ORCA
Utiliser ORCA 5.0.0 sur le cluster.
Input
Voici les fichiers Fe.inp / Fe.2.inp / Fe.3.inp qui vont servir d’exemple :
Fe.inp
! Angs Def2-SVP autoaux
! ROHF
%output
PrintLevel Normal
end
%maxcore 4400
%pal
nprocs 24
end
%scf
MaxIter=500
moinp "gbw"
Convergence
sloppy
end
* xyz 0 5 angs
Fe 0.000000 0.000000 0.000000
N 0.000000 2.300000 0.000000
N 2.086164 0.842865 0.000000
N -2.086164 0.842865 0.000000
O 1.452323 -1.657029 0.000000
O -1.452323 -1.657029 0.000000
N 0.000000 0.000000 -2.110000
N 0.000000 0.000000 2.110000
C 0.000000 0.000000 -3.260000
C 0.000000 0.000000 3.260000
C 2.352291 2.094894 0.000000
C -2.352291 2.094894 0.000000
C 1.156329 2.932315 0.000000
C -1.156329 2.932315 0.000000
C 1.188563 4.321942 0.000000
C 0.001229 5.044671 0.000000
C -1.188563 4.321942 0.000000
N -3.080805 -0.084653 0.000000
N 3.080805 -0.084653 0.000000
C 2.660542 -1.378090 0.000000
C -2.660542 -1.378090 0.000000
H -0.023026 6.133401 0.000000
H -2.144039 4.844424 0.000000
H -3.387991 2.431413 0.000000
H -4.066778 0.124922 0.000000
H -3.389225 -2.187375 0.000000
H 2.144039 4.844424 0.000000
H 3.387991 2.431413 0.000000
H 4.044760 0.210058 0.000000
H 3.389225 -2.187375 0.000000
*Fe.2.inp
! Angs Def2-SVP autoaux #RI-NEVPT2
! MoRead
%output
PrintLevel Normal
end
%maxcore 4000
%pal
nprocs 24
end
%scf
MaxIter=500
moinp "gbw"
Convergence
sloppy
rotate
{71,80,90}
end
end
%casscf
Actorbs dorbs
maxiter=150
nel 6
norb 5
mult 5
nroots 2
end
* xyz 0 5 angs
Fe 0.000000 0.000000 0.000000
N 0.000000 2.300000 0.000000
N 2.086164 0.842865 0.000000
N -2.086164 0.842865 0.000000
O 1.452323 -1.657029 0.000000
O -1.452323 -1.657029 0.000000
N 0.000000 0.000000 -2.110000
N 0.000000 0.000000 2.110000
C 0.000000 0.000000 -3.260000
C 0.000000 0.000000 3.260000
C 2.352291 2.094894 0.000000
C -2.352291 2.094894 0.000000
C 1.156329 2.932315 0.000000
C -1.156329 2.932315 0.000000
C 1.188563 4.321942 0.000000
C 0.001229 5.044671 0.000000
C -1.188563 4.321942 0.000000
N -3.080805 -0.084653 0.000000
N 3.080805 -0.084653 0.000000
C 2.660542 -1.378090 0.000000
C -2.660542 -1.378090 0.000000
H -0.023026 6.133401 0.000000
H -2.144039 4.844424 0.000000
H -3.387991 2.431413 0.000000
H -4.066778 0.124922 0.000000
H -3.389225 -2.187375 0.000000
H 2.144039 4.844424 0.000000
H 3.387991 2.431413 0.000000
H 4.044760 0.210058 0.000000
H 3.389225 -2.187375 0.000000
*Fe.3.inp
! Angs Def2-TZVP(-f) autoaux RI-NEVPT2
! MoRead
%output
PrintLevel Normal
end
%maxcore 8000
%pal
nprocs 24
end
%scf
MaxIter=500
moinp "gbw"
Convergence
tight
end
%casscf
Actorbs dorbs
maxiter=100
nel 6
norb 5
mult 5,3
nroots 5,45
rel
dosoc true
gtensor true
printlevel 5
tprint 1e-8
end
end
* xyz 0 5 angs
Fe 0.000000 0.000000 0.000000 newgto "DKH-def2-TZVPP" end
N 0.000000 2.300000 0.000000 newgto "DKH-def2-TZVP" end
N 2.086164 0.842865 0.000000 newgto "DKH-def2-TZVP" end
N -2.086164 0.842865 0.000000 newgto "DKH-def2-TZVP" end
O 1.452323 -1.657029 0.000000 newgto "DKH-def2-TZVP" end
O -1.452323 -1.657029 0.000000 newgto "DKH-def2-TZVP" end
N 0.000000 0.000000 -2.110000 newgto "DKH-def2-TZVP" end
N 0.000000 0.000000 2.110000 newgto "DKH-def2-TZVP" end
C 0.000000 0.000000 -3.260000 newgto "DKH-def2-TZVP" end
C 0.000000 0.000000 3.260000 newgto "DKH-def2-TZVP" end
C 2.352291 2.094894 0.000000
C -2.352291 2.094894 0.000000
C 1.156329 2.932315 0.000000
C -1.156329 2.932315 0.000000
C 1.188563 4.321942 0.000000
C 0.001229 5.044671 0.000000
C -1.188563 4.321942 0.000000
N -3.080805 -0.084653 0.000000
N 3.080805 -0.084653 0.000000
C 2.660542 -1.378090 0.000000
C -2.660542 -1.378090 0.000000
H -0.023026 6.133401 0.000000
H -2.144039 4.844424 0.000000
H -3.387991 2.431413 0.000000
H -4.066778 0.124922 0.000000
H -3.389225 -2.187375 0.000000
H 2.144039 4.844424 0.000000
H 3.387991 2.431413 0.000000
H 4.044760 0.210058 0.000000
H 3.389225 -2.187375 0.000000
*N’oubliez pas de changer la valeur de nprocs dans le/les inputs en fonction du nombre de coeurs utilisés !
Script SLURM
Pour calculer les input précédents sur Zen 2 avec ioperso :
#!/bin/bash
#SBATCH -J orca5-zen2
#SBATCH -N 1
#SBATCH -n 24
#SBATCH --ntasks-per-node=24
#SBATCH --ntasks-per-core=1
#SBATCH --hint=nomultithread
#SBATCH --mem=64000
#SBATCH -p zen2
#SBATCH --gres=ioperso
# orca/openmpi/$ORCA loading
module load orca/5.0.0
# some variables
NAME=Fe
ICI=$PWD
LIST_MPI=${NAME}.nodes
# copy input in TMPDIR
cp $NAME.*inp $TMPDIR
cd $TMPDIR
# calculate if multiple files
if((1))
then
CALC=$NAME
$ORCA $CALC.inp > $ICI/$CALC.out
cp $CALC.gbw $ICI/$CALC.gbw
cp $CALC.gbw gbw
fi
#
if((1))
then
CALC=$NAME.2
$ORCA $CALC.inp > $ICI/$CALC.out
cp $CALC.gbw $ICI/$CALC.gbw
cp $CALC.gbw gbw
fi
#
CALC=$NAME.3
$ORCA $CALC.inp > $ICI/$CALC.out
cp $CALC.gbw $ICI/$CALC.gbw
cp $CALC.NEVPT2_DTensor_HEFF_rotated.xyz $ICI
cp $CALC.gbw gbw