Dear all
I am trying to QE to deal with several files on the parallelization system, I
have already succeed in testing a single file.
This is my Si.scf.in file
&CONTROL
calculation='scf',
restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
&SYSTEM
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=60.0,
ecutrho=720.0,
/
&ELECTRONS
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
4 4 4 1 1 1
and this is the file I sbatch
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 64
source /public3/soft/modules/module.sh
module load mpi/intel/17.0.7-thc
export PATH=/public3/home/scg9084/wzy/qe-6.6/qe6.6-install/bin:$PATH
srun -n 64 pw.x -nd 1 < Si.scf.in >Si.scf.out
the program succeed
However,when I try to chsnge ecutwfc into 4 8 12 16 and so on, I write another
file
#!/bin/bash
#SBATCH -p amd_512
#SBATCH -N 1
#SBATCH -n 64
source /public3/soft/modules/module.sh
module load mpi/intel/17.0.7-thc
export PATH=/public3/home/scg9084/wzy/qe-6.6/qe6.6-install/bin:$PATH
name='Si.ecut'
n-9;s=1;
for ecut in 4 8 12 16 20 24; do
cat > $name.$ecut.in << EDF
&CONTROL
calculation='scf',
restart_mode='from_scratch',
prefix='si',
pseudo_dir='./'
outdir='../tmp/',
/
&SYSTEM
ibrav=2,
celldm(1)=10.2625,
nat=2,
ntyp=1,
ecutwfc=${ecut},
ecutrho=720.0,
/
&ELECTRONS
mixing_beta=0.7,
conv_thr=1d-8
/
ATOMIC_SPECIES
Si 28.0855 Si.pbe-n-rrkjus_psl.1.0.0.UPF
ATOMIC_POSITIONS alat
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS automatic
${n} ${n} ${n} ${s} ${s} ${s}
EDF
srun -n 64 pw.x -nd 1 <$name.$ecut.in>$name.$ecut.out
awk '/\!/ {E=$5} $1=="PWSCF" {printf"%4d %s %s\n",'$ecut',E,$3}' \
$name.$ecut.out >> calc-ecut.dat
done
but the program break down this time, and it showa error
sbatch: error: Batch script contains DOS line breaks (\r\n)
sbatch: error: instead of expected UNIX line breaks (\n).
what should I do to sbatch different ecutwfc?
Could you please help me?
Your since
Zongyi Wang
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