[Wien] running wien2k using aprun command at Cray XC40

[Laurence Marks]

N.b., you probably need something like
aprun -j 1 -n 96  Myjob.sh

Where the file Myjob.sh has something like (edited)
echo Hello Venky
export PATH=$WIENROOT:$PATH
which lapw0
cd MyDir
cp Mymachines .machines
x lapw0 -p
run_lapw -p

N.B., if you need 400 iterations something is wrong!

_____
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu

On Thu, Sep 9, 2021, 03:00 Laurence Marks <laurence.marks at gmail.com> wrote:

> You need to recognize that aprun is a command that (probably) special to
> Cray, not general Linux. Therefore you should ask advice from a more
> experienced user or sysadmin on your Cray system.
>
> From a brief look at documentation on aprun (did you read it?), it seems
> that aprun allocates resources and sets up a job. Probably it does not
> setup your PATH & other variables, including the .machines file. You
> probably need a script to set these up similar to those for qsub in the
> Wien2k examples. However, beyond this I cannot go as I do not have/use a
> Cray.
>
> _____
> Professor Laurence Marks
> "Research is to see what everybody else has seen, and to think what nobody
> else has thought", Albert Szent-Györgyi
> www.numis.northwestern.edu
>
> On Wed, Sep 8, 2021, 19:08 venky ch <chvenkateshphy at gmail.com> wrote:
>
>> 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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