[Wien] siteconfig Wien2k 12.1

[Zhu, Jianxin]

Dear Peter and Gavin,

There are many lines (I copy/paste them below) in siteconfig_lapw having
the similar issue as to vec2old_lapw, for example, lapwdmpara_lapw,
opticpara_lapw etc.
Should we fix all of them?   I don't see the line associated with
hfpara_lapw.

I did choose "n" for the shared memory in the parallel setup, as shown in
the parallel_option file

setenv USE_REMOTE 1
setenv MPI_REMOTE 1
setenv WIEN_GRANULARITY 1


So far, I haven't encountered the problem

remotecp: Undefined variable

In which situation will the above problem appear?

As for when the changes to the updated script files will be effective, if
we have already installed the program, I suspect that just redo the
symbolic link will do the trick.

Thanks, 

Jianxin



---- Excerpts from siteconfig_lapw ----
...
echo -n "     Remote shell (default is $remote) = "
set input = ($<)
if !("$input" == "") then
    cd $bin
    echo "     Changing lapw1para"
    sed -e "s/set remote .*"'$'"/set remote = $input/" <lapw1para_lapw >tmp
    mv tmp lapw1para_lapw
    echo "     Changing lapwsopara"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <lapwsopara_lapw >tmp
    mv tmp lapwsopara_lapw
    echo "     Changing lapw2para"
    sed -e "s/set remote .*"'$'"/set remote = $input/" <lapw2para_lapw >tmp
    mv tmp lapw2para_lapw
    echo "     Changing lapwdmpara"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <lapwdmpara_lapw >tmp
    mv tmp lapwdmpara_lapw
    echo "     Changing opticpara"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <opticpara_lapw >tmp
    mv tmp opticpara_lapw
    echo "     Changing irreppara"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <irreppara_lapw >tmp
    mv tmp irreppara_lapw
    echo "     Changing qtlpara"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <qtlpara_lapw >tmp
    mv tmp qtlpara_lapw
    echo "     Changing runafm"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <runafm_lapw >tmp
    mv tmp runafm_lapw
    echo "     Changing vec2old"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <vec2old_lapw >tmp
    mv tmp vec2old_lapw
    echo "     Changing testpara"
    sed -e "s/set remote.*"'$'"/set remote = $input/" <testpara_lapw >tmp
    mv tmp testpara_lapw
#
    chmod +x lapw1para_lapw
    chmod +x lapw2para_lapw
    chmod +x lapwsopara_lapw
    chmod +x lapwdmpara_lapw
    chmod +x opticpara_lapw
    chmod +x irreppara_lapw
    chmod +x qtlpara_lapw
    chmod +x runafm_lapw
    chmod +x vec2old_lapw
    chmod +x testpara_lapw
    echo ""
    echo "     Done."

    wait
endif
...





Thanks, 

Jianxin








-----Original Message-----
From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Date: Thu, 27 Sep 2012 15:48:09 +0200
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Subject: Re: [Wien] siteconfig Wien2k 12.1

>Thanks for the mail. I can confirm the problem.
>
>i) It happens only for "shared memory" parallel configuration.
>ii) It happens not only for vec2old_lapw, but also for hfpara_lapw !!!!
>
>If you check siteconfig, a proper "fix" was already present for
>lapw1para and lapw2para:
>
>sed -e "s/set remote .*"'$'"/set remote = $input/" <lapw1para_lapw >tmp
>
>i.e. inserting a blank after the word "remote".
>
>So one should change two lines in siteconfig_lapw like:
>
>   sed -e "s/set remote .*"'$'"/set remote = $input/" <hfpara_lapw >tmp
>..
>   sed -e "s/set remote .*"'$'"/set remote = $input/" <vec2old_lapw >tmp
>
>And as you mentioned, this helps only if you modify siteconfig_lapw
>BEFORE you run it the first time !
>
>Thus in order to "fix" an existing "shared memory parallel" installation
>
>make sure you add a line:
>
>set remotecp =           to vec2old_lapw  and in hfpara_lapw you need:
>
>...
>  if ($mpiremote == 1) then
>        set remotemachine = `head -1 .machine$mach[$loop]`
>        ($remote $remotemachine "cd $PWD;$t $ttt $vector_split;rm -f
>.lock_$lockfile[$p]") >>.timehf_$loop &
>        else
>  ...
>
>
>
>
>
>Am 27.09.2012 08:34, schrieb Gavin Abo:
>> Dear Prof. Blaha,
>>
>> Wien2k 12.1 users might encounter the error:
>>
>> remotecp: Undefined variable
>>
>> When n is chosen for shared memory in the parallel setup, the
>> siteconfig_lapw script changes "set remotecp" to "set remote" in the
>> vec2old_lapw script.
>>
>> Can you please check if changing
>>
>> sed -e "s/set remote.*"'$'"/set remote = $input/" <vec2old_lapw >tmp
>>
>> to
>>
>> sed -e "s/set remote =.*"'$'"/set remote = $input/" <vec2old_lapw >tmp
>>
>> is the appropriate fix (i.e., adding the " =" after "set remote")?
>>
>> It is noted that the vec2old_lapw script after expanding the source
>> files, but before running ./siteconfig, must be used for the above
>> change to work.
>>
>> Thanks,
>>
>> Gavin
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>
>-- 
>Peter Blaha
>Inst.Materials Chemistry
>TU Vienna
>Getreidemarkt 9
>A-1060 Vienna
>Austria
>+43-1-5880115671
>_______________________________________________
>Wien mailing list
>Wien at zeus.theochem.tuwien.ac.at
>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien