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 -61.773131 0.0000000) to (30.886566 61.773131 3.6149991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.6541400 4.6541400 3.6149991 Created 584 atoms using lattice units in orthogonal box = (0.0000000 -61.773131 0.0000000) to (30.886566 61.773131 3.6149991) create_atoms CPU = 0.004 seconds 584 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.6541400 4.6541400 3.6149991 Created 586 atoms using lattice units in orthogonal box = (0.0000000 -61.773131 0.0000000) to (30.886566 61.773131 3.6149991) create_atoms CPU = 0.003 seconds 586 atoms in group lower Displacing atoms ... Reading adp potential file /tmp/kim-shared-library-parameter-file-directory-XXXXXXf2PRKh/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 = 8 30 1 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 = 1170 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 = 8 30 1 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) = 7.778 | 7.778 | 7.778 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3852.5466 0 -3852.5466 67768.614 63 0 -4127.8017 0 -4127.8017 8078.3206 Loop time of 4.02306 on 1 procs for 63 steps with 1170 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3852.54659214325 -4127.79858920713 -4127.80167588558 Force two-norm initial, final = 667.12381 0.18208746 Force max component initial, final = 243.31456 0.032114887 Final line search alpha, max atom move = 1.0000000 0.032114887 Iterations, force evaluations = 63 119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9767 | 3.9767 | 3.9767 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027961 | 0.027961 | 0.027961 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01838 | | | 0.46 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10082.0 ave 10082 max 10082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117230.0 ave 117230 max 117230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117230 Ave neighs/atom = 100.19658 Neighbor list builds = 0 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 : 63 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.785 | 7.785 | 7.785 Mbytes Step Temp E_pair E_mol TotEng Press Volume 63 0 -4127.8017 0 -4127.8017 8078.3206 13794.546 71 0 -4128.1502 0 -4128.1502 171.95906 13872.598 Loop time of 0.339583 on 1 procs for 8 steps with 1170 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4127.80167588558 -4128.14984958981 -4128.15015137316 Force two-norm initial, final = 129.65493 3.0101537 Force max component initial, final = 107.29011 2.3280333 Final line search alpha, max atom move = 0.00036497879 0.00084968279 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32993 | 0.32993 | 0.32993 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007326 | | | 2.16 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11028.0 ave 11028 max 11028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116530.0 ave 116530 max 116530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116530 Ave neighs/atom = 99.598291 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 = 8 31 1 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) = 7.417 | 7.417 | 7.417 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4128.1502 0 -4128.1502 171.95906 Loop time of 6.455e-06 on 1 procs for 0 steps with 1170 atoms 185.9% 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 | | 6.455e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11028.0 ave 11028 max 11028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116444.0 ave 116444 max 116444 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 = 116444 Ave neighs/atom = 99.524786 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) = 7.417 | 7.417 | 7.417 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 -4128.1502 -4128.1502 30.851197 124.40857 3.6143939 171.95906 171.95906 268.56175 216.2515 31.063917 2.2810479 469.4821 Loop time of 7.156e-06 on 1 procs for 0 steps with 1170 atoms 251.5% 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 | | 7.156e-06 | | |100.00 Nlocal: 1170.00 ave 1170 max 1170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11028.0 ave 11028 max 11028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116444.0 ave 116444 max 116444 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 232888.0 ave 232888 max 232888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232888 Ave neighs/atom = 199.04957 Neighbor list builds = 0 Dangerous builds = 0 1170 -4128.11889997247 eV 2.28104792205974 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05