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 -46.294577 0.0000000) to (32.735209 46.294577 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5889381 6.2102481 5.1123807 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -46.294577 0.0000000) to (32.735209 46.294577 5.1123807) create_atoms CPU = 0.002 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5889381 6.2102481 5.1123807 Created 660 atoms using lattice units in orthogonal box = (0.0000000 -46.294577 0.0000000) to (32.735209 46.294577 5.1123807) create_atoms CPU = 0.002 seconds 660 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXgSUuo9/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 = 8 23 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 4 atoms, new total = 1312 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 = 8 23 2 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) = 7.823 | 7.823 | 7.823 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4195.4567 0 -4195.4567 91176.154 140 0 -4631.8764 0 -4631.8764 4160.515 Loop time of 9.27683 on 1 procs for 140 steps with 1312 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 = -4195.45671705994 -4631.87217509027 -4631.87641110528 Force two-norm initial, final = 861.66869 0.20922139 Force max component initial, final = 158.82107 0.032812874 Final line search alpha, max atom move = 1.0000000 0.032812874 Iterations, force evaluations = 140 268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1601 | 9.1601 | 9.1601 | 0.0 | 98.74 Neigh | 0.028511 | 0.028511 | 0.028511 | 0.0 | 0.31 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0379 | | | 0.41 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8590.00 ave 8590 max 8590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130920.0 ave 130920 max 130920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130920 Ave neighs/atom = 99.786585 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 : 140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step Temp E_pair E_mol TotEng Press Volume 140 0 -4631.8764 0 -4631.8764 4160.515 15495.244 146 0 -4632.0908 0 -4632.0908 -101.41841 15542.421 Loop time of 0.312799 on 1 procs for 6 steps with 1312 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 = -4631.87641110528 -4632.09052447599 -4632.09076167504 Force two-norm initial, final = 95.104200 2.0575178 Force max component initial, final = 92.599713 1.4602861 Final line search alpha, max atom move = 0.00033699477 0.00049210876 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30546 | 0.30546 | 0.30546 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012431 | 0.0012431 | 0.0012431 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006097 | | | 1.95 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8603.00 ave 8603 max 8603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130876.0 ave 130876 max 130876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130876 Ave neighs/atom = 99.753049 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 = 8 23 2 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) = 7.454 | 7.454 | 7.454 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4632.0908 0 -4632.0908 -101.41841 Loop time of 4.136e-06 on 1 procs for 0 steps with 1312 atoms 169.2% 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 | | 4.136e-06 | | |100.00 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8576.00 ave 8576 max 8576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130736.0 ave 130736 max 130736 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 = 130736 Ave neighs/atom = 99.646341 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) = 7.454 | 7.454 | 7.454 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 -4632.0908 -4632.0908 32.675795 93.037254 5.1125269 -101.41841 -101.41841 -150.25907 -146.94364 -7.0525318 2.3582957 615.80137 Loop time of 7.698e-06 on 1 procs for 0 steps with 1312 atoms 194.9% 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 | | 7.698e-06 | | |100.00 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8576.00 ave 8576 max 8576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130736.0 ave 130736 max 130736 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261472.0 ave 261472 max 261472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261472 Ave neighs/atom = 199.29268 Neighbor list builds = 0 Dangerous builds = 0 1312 -4632.05571736931 eV 2.35829574872575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:10