<div dir="auto"><div>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.</div><div dir="auto"><br></div><div dir="auto">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.<br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi<br><a href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a></div><br><div class="gmail_quote" dir="auto"><div dir="ltr" class="gmail_attr">On Wed, Sep 8, 2021, 19:08 venky ch <<a href="mailto:chvenkateshphy@gmail.com">chvenkateshphy@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Dear wien2k users,</div><div><br></div><div>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.</div><div>=========</div><div>module swap PrgEnv-cray PrgEnv-intel/6.0.9<br>module unload cray-libsci<br>module load intel/19.0.5.281<br>module load cray-mpich/7.7.10<br></div><div>==========</div><div><br></div><div>In order to the non spin polarized calculations, I have used "<b>aprun -j 1 -n 96 run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001</b>". This leads to error as given below (may be unable to locate the path for "x lapw0" at service nodes). <br></div><div><br></div><div>==========</div><div>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>mv: cannot stat '.tmp': No such file or directory<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>mv: cannot stat '.tmp': No such file or directory<br>mv: cannot stat '.tmp': No such file or directory<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>grep: *scf1*: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: *scf1*: No such file or directory<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>grep: lapw2*.error: No such file or directory<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>grep: lapw2*.error: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>grep: *scf1*: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br>grep: lapw2*.error: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>/var//opt/cray/alps/spool/1044125/x: Command not found.<br></div><div>=================</div><div><br></div><div>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.</div><div><br></div><div><br></div><div>On the other side, I have also run the calculations using "<b>run_lapw -p -NI -i 400 -ec 0.00001 -cc 0.0001</b>" 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.</div><div><br></div><div>=======</div><div>aprun: Bad value (achinefile) for option -m<br></div><div>aprun: Exiting due to errors. Application aborted<br>[1] Exit 1 aprun -n 96 -machinefile .machine0 /home/proj/21/isuch/soft/cray/wien2k_2/lapw0_mpi lapw0.def >> .time00<br>cat: No match.<br>grep: *scf1*: No such file or directory<br>grep: lapw2*.error: No such file or directory<br>===============</div><div><br></div><div>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. </div><div><br></div><div><br></div><div>thanks in advance</div><div><br></div>with best regards,<div><br clear="all"><div><div dir="ltr" data-smartmail="gmail_signature"><div dir="ltr">Venkatesh<div>Postdoctoral Fellow, </div><div>Department of Instrumentation and Applied Physics </div><div>IISc Bangalore, India</div></div></div></div></div></div>
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