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 = 4.0499946 4.0499946 4.0499946 Created orthogonal box = (0.0000000 -40.902940 0.0000000) to (28.922747 40.902940 5.7275573) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1040141 6.4161475 5.7275573 Created 408 atoms using lattice units in orthogonal box = (0.0000000 -40.902940 0.0000000) to (28.922747 40.902940 5.7275573) create_atoms CPU = 0.001 seconds 408 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1040141 6.4161475 5.7275573 Created 410 atoms using lattice units in orthogonal box = (0.0000000 -40.902940 0.0000000) to (28.922747 40.902940 5.7275573) create_atoms CPU = 0.001 seconds 410 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXYZVH0T/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 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 10 atoms, new total = 808 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 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) = 7.213 | 7.213 | 7.213 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2677.1666 0 -2677.1666 -63.542259 66 0 -2705.7796 0 -2705.7796 -2371.6254 Loop time of 0.792946 on 1 procs for 66 steps with 808 atoms 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2677.16663247428 -2705.77747668299 -2705.77962655626 Force two-norm initial, final = 18.890797 0.11632205 Force max component initial, final = 4.4430824 0.019287045 Final line search alpha, max atom move = 1.0000000 0.019287045 Iterations, force evaluations = 66 114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77413 | 0.77413 | 0.77413 | 0.0 | 97.63 Neigh | 0.0069612 | 0.0069612 | 0.0069612 | 0.0 | 0.88 Comm | 0.0061888 | 0.0061888 | 0.0061888 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005667 | | | 0.71 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4910.00 ave 4910 max 4910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56176.0 ave 56176 max 56176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56176 Ave neighs/atom = 69.524752 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.213 | 7.213 | 7.213 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -2705.7796 0 -2705.7796 -2371.6254 13551.691 71 0 -2705.8745 0 -2705.8745 -53.48911 13510.87 Loop time of 0.0461076 on 1 procs for 5 steps with 808 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 = -2705.77962655626 -2705.87411864487 -2705.87448326018 Force two-norm initial, final = 43.336667 1.4423489 Force max component initial, final = 30.916293 1.3007964 Final line search alpha, max atom move = 0.00033690462 0.00043824432 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.044606 | 0.044606 | 0.044606 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002665 | 0.0002665 | 0.0002665 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001235 | | | 2.68 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4901.00 ave 4901 max 4901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56058.0 ave 56058 max 56058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56058 Ave neighs/atom = 69.378713 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 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) = 6.844 | 6.844 | 6.844 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2705.8745 0 -2705.8745 -53.48911 Loop time of 2.039e-06 on 1 procs for 0 steps with 808 atoms 196.2% 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 | | 2.039e-06 | | |100.00 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4901.00 ave 4901 max 4901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56074.0 ave 56074 max 56074 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 = 56074 Ave neighs/atom = 69.398515 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) = 6.844 | 6.844 | 6.844 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 -2705.8745 -2705.8745 28.833396 82.040649 5.7116086 -53.48911 -53.48911 -153.77744 46.280722 -52.970613 2.6179197 642.43504 Loop time of 2.532e-06 on 1 procs for 0 steps with 808 atoms 197.5% 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 | | 2.532e-06 | | |100.00 Nlocal: 808.000 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4901.00 ave 4901 max 4901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 56074.0 ave 56074 max 56074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 112148.0 ave 112148 max 112148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112148 Ave neighs/atom = 138.79703 Neighbor list builds = 0 Dangerous builds = 0 808 -2705.87448278521 eV 2.61791967686155 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01