Dell AMD EPYC 7662 / NVIDIA Tesla A100
Softwares Instalados
| OpenMOLCAS_21.02 |
| Versão |
21.02 |
| Descrição |
OpenMolcas is a quantum chemistry software package developed by scientists
and intended to be used by scientists. It includes programs to apply many
different electronic structure methods to chemical systems, but its key
feature is the multiconfigurational approach, with methods like CASSCF and
CASPT2.
|
| Documentação |
Molcas Manual
|
| Licença |
Open-Source License |
| Localização |
https://www.molcas.org/ |
Como usar
- Opções de módulos de ativação para uso:
module load openmolcas/21.02-gcc-9.4.0
module load openmolcas/21.02-intel-2019.0.5
module load openmolcas/21.02-intel-2021.3.0
module load openmolcas/21.02-intel-2021.3.0-chemps2 Com o recurso CHEMPS2
module load openmolcas/21.02-intel-2021.3.0-qcmaquis Com o recurso QCMAQUIS
- Executáveis disponíveis na pasta:
/opt/pub/openmolcas/21.02/gcc/9.4.0/bin
/opt/pub/openmolcas/21.02/intel/2019.0.5/bin
/opt/pub/openmolcas/21.02/intel/2021.3.0/bin
/opt/pub/openmolcas/21.02/intel/2021.3.0/chemps2/bin
/opt/pub/openmolcas/21.02/intel/2021.3.0/qcmaquis/bin
Exemplo de script de submissão de um job:
#!/bin/bash
### Nome da fila de execucao ###
#PBS -q par128
### Nome do job ###
#PBS -N teste
### Nome do arquivo de saida ###
#PBS -o saida
### Nome do arquivo de erros ###
#PBS -e erro
### Recursos necessarios para execucao: ###
### nodes= Numero de nos computacionais ###
### ppn= Numero de processos por no ###
### Total de processos = nodes X ppn ###
#PBS -l nodes=1:ppn=128
cd $PBS_O_WORKDIR
echo "-----------------------------------------"
echo "Inicio do job:" `date`
module load openmolcas/21.02-gcc-9.4.0
export OMP_NUM_THREADS=2
export MOLCAS_NPROCS=64
export MOLCAS_DRIVER=$MOLCAS/pymolcas
export MOLCAS_MEM=2048
export MOLCAS_WORKDIR=/work/$USER
mkdir -p /work/$USER
### A opcao -np indica o numero total de processos. ###
$MOLCAS/pymolcas molcas.input > molcas.out 2> molcas.err
echo "Final do job:" `date`
echo "-----------------------------------------"