Dalton 2018 je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:

./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx --cmake=cmake3 --mpi --scalapack

Dalton 2020 je preveden s GCC 4.8.5 i openmpi31 i parametrima:

./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx --cmake=cmake3 --mpi

Dostupne verzije su:

VerzijaModul
2018dalton/dalton_2018
2020dalton/dalton_2020
2020dalton/dalton_2020_custom


Primjer korištenja:

module load dalton/dalton_2018

export DALTON_TMPDIR=$TMPDIR
export DALTON_LAUNCHER="mpirun -np $NSLOTS -hostfile $TMPDIR/machines"

dalton -d -mb 16000 -ow -noarch TEST TEST

Aplikacija Dalton maksimalno može koristiti 16GB radne memorije, više na linku http://forum.daltonprogram.org/viewtopic.php?f=9&t=816

Custom verzija je prevedena s drugačijim parametrima u include datotekama

/DALTON/include/rspprp.h
MAXLBL = 30000

/DALTON/include/infvar.h
MAXWOP = 1500000

/DALTON/include/maxorb.h
MXSHEL = 8000
MXCORB = 7000

/DALTON/include/aovec.h
MXAOVC = 72
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