diff --git a/workload.csv b/workload.csv new file mode 100644 index 0000000..9ebdf49 --- /dev/null +++ b/workload.csv @@ -0,0 +1,63 @@ +Name,Keyword +AMS,ams_pipeline +QuantumESPRESSO,pw.x; pp.x; cp.x; neb.x; load qe +GOLD,GOLDHPC_DIR; GOLDIMAGE; GOLD_PATH; GOLD_PATH; CCDC_LICENSING_CONFIGURATION; GOLD_LOG_LEVEL +MATLAB,matlab; -nodisplay; -nosplash +VASP,vasp_std; $VASP; vasp.out; vasp.err; .vasp; vasp_gam; vasp_ncl; load vasp6 +CP2K,cp2k.psmp; load cp2k; cp2k.popt +Chroma,chroma +ORCA,${ORCABASE}; load orca; .gbw +BigDFT,bigdft +LAMMPS,lmp -in; lmp_oneapi; --error=lammps; load lammps; lammps_ +AlphaFold3,alphafold3; af3; run_alphafold.py; af_input +STAR-CCM+,CCMARGS; add star-ccm+; starccm+ +Nek5000,nek5000; Nek5000 +TurTLE,TurTLE; python refine.py; NSVE +AMBER,load amber; pmemd.; add amber; complex=AB; MMPBSA.py.MPI; sander; tleap +ALF,ALF.out; max_sac; ALF_MPI +Caracal,calc_rate.x; caracal +Capriccio,Capriccio +Arepo,Arepo +WRF,WRFIO_; WRF_; wrf.input; activate wrf; wrf.exe; log.wrf +Whisper,whisper +deal.II,dealii +AIMS,aims. +FLAME,FLAME; /src/flame; /app/flame +PyRAI2MD-hiam,pyrai2md +OpenQP,openqp +OpenFOAM,Foam; -parallel; -fileHandler; load openfoam +w2dynamics,DMFT.py; cthyb +HPL,HPL; xhpl +HPCG,HPCG; xhpcg +fMRIPrep,fmriprep +TURBOMOLE,charmm; load turbomole; ridft +CPMD,cpmd.x; cpmd-; .cpmd +NAMD,load namd; namd2; namd3 +Ansys CFX,cfx5solve +Ansys Fluent,fluent +Ansys Mechanical,ansys2 +Gaussian,GAUSSIAN.; g16; g09 +NWChem,nwchem; nwchem_input; nwchem.nw +GAMESS,gamess; rungms +YAMBO,yambo +GROMACS,gmx; mdrun; grompp; pdb2gmx; gmx_mpi; trjconv; g_energy +StreaMD,run_gbsa; _streamd +Code_Saturne,/bin/code_saturne +Walberla,walberla +HyTeG,hyteg; /apps/adaptiveRefinement; apps/nlDiffusion +MDBench,MDBench +ParConnect,parconnect +BTDFT,BTDFT.bin; BTDFT.mpifs +ARM DDT,/apps/ddt; forge-mpirun; --ddt +FeatFloWer,FeatFlower; Feat_FloWer +CRYSTAL,CRYSTAL; crystaljob; crystal23; runcrys_batch; CRYSTAL_SCRDIR; CRYSTAL_BIN +IGM, activate igm; rgi_id; RGI2000 +PETSc, PETSC_DIR; PETSC_ARCH; petscspace +Teko, tekoprec; Teko +PARDISO, PARDISO; _pardiso +EvoStencils, evostencils +LigandScout,idbgen; iscreen +CA3D, CA3D +FD3D, FD3D +SCALEXA, scalexa +STREAM, stream; triad