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 -52.635181 0.0000000) to (26.317591 52.635181 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4690248 4.4690248 3.6149991 Created 424 atoms using lattice units in orthogonal box = (0.0000000 -52.635181 0.0000000) to (26.317591 52.635181 3.6149991) create_atoms CPU = 0.002 seconds 424 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4690248 4.4690248 3.6149991 Created 426 atoms using lattice units in orthogonal box = (0.0000000 -52.635181 0.0000000) to (26.317591 52.635181 3.6149991) create_atoms CPU = 0.002 seconds 426 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXXz21eq/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 = 7 26 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 = 848 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 = 7 26 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) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2526.8283 0 -2526.8283 134830.03 51 0 -2990.5874 0 -2990.5874 6415.7126 Loop time of 2.08008 on 1 procs for 51 steps with 848 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 = -2526.82826336967 -2990.58474669993 -2990.58740897462 Force two-norm initial, final = 1271.3163 0.15480362 Force max component initial, final = 384.64568 0.034284415 Final line search alpha, max atom move = 1.0000000 0.034284415 Iterations, force evaluations = 51 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0433 | 2.0433 | 2.0433 | 0.0 | 98.23 Neigh | 0.0090341 | 0.0090341 | 0.0090341 | 0.0 | 0.43 Comm | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.80 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01116 | | | 0.54 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7954.00 ave 7954 max 7954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84526.0 ave 84526 max 84526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84526 Ave neighs/atom = 99.676887 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.275 | 7.275 | 7.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -2990.5874 0 -2990.5874 6415.7126 10015.219 57 0 -2990.7467 0 -2990.7467 501.81016 10057.718 Loop time of 0.19461 on 1 procs for 6 steps with 848 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 = -2990.58740897462 -2990.74385692472 -2990.74672937116 Force two-norm initial, final = 73.832739 5.7186654 Force max component initial, final = 60.079122 4.3312857 Final line search alpha, max atom move = 0.00027554710 0.0011934732 Iterations, force evaluations = 6 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18892 | 0.18892 | 0.18892 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004225 | | | 2.17 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7952.00 ave 7952 max 7952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84532.0 ave 84532 max 84532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84532 Ave neighs/atom = 99.683962 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 = 7 26 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) = 6.906 | 6.906 | 6.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2990.7467 0 -2990.7467 501.81016 Loop time of 8.299e-06 on 1 procs for 0 steps with 848 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 | | 8.299e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935.00 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84446.0 ave 84446 max 84446 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 = 84446 Ave neighs/atom = 99.582547 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) = 6.906 | 6.906 | 6.906 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 -2990.7467 -2990.7467 26.288906 105.86228 3.6139793 501.81016 501.81016 510.09951 693.84569 301.48529 2.32388 368.01543 Loop time of 7.017e-06 on 1 procs for 0 steps with 848 atoms 256.5% 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 | | 7.017e-06 | | |100.00 Nlocal: 848.000 ave 848 max 848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7935.00 ave 7935 max 7935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84446.0 ave 84446 max 84446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 168892.0 ave 168892 max 168892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 168892 Ave neighs/atom = 199.16509 Neighbor list builds = 0 Dangerous builds = 0 848 -2990.72407878331 eV 2.32388004541251 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03