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 -67.048245 0.0000000) to (23.705134 67.048245 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0641041 6.2370460 5.1123807 Created 688 atoms using lattice units in orthogonal box = (0.0000000 -67.048245 0.0000000) to (23.705134 67.048245 5.1123807) create_atoms CPU = 0.002 seconds 688 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0641041 6.2370460 5.1123807 Created 690 atoms using lattice units in orthogonal box = (0.0000000 -67.048245 0.0000000) to (23.705134 67.048245 5.1123807) create_atoms CPU = 0.002 seconds 690 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX1yBLd0/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 = 6 33 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 2 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 = 6 33 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) = 7.906 | 7.906 | 7.906 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4654.6995 0 -4654.6995 42767.6 93 0 -4863.5851 0 -4863.5851 1542.8062 Loop time of 4.07713 on 1 procs for 93 steps with 1376 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4654.69947047579 -4863.58027784374 -4863.58506456701 Force two-norm initial, final = 539.54371 0.21270403 Force max component initial, final = 182.85054 0.033681400 Final line search alpha, max atom move = 1.0000000 0.033681400 Iterations, force evaluations = 93 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0236 | 4.0236 | 4.0236 | 0.0 | 98.69 Neigh | 0.0068018 | 0.0068018 | 0.0068018 | 0.0 | 0.17 Comm | 0.027573 | 0.027573 | 0.027573 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01914 | | | 0.47 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9784.00 ave 9784 max 9784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137352.0 ave 137352 max 137352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137352 Ave neighs/atom = 99.819767 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 : 93 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.906 | 7.906 | 7.906 Mbytes Step Temp E_pair E_mol TotEng Press Volume 93 0 -4863.5851 0 -4863.5851 1542.8062 16251.11 96 0 -4863.6353 0 -4863.6353 -61.035072 16269.759 Loop time of 0.185557 on 1 procs for 3 steps with 1376 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 = -4863.58506456701 -4863.63513505211 -4863.63534659279 Force two-norm initial, final = 44.895716 1.6358923 Force max component initial, final = 39.807817 1.2601719 Final line search alpha, max atom move = 0.00029360786 0.00036999637 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18128 | 0.18128 | 0.18128 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00079353 | 0.00079353 | 0.00079353 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003487 | | | 1.88 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9778.00 ave 9778 max 9778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137402.0 ave 137402 max 137402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137402 Ave neighs/atom = 99.856105 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 = 6 33 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) = 7.537 | 7.537 | 7.537 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4863.6353 0 -4863.6353 -61.035072 Loop time of 4.473e-06 on 1 procs for 0 steps with 1376 atoms 156.5% 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 | | 4.473e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9754.00 ave 9754 max 9754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137400.0 ave 137400 max 137400 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 = 137400 Ave neighs/atom = 99.854651 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) = 7.537 | 7.537 | 7.537 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 -4863.6353 -4863.6353 23.750993 133.92742 5.114814 -61.035072 -61.035072 34.967709 -123.93989 -94.133032 2.3947806 569.10795 Loop time of 4.562e-06 on 1 procs for 0 steps with 1376 atoms 241.1% 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 | | 4.562e-06 | | |100.00 Nlocal: 1376.00 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9754.00 ave 9754 max 9754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137400.0 ave 137400 max 137400 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274800.0 ave 274800 max 274800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274800 Ave neighs/atom = 199.70930 Neighbor list builds = 0 Dangerous builds = 0 1376 -4863.59859280873 eV 2.39478057643143 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04