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Softwares Instalados

Categoria: Química/Física

OpenMOLCAS
Versão	21.02, 22.06, 26.02
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:

OpenMolcas 26.02

module load openmolcas/26.02-intel-2025.1.1

     Compilador: Intel OneAPI-2025.1.1
    Executáveis: /opt/pub/openmolcas/26.02/intel/2025.1.1/bin
       Recursos: Intel MPI, Intel MKL, HDF5, LIBXC, GlobalArrarys, Python

OpenMolcas 22.06

module load openmolcas/22.06-intel-2021.3.0

     Compilador: Intel OneAPI-2021.3.2
    Executáveis: /opt/pub/openmolcas/22.06/intel/2023.2.1/bin
       Recursos: Intel MPI, GlobalArrarys, Python

module load openmolcas/22.06-gcc-9.4.0

     Compilador: GNU GCC 9.4.0
    Executáveis: /opt/pub/openmolcas/22.06/gcc/9.4.0/bin
       Recursos: OpenMPI, GlobalArrarys, Python

OpenMolcas 21.02

module load openmolcas/21.02-gcc-9.4.0
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

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/26.02-intel-2025.1.1

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 "-----------------------------------------"