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Description
Opis
SHARC je računalno-kemijska aplikacijaSHARC is a computational chemistry application; ab initio MD programski paket razvijen za proučavanje dinamike pobuđenog stanja molekulasoftware package developed for the study of excited state dynamics of molecules.
SHARC radi u works in "suradnji" s drugim aplikacijama, tj. ima sučelja s drugim programima kao što su cooperation" with other applications, i.e. it has interfaces with other programs such as MOLCAS, ORCA, Gaussian, TURBOMOLE, Molpro, BAGEL i drand others.
Zbog složenijih ovisnosti, aplikacija je pripremljenu u kontejneru, prilikom čega je za potrebe pod-programa pysharc unutar kontejnera pripremljeno i conda virtualno okruženjeDue to more complex dependencies, the application was prepared in a container, during which a conda virtual environment was also prepared for the needs of the pysharc sub-program inside the container.
Verzije
Verzija | Modul | Podrška | Prevodioc | Matematičke knjižnice | Supek | Padobran |
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3.0.1 | scientific/sharc/3.0.1-gnu | CPU | GNU (11.3.0) | BLAS, LAPACK, FFTW3 |
Službena dokumentacija
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Code Block | ||||||
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#/bin/bash
#PBS -q cpu
#PBS -l ncpus=8
cd ${PBS_O_WORKDIR}
module load scientific/sharc/3.0.1-gnu
export GAUSSIAN="/apps/scientific/gaussian/16-C01/g16"
export SCRADIR="${PBS_O_WORKDIR}/scratch"
sed -i "s,ncpu .*,ncpu ${NCPUS}," QM/GAUSSIAN.resources
sharc-run sharc.x input |
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