[Wien] running wien2k using aprun command at Cray XC40

[venky ch]

Dear Prof.Marks,

The Cray admin here also doesn't know how to run the wien2k on the Cray
system. I had also run the wien2k job as you suggested after generating a
.machines file at the service nodes in the same job.

the command used here is "aprun -j 1 -n 96 wien_run.sh" . I think things
became tougher than earlier.  Please find the attached error files. In the
error file each line of error repeats 96 times. This means 96 similar
(serial) jobs are assigned to the 96 cores.


====== wien_run.sh ==
#!/bin/bash


export PATH=$WIENROOT:$PATH

which lapw0 >> output.dat
x lapw0 -p
run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001

===================== error file ========

/dev/stdout: Permission denied.
/dev/stdout: Permission denied.
/dev/stdout: Permission denied.
.
.
.
.
.
/dev/stdout: Permission denied. (96 lines)
/var/tmp/pbs.181442.sdb/sh.2nRyZ4: No such file or directory.
/var/tmp/pbs.181442.sdb/sh.Co8pS7: No such file or directory.
/var/tmp/pbs.181442.sdb/sh.ui6kj1: No such file or directory.
.
.
.
.
.
mv: cannot stat '.tmp': No such file or directory
.
.
.
grep: *scf1*: No such file or directory
.
.
.
grep: lapw2*.error: No such file or directory
.
.
.
mv: cannot move '.tmp' to 'test7.dayfile': No such file or directory
/dev/stdout: No such file or directory.
.
.
.
.===========

==========test7.dayfile ====


>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

>   stop error

============

Please someone help me to run the wien2k on the Cray system.

thank you

with best regards.
Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
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