HPC-Skills

Create, review, debug, and recover LS-DYNA keyword decks and simulation workflows. Use when working with LS-DYNA `*.k` or `*.key` input files, include trees, explicit crash or impact models, implicit static or quasi-static solves, contact definitions, section and material selection, timestep or mass-scaling control, hourglass stabilization, thermal or coupled workflows, ALE/SPH/ICFD/EM/DEM/CESE/IGA cases, or LS-DYNA runtime instability and model-quality issues.

Build, review, debug, and automate Gmsh geometry and meshing workflows. Use when working with `.geo` scripts, the Gmsh Python API, GEO versus OpenCASCADE modeling, physical groups, mesh-size fields, transfinite or recombine options, boundary layers, structured/unstructured algorithm selection, mesh partitioning, periodic meshes, high-order elements, mesh export and solver handoff (FEniCS, OpenFOAM, Elmer, SU2, etc.), CAD/STL import, or Gmsh CLI and meshing failures.

Generate, review, debug, and recover OpenFOAM case files for CFD workflows. Use when working with OpenFOAM dictionaries, case structure, turbulence fields, boundary conditions, decomposition, numerics, or OpenFOAM runtime errors. Also covers RANS/LES turbulence setup, wall functions, y+ targeting, conjugate heat transfer, compressible flows, VOF multiphase, mesh quality, and scheme tuning.

Build, review, debug, and automate VASP first-principles workflows. Use when working with VASP input sets such as INCAR, POSCAR, KPOINTS, and POTCAR; when choosing SCF, relaxation, static, DOS, or band-structure stages; or when fixing convergence, symmetry, cutoff, and k-point issues. Also covers magnetic calculations, spin-orbit coupling, hybrid functionals, surface slabs, DFT+U, van der Waals, phonons, molecular dynamics, NEB, and defect calculations.

Navigate foundational HPC knowledge across concepts, architectures, schedulers, Linux usage, storage and RDMA, containers, cloud basics, and cluster administration patterns distilled from hpclib.com. Use when the task is about understanding or explaining HPC basics, Slurm or PBS or LSF concepts, Linux-on-cluster workflows, software environment setup, storage or network fundamentals, or when turning general HPC knowledge into future skills.

Build, review, debug, and launch CUDA- and GPU-accelerated HPC workflows. Use when working with `nvcc`, host-compiler compatibility, CUDA-aware MPI, rank-to-GPU mapping, `CUDA_VISIBLE_DEVICES`, Slurm GPU scheduling, GPU memory or stream behavior, or CUDA build and runtime failures.

Build, review, debug, and tune hypre-based sparse solver workflows. Use when working with hypre `IJ`, `Struct`, or `SStruct` interfaces, `BoomerAMG`, Krylov solvers, MPI-distributed sparse systems, PETSc integration, or hypre build and runtime failures.

Build, review, debug, and launch MPI-based applications across Open MPI, MPICH-family, Intel MPI, MVAPICH2, and scheduler-integrated runtimes. Use when working with `mpirun` or `mpiexec` or `srun`, wrapper compilers such as `mpicc`, rank or thread geometry, process binding, PMI or PMIx integration, or MPI build and runtime failures.

Build, review, debug, and tune PETSc-based solver workflows. Use when working with PETSc `Vec`, `Mat`, `KSP`, `PC`, `SNES`, `TS`, options-database tuning, MPI-distributed assembly, external package integration, or PETSc build and runtime failures.

Build, review, debug, and stabilize Spack-based HPC software stacks. Use when working with Spack specs, variants, compilers, externals, environments, concretization, compiler or MPI matrices, site stacks, binary reuse, or Spack install and reuse failures.

Build, review, debug, and stabilize HPC compiler and build-toolchain workflows. Use when choosing compiler families such as GCC, Clang, or oneAPI; configuring CMake, `find_package`, or toolchain files; aligning BLAS or LAPACK or MPI stacks; using environment modules or Spack; or repairing ABI, link, and build-system failures.

Build, review, debug, and tune Trilinos-based solver workflows. Use when working with Trilinos packages such as `Tpetra`, `Epetra`, `Belos`, `Ifpack2`, `Amesos2`, `MueLu`, `Teuchos`, or `Stratimikos`, or when diagnosing Trilinos CMake, template-instantiation, MPI, and runtime integration failures.

Build, review, debug, and automate CalculiX finite-element workflows. Use when working with CalculiX `.inp` decks, Abaqus-style keywords, materials, steps, contacts, boundary conditions, static or frequency analyses, or CalculiX solve and post-processing issues.

Build, review, debug, and automate ElmerFEM workflows. Use when working with Elmer `.sif` solver input files, mesh directories, equation and material blocks, multiphysics coupling, boundary conditions, transient controls, or ElmerSolver execution and output issues.

Build, review, and debug FEniCS or DOLFINx PDE scripts for finite-element workflows. Use when translating PDEs into UFL, selecting function spaces, applying boundary conditions, choosing between classic FEniCS and DOLFINx, or fixing FEM runtime errors.

Build, review, debug, and automate Gaussian quantum chemistry workflows. Use when working with Gaussian input files, Link 0 directives, route sections, charge and multiplicity, basis sets, SCF or optimization or frequency jobs, checkpoint handoff, or Gaussian execution and restart issues.

Build, review, debug, and automate GROMACS molecular simulation workflows. Use when working with GROMACS preprocessing, topology and coordinate files, `.mdp` parameters, energy minimization, equilibration, production MD, analysis commands, or GROMACS runtime errors.

Generate, review, debug, and recover LAMMPS molecular dynamics input scripts. Use when working with LAMMPS command ordering, data files, force fields, ensembles, neighbor settings, thermo output, or common runtime errors such as lost atoms and non-numeric pressure.

Coordinate end-to-end HPC execution workflows across scheduler submission, job monitoring, log tracking, self-healing, and post-processing handoff. Use when a task spans Slurm, PBS, LSF, MPI sizing, queue operations, cluster-safe execution, or multi-stage HPC workflow orchestration.

Build, review, debug, and automate ParaView post-processing and visualization workflows. Use when working with ParaView readers, filters, color maps, screenshots, state files, pvpython or pvbatch scripts, remote pvserver sessions, or cluster-side batch visualization.

Build, review, debug, and automate Quantum ESPRESSO workflows. Use when working with `pw.x` input files, pseudopotentials, k-point setup, SCF/relax/bands workflows, plane-wave cutoffs, occupations, or Quantum ESPRESSO execution and convergence issues.

Build, review, debug, and automate SU2 CFD workflows. Use when working with SU2 configuration files, mesh and marker definitions, compressible or incompressible solver selection, convergence monitoring, multizone workflows, or SU2 execution and post-processing commands.