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 = $input/" <testpara_lapw >tmp mv tmp testpara_lapw # chmod +x lapw1para_lapw chmod +x lapw2para_lapw chmod +x lapwsopara_lapw chmod +x lapwdmpara_lapw chmod +x opticpara_lapw chmod +x irreppara_lapw chmod +x qtlpara_lapw chmod +x runafm_lapw chmod +x vec2old_lapw chmod +x testpara_lapw echo "" echo " Done." wait endif ... Thanks, Jianxin -----Original Message----- From: Peter Blaha <pbl...@theochem.tuwien.ac.at> Reply-To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> List-Post: wien@zeus.theochem.tuwien.ac.at Date: Thu, 27 Sep 2012 15:48:09 +0200 To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] siteconfig Wien2k 12.1 >Thanks for the mail. I can confirm the problem. > >i) It happens only for "shared memory" parallel configuration. >ii) It happens not only for vec2old_lapw, but also for hfpara_lapw !!!! > >If you check siteconfig, a proper "fix" was already present for >lapw1para and lapw2para: > >sed -e "s/set remote .*"'$'"/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