 -12359.107 6107.896 41383.639 73 0 -12359.795 0 -12359.795 -356.23296 41575.408 Loop time of 0.328652 on 1 procs for 6 steps with 3504 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 = -12359.1071487942 -12359.7891633998 -12359.7949572604 Force two-norm initial, final = 306.03394 17.744660 Force max component initial, final = 270.07557 14.797573 Final line search alpha, max atom move = 5.1365000e-05 0.00076007732 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32378 | 0.32378 | 0.32378 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072128 | 0.00072128 | 0.00072128 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004146 | | | 1.26 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12302.0 ave 12302 max 12302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 349062.0 ave 349062 max 349062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349062 Ave neighs/atom = 99.618151 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.143605, bins = 11 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/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, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.902 | 8.902 | 8.902 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12359.795 0 -12359.795 -356.23296 Loop time of 1.674e-06 on 1 procs for 0 steps with 3504 atoms 179.2% 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 | | 1.674e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12308.0 ave 12308 max 12308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348716.0 ave 348716 max 348716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348716 Ave neighs/atom = 99.519406 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) = 8.902 | 8.902 | 8.902 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 -12359.795 -12359.795 43.650383 107.58281 8.8533081 -356.23296 -356.23296 -569.85945 -155.17437 -343.66505 2.2982462 1551.3408 Loop time of 1.996e-06 on 1 procs for 0 steps with 3504 atoms 250.5% 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 | | 1.996e-06 | | |100.00 Nlocal: 3504.00 ave 3504 max 3504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12308.0 ave 12308 max 12308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 348716.0 ave 348716 max 348716 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697432.0 ave 697432 max 697432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697432 Ave neighs/atom = 199.03881 Neighbor list builds = 0 Dangerous builds = 0 3504 -12359.7013633219 eV 2.29824622998568 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05