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 -47.410269 0.0000000) to (33.524122 47.410269 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2370460 6.0641041 5.1123807 Created 684 atoms using lattice units in orthogonal box = (0.0000000 -47.410269 0.0000000) to (33.524122 47.410269 5.1123807) create_atoms CPU = 0.002 seconds 684 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2370460 6.0641041 5.1123807 Created 692 atoms using lattice units in orthogonal box = (0.0000000 -47.410269 0.0000000) to (33.524122 47.410269 5.1123807) create_atoms CPU = 0.002 seconds 692 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXz9nByk/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 = 9 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 0 atoms, new total = 1376 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 = 9 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) = 7.847 | 7.847 | 7.847 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4571.9785 0 -4571.9785 60263.884 120 0 -4857.3668 0 -4857.3668 3734.197 Loop time of 6.51961 on 1 procs for 120 steps with 1376 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4571.97850292784 -4857.36218959927 -4857.36677817708 Force two-norm initial, final = 417.28579 0.22112952 Force max component initial, final = 62.162291 0.053698091 Final line search alpha, max atom move = 1.0000000 0.053698091 Iterations, force evaluations = 120 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4027 | 6.4027 | 6.4027 | 0.0 | 98.21 Neigh | 0.047499 | 0.047499 | 0.047499 | 0.0 | 0.73 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02988 | | | 0.46 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8823.00 ave 8823 max 8823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137364.0 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 99.828488 Neighbor list builds = 4 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 : 120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.850 | 7.850 | 7.850 Mbytes Step Temp E_pair E_mol TotEng Press Volume 120 0 -4857.3668 0 -4857.3668 3734.197 16251.11 122 0 -4857.4199 0 -4857.4199 -189.3294 16297.012 Loop time of 0.0872437 on 1 procs for 2 steps with 1376 atoms 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4857.36677817709 -4857.41877654441 -4857.41991790251 Force two-norm initial, final = 66.090485 3.5583953 Force max component initial, final = 43.707204 2.8744730 Final line search alpha, max atom move = 0.00018905900 0.00054344498 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085442 | 0.085442 | 0.085442 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001453 | | | 1.67 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8830.00 ave 8830 max 8830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137386.0 ave 137386 max 137386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137386 Ave neighs/atom = 99.844477 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 = 9 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) = 7.480 | 7.480 | 7.480 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4857.4199 0 -4857.4199 -189.3294 Loop time of 2.303e-06 on 1 procs for 0 steps with 1376 atoms 173.7% 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 | | 2.303e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8814.00 ave 8814 max 8814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137339.0 ave 137339 max 137339 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 = 137339 Ave neighs/atom = 99.810320 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) = 7.480 | 7.480 | 7.480 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 -4857.4199 -4857.4199 33.555088 94.946519 5.1152935 -189.3294 -189.3294 -169.59136 -115.64335 -282.75349 2.3842357 1009.9916 Loop time of 4.332e-06 on 1 procs for 0 steps with 1376 atoms 230.8% 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 | | 4.332e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8814.00 ave 8814 max 8814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137339.0 ave 137339 max 137339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274678.0 ave 274678 max 274678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274678 Ave neighs/atom = 199.62064 Neighbor list builds = 0 Dangerous builds = 0 1376 -4857.38316411845 eV 2.38423573138286 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07