[Wien] running wien2k using aprun command at Cray XC40

[Laurence Marks]

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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