#pyxaid

[elkandro]

Hi, I have syntax error when I run the PYXAID code. Could you please help me to figure out what is going on?!
I have copy my job file and error message below:
Thanks
######### syntax error is ################
and the syntax error is follwing:

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine pw_export (1):
reading inputpp namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 stopping ...

application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
File "", line 7
params["start_indx"]=
^
SyntaxError: invalid syntax

######## job file###########
#!/bin/bash
#SBATCH -n 56
#SBATCH -J espresso-test
#SBATCH -t 24:00:00

echo "SLURM_JOBID="$SLURM_JOBID
echo "SLURM_JOB_NODELIST="$SLURM_JOB_NODELIST
echo "SLURM_NNODES="$SLURM_NNODES
echo "SLURMTMPDIR="$SLURMTMPDIR
echo "working directory="$SLURM_SUBMIT_DIR

NPROCS=srun --nodes=${SLURM_NNODES} bash -c 'hostname' |wc -l
echo NPROCS=$NPROCS

module load optinit
module load QuantumEspresso/gnu/6.1
module load pyxaid/gnu/1.0

Setup all manual parameters here

Must be ABSOLUTE paths

NP=28
exe_qespresso= /opt/COST/QuantumEspresso/6.1/gnu/bin/pw.x
exe_export= /opt/COST/QuantumEspresso/6.1/gnu/bin/pw_export.x
exe_convert=/opt/COST/QuantumEspresso/6.1/gnu/bin/iotk
res=/home/eali/Projects/QE_C60/PYXAID/step2/res

These will be assigned automatically, leave them as they are

param1=
param2=

This is invocation of the scripts which will further handle NA-MD calclculations

on the NAC calculation step

python -c "from PYXAID import *
params = { }
params["NP"]=$NP
params["EXE"]="$exe_qespresso"
params["EXE_EXPORT"]="$exe_export"
params["EXE_CONVERT"] = "$exe_convert"
params["start_indx"]=$param1
params["stop_indx"]=$param2
params["wd"]="wd_test"
params["rd"]="$res"
params["minband"]=4
params["nocc"]=6
params["maxband"]=10
params["nac_method"]=0
params["wfc_preprocess"]="complete"
params["do_complete"]=1
params["prefix0"]="x0.scf"
params["prefix1"]="x1.scf"
params["compute_Hprime"]=0
print params
runMD1.runMD(params)
"
#############################