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 = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -40.499946 0.0000000) to (4.0499946 40.499946 4.0499946) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created 40 atoms using lattice units in orthogonal box = (0.0000000 -40.499946 0.0000000) to (4.0499946 40.499946 4.0499946) create_atoms CPU = 0.000 seconds 40 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.0499946 4.0499946 4.0499946 Created 42 atoms using lattice units in orthogonal box = (0.0000000 -40.499946 0.0000000) to (4.0499946 40.499946 4.0499946) create_atoms CPU = 0.000 seconds 42 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXpXQ19C/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 = 1 20 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 adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Deleted 2 atoms, new total = 80 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 = 1 20 1 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) = 6.981 | 6.981 | 6.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -268.79999 0 -268.79999 -0.0012979532 1 0 -268.79999 0 -268.79999 -0.0012979532 Loop time of 0.00197252 on 1 procs for 1 steps with 80 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 = -268.799991279663 -268.799991279663 -268.799991279661 Force two-norm initial, final = 3.9351433e-08 1.3538697e-08 Force max component initial, final = 1.9664448e-08 6.7567536e-09 Final line search alpha, max atom move = 1.0000000 6.7567536e-09 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0018547 | 0.0018547 | 0.0018547 | 0.0 | 94.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7015e-05 | 6.7015e-05 | 6.7015e-05 | 0.0 | 3.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.081e-05 | | | 2.58 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600.00 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5600 Ave neighs/atom = 70.000000 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.981 | 6.981 | 6.981 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -268.79999 0 -268.79999 -0.0012979532 1328.5972 2 0 -268.79999 0 -268.79999 4.2842028e-07 1328.5972 Loop time of 0.00211424 on 1 procs for 1 steps with 80 atoms 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -268.799991279661 -268.799991279661 -268.799991279658 Force two-norm initial, final = 1.8646281e-06 3.0682789e-08 Force max component initial, final = 1.1052027e-06 2.2134167e-08 Final line search alpha, max atom move = 1.0000000 2.2134167e-08 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.001877 | 0.001877 | 0.001877 | 0.0 | 88.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.028e-05 | 6.028e-05 | 6.028e-05 | 0.0 | 2.85 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001769 | | | 8.37 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600.00 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5600 Ave neighs/atom = 70.000000 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 = 1 20 1 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) = 6.612 | 6.612 | 6.612 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -268.79999 0 -268.79999 4.2842028e-07 Loop time of 2.025e-06 on 1 procs for 0 steps with 80 atoms 98.8% 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 | | 2.025e-06 | | |100.00 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600.00 ave 5600 max 5600 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 = 5600 Ave neighs/atom = 70.000000 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) = 6.612 | 6.612 | 6.612 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 -268.79999 -268.79999 4.0499946 80.999892 4.0499946 4.2842028e-07 4.2842028e-07 1.3988609e-05 -2.6691944e-05 1.3988596e-05 2.8637786 1.1343926e-16 Loop time of 1.941e-06 on 1 procs for 0 steps with 80 atoms 103.0% 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 | | 1.941e-06 | | |100.00 Nlocal: 80.0000 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2885.00 ave 2885 max 2885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5600.00 ave 5600 max 5600 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11200.0 ave 11200 max 11200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11200 Ave neighs/atom = 140.00000 Neighbor list builds = 0 Dangerous builds = 0 80 -268.799991232632 eV 2.86377864055481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00