[Wien] running wien2k using aprun command at Cray XC40

[venky ch]

Dear wien2k users,

I would like to know how to run the wien2k_21.1 on the Cray XC40 system. I
have installed wien2k successfully using the modules available at cray as
given below.
=========
module swap PrgEnv-cray PrgEnv-intel/6.0.9
module unload cray-libsci
module load intel/19.0.5.281
module load cray-mpich/7.7.10
==========

In order to the non spin polarized calculations, I have used "*aprun -j 1
-n 96 run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001*". This leads to error
as given below (may be unable to locate the path for "x lapw0" at service
nodes).

==========
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
mv: cannot stat '.tmp': No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
mv: cannot stat '.tmp': No such file or directory
mv: cannot stat '.tmp': No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: lapw2*.error: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
/var//opt/cray/alps/spool/1044125/x: Command not found.
=================

Later, I have used "which x >> output.dat" after the wien2k execution
command and this gives to proper path
(/home/proj/21/isuch/soft/cray/wien2k_2/x) in the output.dat file. So, I
don't know the reason why the service nodes don't find the "x" path while
running the wien2k executable at service nodes.


On the other side, I have also run the calculations using "*run_lapw -p -NI
-i 400 -ec 0.00001 -cc 0.0001*" option, But here, although it seems to
detect the correct path for "x lapw0", later it has been stopped giving
raise to the error as given below.

=======
aprun: Bad value (achinefile) for option -m
aprun: Exiting due to errors. Application aborted
[1]    Exit 1                        aprun -n 96 -machinefile .machine0
/home/proj/21/isuch/soft/cray/wien2k_2/lapw0_mpi lapw0.def >> .time00
cat: No match.
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
===============

In this case, it seems that wien2k can detect the "x lapw0" path. But, I
don't know the reason why this stops. Therefore, kindly help me out to find
out how to give a correct executable command on the Cray  XC40 system to
run the parallel calculations without error.


thanks in advance

with best regards,

Venkatesh
Postdoctoral Fellow,
Department of Instrumentation and Applied Physics
IISc Bangalore, India
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