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 -65.069984 0.0000000) to (46.011427 65.069984 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2484653 6.0249985 5.1123807 Created 1296 atoms using lattice units in orthogonal box = (0.0000000 -65.069984 0.0000000) to (46.011427 65.069984 5.1123807) create_atoms CPU = 0.004 seconds 1296 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2484653 6.0249985 5.1123807 Created 1300 atoms using lattice units in orthogonal box = (0.0000000 -65.069984 0.0000000) to (46.011427 65.069984 5.1123807) create_atoms CPU = 0.003 seconds 1300 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX9Y8IdQ/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 = 12 32 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 = 2592 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 = 12 32 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) = 15.04 | 15.04 | 15.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8779.9734 0 -8779.9734 41654.192 111 0 -9155.9675 0 -9155.9675 2853.8357 Loop time of 7.99849 on 1 procs for 111 steps with 2592 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 = -8779.97340936975 -9155.95963845803 -9155.96754423393 Force two-norm initial, final = 695.71615 0.28224889 Force max component initial, final = 169.33099 0.035550808 Final line search alpha, max atom move = 1.0000000 0.035550808 Iterations, force evaluations = 111 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9042 | 7.9042 | 7.9042 | 0.0 | 98.82 Neigh | 0.011413 | 0.011413 | 0.011413 | 0.0 | 0.14 Comm | 0.046601 | 0.046601 | 0.046601 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0363 | | | 0.45 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14047.0 ave 14047 max 14047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258840.0 ave 258840 max 258840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258840 Ave neighs/atom = 99.861111 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 : 111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step Temp E_pair E_mol TotEng Press Volume 111 0 -9155.9675 0 -9155.9675 2853.8357 30612.555 113 0 -9156.0262 0 -9156.0262 -1.0513229 30675.453 Loop time of 0.173191 on 1 procs for 2 steps with 2592 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 = -9155.96754423393 -9156.02494060991 -9156.02619568671 Force two-norm initial, final = 95.183732 0.91296318 Force max component initial, final = 62.086197 0.67362078 Final line search alpha, max atom move = 0.00015507751 0.00010446343 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17009 | 0.17009 | 0.17009 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055664 | 0.00055664 | 0.00055664 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002541 | | | 1.47 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13746.0 ave 13746 max 13746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258804.0 ave 258804 max 258804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 258804 Ave neighs/atom = 99.847222 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 = 12 32 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) = 13.92 | 13.92 | 13.92 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9156.0262 0 -9156.0262 -1.0513229 Loop time of 2.569e-06 on 1 procs for 0 steps with 2592 atoms 194.6% 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 | | 2.569e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13595.0 ave 13595 max 13595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258712.0 ave 258712 max 258712 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 = 258712 Ave neighs/atom = 99.811728 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) = 13.92 | 13.92 | 13.92 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 -9156.0262 -9156.0262 46.055998 130.23857 5.1140524 -1.0513229 -1.0513229 -25.756249 35.209817 -12.607537 2.3677832 1304.3056 Loop time of 5.36e-06 on 1 procs for 0 steps with 2592 atoms 223.9% 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 | | 5.36e-06 | | |100.00 Nlocal: 2592.00 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13595.0 ave 13595 max 13595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 258712.0 ave 258712 max 258712 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517424.0 ave 517424 max 517424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517424 Ave neighs/atom = 199.62346 Neighbor list builds = 0 Dangerous builds = 0 2592 -9155.95696181442 eV 2.36778318788196 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08