You might have a look at the "WIEN2k-notes of the University of Texas" document (slide 7) at:

http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html

The line:

echo -n 'lapw0:' > .machines

It looks like that writes to the .machines file:

lapw0:

However, you need to have it write the "machine names" after it. So something like:

lapw0:gamma:2 delta:2 epsilon:4

However, you are having it write:

lapw0:granularity:1

Thus, the error about it not being able to find and connect to a hostname called "granularity".

On 9/8/2017 2:41 AM, Subrata Jana wrote:
Hi Gavin Abo,
It looks I am facing the same problem.

##############################

#!/bin/bash
#PBS -N wien2k
#PBS -o out.log
#PBS -j oe
#PBS -l nodes=1:ppn=1

# Load Intel environment
source /apps/intel_2016_u2/compilers_and_libraries_2016.2.181/linux/bin/compilervars.sh intel64
export OMP_NUM_THREADS=1
cd /home/sjana/WIEN2k/PBE/C_pbe
rm -f .machines

#source /apps/intel_2016_u2/compilers_and_libraries_2016.2.181/linux/bin/compilervars.sh intel64

cd /home/sjana/WIEN2k/PBE/C_pbe
rm -f .machines
echo '#' > .machines
echo -n 'lapw0:' > .machines
echo 'granularity:1' >>.machines
#awk '{print "1:"$1":1"}' $PBS_NODEFILE >>.machines
awk '{print "1:"$1":1"}' "$PBS_NODEFILE" >>.machines
echo 'extrafine:1' >>.machines
#/home/sjana/WIEN2k_14.2/run_lapw -p -i 40 -ec .0001 -I
run_lapw -p -i 40 -ec .0001 -I
#############################################

My .machines file looks like


lapw0:granularity:1
1:r8n3:1
extrafine:1


out.log

ssh: Could not resolve hostname granularity: Name or service not known^M

>   stop error

Regards,
S. Jana
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