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 -62.194796 0.0000000) to (31.097398 62.194796 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0428213 5.0428213 3.6149991 Created 592 atoms using lattice units in orthogonal box = (0.0000000 -62.194796 0.0000000) to (31.097398 62.194796 3.6149991) create_atoms CPU = 0.003 seconds 592 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0428213 5.0428213 3.6149991 Created 594 atoms using lattice units in orthogonal box = (0.0000000 -62.194796 0.0000000) to (31.097398 62.194796 3.6149991) create_atoms CPU = 0.002 seconds 594 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX7UG8eU/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 31 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 = 1184 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 31 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) = 7.783 | 7.783 | 7.783 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3574.3473 0 -3574.3473 122399.96 75 0 -4180.894 0 -4180.894 3821.2632 Loop time of 4.62804 on 1 procs for 75 steps with 1184 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3574.34733158261 -4180.89009357382 -4180.8939954547 Force two-norm initial, final = 1542.0749 0.21853055 Force max component initial, final = 471.58963 0.041202130 Final line search alpha, max atom move = 1.0000000 0.041202130 Iterations, force evaluations = 75 132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5493 | 4.5493 | 4.5493 | 0.0 | 98.30 Neigh | 0.024174 | 0.024174 | 0.024174 | 0.0 | 0.52 Comm | 0.033304 | 0.033304 | 0.033304 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02123 | | | 0.46 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10502.0 ave 10502 max 10502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118092.0 ave 118092 max 118092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118092 Ave neighs/atom = 99.739865 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.792 | 7.792 | 7.792 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -4180.894 0 -4180.894 3821.2632 13983.513 79 0 -4180.9951 0 -4180.9951 -119.17983 14022.998 Loop time of 0.208611 on 1 procs for 4 steps with 1184 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4180.8939954547 -4180.99449047852 -4180.99505128711 Force two-norm initial, final = 68.697532 2.7381074 Force max component initial, final = 58.749150 2.6963927 Final line search alpha, max atom move = 0.00025559804 0.00068919267 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20325 | 0.20325 | 0.20325 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013647 | 0.0013647 | 0.0013647 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003997 | | | 1.92 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11158.0 ave 11158 max 11158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118040.0 ave 118040 max 118040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118040 Ave neighs/atom = 99.695946 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 31 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) = 7.424 | 7.424 | 7.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4180.9951 0 -4180.9951 -119.17983 Loop time of 6.275e-06 on 1 procs for 0 steps with 1184 atoms 191.2% 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 | | 6.275e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11140.0 ave 11140 max 11140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118004.0 ave 118004 max 118004 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 = 118004 Ave neighs/atom = 99.665541 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) = 7.424 | 7.424 | 7.424 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 -4180.9951 -4180.9951 31.060385 124.74302 3.6192431 -119.17983 -119.17983 -307.70561 -47.589667 -2.2442137 2.3080066 306.80486 Loop time of 6.585e-06 on 1 procs for 0 steps with 1184 atoms 288.5% 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 | | 6.585e-06 | | |100.00 Nlocal: 1184.00 ave 1184 max 1184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11140.0 ave 11140 max 11140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 118004.0 ave 118004 max 118004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 236008.0 ave 236008 max 236008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 236008 Ave neighs/atom = 199.33108 Neighbor list builds = 0 Dangerous builds = 0 1184 -4180.96342593804 eV 2.30800659829469 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05