Dalton 2018 je preveden s Intel 2019 i MVAPICH2 2.2 i parametrima:
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./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx --cmake=cmake3 --mpi --scalapack |
Dalton 2020 je preveden s GCC 4.8.5 i openmpi31 i parametrima:
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./setup --fc=mpif90 --cc=mpicc --cxx=mpicxx --cmake=cmake3 --mpi |
Dostupne verzije su:
Verzija | Modul |
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2018 | dalton/dalton_2018 |
2020 | dalton/dalton_2020 |
2020 | dalton/dalton_2020_custom |
Primjer korištenja:
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module load dalton/dalton_2018 export DALTON_TMPDIR=$TMPDIR export DALTON_LAUNCHER="mpirun -np $NSLOTS -hostfile $DALTON_TMPDIR$TMPDIR/machines" dalton -d -mb 16000 -ow -noarch TEST TEST |
...
Note |
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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
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/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 |