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 -65.470418 0.0000000) to (23.147288 65.470418 5.1123807) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.2102481 5.5889381 5.1123807 Created 656 atoms using lattice units in orthogonal box = (0.0000000 -65.470418 0.0000000) to (23.147288 65.470418 5.1123807) create_atoms CPU = 0.004 seconds 656 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.2102481 5.5889381 5.1123807 Created 658 atoms using lattice units in orthogonal box = (0.0000000 -65.470418 0.0000000) to (23.147288 65.470418 5.1123807) create_atoms CPU = 0.003 seconds 658 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXX4kfGsE/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 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 2 atoms, new total = 1312 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 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) = 7.884 | 7.884 | 7.884 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3679.6731 0 -3679.6731 159417.01 117 0 -4637.2892 0 -4637.2892 2029.64 Loop time of 6.18937 on 1 procs for 117 steps with 1312 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3679.67310063492 -4637.28476874562 -4637.28917926035 Force two-norm initial, final = 2390.3869 0.20242794 Force max component initial, final = 524.89585 0.036241428 Final line search alpha, max atom move = 1.0000000 0.036241428 Iterations, force evaluations = 117 216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0891 | 6.0891 | 6.0891 | 0.0 | 98.38 Neigh | 0.028862 | 0.028862 | 0.028862 | 0.0 | 0.47 Comm | 0.041628 | 0.041628 | 0.041628 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02982 | | | 0.48 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9465.00 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130944.0 ave 130944 max 130944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130944 Ave neighs/atom = 99.804878 Neighbor list builds = 3 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 : 117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.884 | 7.884 | 7.884 Mbytes Step Temp E_pair E_mol TotEng Press Volume 117 0 -4637.2892 0 -4637.2892 2029.64 15495.244 120 0 -4637.3187 0 -4637.3187 -30.474101 15518.192 Loop time of 0.217843 on 1 procs for 3 steps with 1312 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 = -4637.28917926035 -4637.31856526431 -4637.31869675026 Force two-norm initial, final = 39.743480 0.56271879 Force max component initial, final = 33.443511 0.38927506 Final line search alpha, max atom move = 0.00067173850 0.00026149105 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21265 | 0.21265 | 0.21265 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00095777 | 0.00095777 | 0.00095777 | 0.0 | 0.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004231 | | | 1.94 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9465.00 ave 9465 max 9465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130962.0 ave 130962 max 130962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130962 Ave neighs/atom = 99.818598 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 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) = 7.515 | 7.515 | 7.515 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4637.3187 0 -4637.3187 -30.474101 Loop time of 4.369e-06 on 1 procs for 0 steps with 1312 atoms 160.2% 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 | | 4.369e-06 | | |100.00 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9447.00 ave 9447 max 9447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130940.0 ave 130940 max 130940 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 = 130940 Ave neighs/atom = 99.801829 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) = 7.515 | 7.515 | 7.515 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 -4637.3187 -4637.3187 23.179571 131.04069 5.1089252 -30.474101 -30.474101 -40.246775 -27.084453 -24.091074 2.3865833 518.14793 Loop time of 7.606e-06 on 1 procs for 0 steps with 1312 atoms 210.4% 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 | | 7.606e-06 | | |100.00 Nlocal: 1312.00 ave 1312 max 1312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9447.00 ave 9447 max 9447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130940.0 ave 130940 max 130940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 261880.0 ave 261880 max 261880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 261880 Ave neighs/atom = 199.60366 Neighbor list builds = 0 Dangerous builds = 0 1312 -4637.28365244453 eV 2.38658326005113 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07