diff --git a/hybrid/README.md b/hybrid/README.md index 225ae58..04c373c 100644 --- a/hybrid/README.md +++ b/hybrid/README.md @@ -9,9 +9,16 @@ at the PBE level using the hybrid PBE0 functional. ## Task 3.1 – Fixing the input files and submitting the calculation 1. Move to the `sscc-qc-inter/hybrid/` directory and edit the input files: - * We will now only run single-point energy calculations, so `RUN_TYPE` should - be `ENERGY` * PBE0 replaces 25% of the PBE exchange with exact HF exchange + * To run all images efficiently at the same time, we will use the `FARMING` + program of CP2K + * The farming method is actually used "under the hood" also in the NEB and + normal mode calculations + * The input files `hybrid-*.inp` for each image are specified in the master + `farming.inp` input. We again request one Mahti node so each image will be + allocated 16 cores. + * The sub-jobs are just single-point energy calculations, so `RUN_TYPE` should + be `ENERGY` ```bash $ cd ../hybrid @@ -20,14 +27,7 @@ at the PBE level using the hybrid PBE0 functional. $ grep TODO *.in* # fix all matches ``` -2. To run all images efficiently at the same time, we will use the `FARMING` - program of CP2K - * The farming method is actually used "under the hood" also in the NEB and - normal mode calculations - * The input files `hybrid-*.inp` for each image are now specified in the master - `farming.inp` input. We again request one Mahti node so each image will be - allocated 16 cores. -3. Submit the job as usual with `sbatch cp2k.sh`. +2. Submit the job as usual with `sbatch cp2k.sh`. ## Task 3.2 – Analysis diff --git a/hybrid/dft.inc b/hybrid/dft.inc index 899704e..1a3894c 100644 --- a/hybrid/dft.inc +++ b/hybrid/dft.inc @@ -30,7 +30,7 @@ &XC &XC_FUNCTIONAL &PBE - SCALE_X 0.75 ! Include 75% PBE exchange + SCALE_X TODO ! Include 75% PBE exchange SCALE_C 1.0 ! Include 100% PBE correlation &END PBE &END XC_FUNCTIONAL diff --git a/hybrid/farming.inp b/hybrid/farming.inp index 5cc0c00..0e925f6 100644 --- a/hybrid/farming.inp +++ b/hybrid/farming.inp @@ -4,7 +4,7 @@ RUN_TYPE NONE ! Farming master inputs should have RUN_TYPE NONE &END GLOBAL &FARMING - NGROUPS 8 ! How many task groups to run simultaneously + NGROUPS TODO ! How many subjobs to run simultaneously &JOB ! Input files for each subjob follows here INPUT_FILE_NAME hybrid-1.inp &END JOB diff --git a/hybrid/hybrid-7.inp b/hybrid/hybrid-7.inp index efb1e09..e425ebf 100644 --- a/hybrid/hybrid-7.inp +++ b/hybrid/hybrid-7.inp @@ -3,7 +3,7 @@ &GLOBAL PROJECT enol-hybrid-7 ! Project name, gets prepended to all output files - RUN_TYPE TODO ! Type of calculation + RUN_TYPE ENERGY ! Type of calculation PRINT_LEVEL LOW ! Low verbosity &END GLOBAL