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 -40.899046 0.0000000) to (17.709806 40.899046 6.2613621) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9032688 5.1123807 6.2613621 Created 384 atoms using lattice units in orthogonal box = (0.0000000 -40.899046 0.0000000) to (17.709806 40.899046 6.2613621) create_atoms CPU = 0.002 seconds 384 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9032688 5.1123807 6.2613621 Created 396 atoms using lattice units in orthogonal box = (0.0000000 -40.899046 0.0000000) to (17.709806 40.899046 6.2613621) create_atoms CPU = 0.002 seconds 396 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXluApvs/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 = 5 20 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 = 776 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 = 5 20 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) = 7.285 | 7.285 | 7.285 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2385.2972 0 -2385.2972 142609.89 91 0 -2733.6471 0 -2733.6471 20657.442 Loop time of 4.15959 on 1 procs for 91 steps with 776 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 = -2385.297163499 -2733.64523694621 -2733.64712884501 Force two-norm initial, final = 386.56459 0.13419343 Force max component initial, final = 75.773719 0.012756300 Final line search alpha, max atom move = 1.0000000 0.012756300 Iterations, force evaluations = 91 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1052 | 4.1052 | 4.1052 | 0.0 | 98.69 Neigh | 0.0086851 | 0.0086851 | 0.0086851 | 0.0 | 0.21 Comm | 0.026191 | 0.026191 | 0.026191 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0195 | | | 0.47 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5934.00 ave 5934 max 5934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77540.0 ave 77540 max 77540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77540 Ave neighs/atom = 99.922680 Neighbor list builds = 1 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 : 91 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes Step Temp E_pair E_mol TotEng Press Volume 91 0 -2733.6471 0 -2733.6471 20657.442 9070.3867 104 0 -2734.7767 0 -2734.7767 8.7162844 9202.3356 Loop time of 0.365394 on 1 procs for 13 steps with 776 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 = -2733.64712884501 -2734.77662011591 -2734.77667576479 Force two-norm initial, final = 212.41914 0.39001805 Force max component initial, final = 164.83007 0.081978321 Final line search alpha, max atom move = 0.00086012340 7.0511472e-05 Iterations, force evaluations = 13 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35642 | 0.35642 | 0.35642 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019741 | 0.0019741 | 0.0019741 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006998 | | | 1.92 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929.00 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77588.0 ave 77588 max 77588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77588 Ave neighs/atom = 99.984536 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 = 5 20 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) = 6.917 | 6.917 | 6.917 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2734.7767 0 -2734.7767 8.7162844 Loop time of 7.317e-06 on 1 procs for 0 steps with 776 atoms 0.0% 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 | | 7.317e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929.00 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77152.0 ave 77152 max 77152 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 = 77152 Ave neighs/atom = 99.422680 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) = 6.917 | 6.917 | 6.917 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 -2734.7767 -2734.7767 17.686818 82.761715 6.2866441 8.7162844 8.7162844 14.254343 5.123877 6.770633 2.3787531 495.80463 Loop time of 7.126e-06 on 1 procs for 0 steps with 776 atoms 252.6% 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 | | 7.126e-06 | | |100.00 Nlocal: 776.000 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5929.00 ave 5929 max 5929 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 77152.0 ave 77152 max 77152 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 154304.0 ave 154304 max 154304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154304 Ave neighs/atom = 198.84536 Neighbor list builds = 0 Dangerous builds = 0 776 -2734.75594834006 eV 2.37875306811889 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05