<DIV>Dear Lorenzo</DIV>
<DIV>I now use 16 CPUs(2 nodes)&nbsp;to run the task ,the job runs but very slower than use 4 CPUs in my personal computer ,I use top to look CPU information,it as following:</DIV>
<DIV>&nbsp;</DIV>
<DIV>Tasks: 176 total,&nbsp;&nbsp; 1 running, 175 sleeping,&nbsp;&nbsp; 0 stopped,&nbsp;&nbsp; 0 zombie<BR>Cpu0&nbsp; :&nbsp; 0.4%us,&nbsp; 0.4%sy,&nbsp; 0.0%ni, 99.3%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu1&nbsp; :&nbsp; 0.0%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni,100.0%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu2&nbsp; :&nbsp; 0.0%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni,100.0%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu3&nbsp; :&nbsp; 0.0%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni,100.0%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu4&nbsp; :&nbsp; 0.0%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni,100.0%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu5&nbsp; :&nbsp; 0.0%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni,100.0%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu6&nbsp; :&nbsp; 0.7%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni, 99.3%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Cpu7&nbsp; :&nbsp; 0.0%us,&nbsp; 0.0%sy,&nbsp; 0.0%ni,100.0%id,&nbsp; 0.0%wa,&nbsp; 0.0%hi,&nbsp; 0.0%si,&nbsp; 0.0%st<BR>Mem:&nbsp;&nbsp; 8048812k total,&nbsp; 5537848k used,&nbsp; 2510964k free,&nbsp;&nbsp; 315448k buffers<BR>Swap:&nbsp; 4192956k total,&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0k used,&nbsp; 4192956k free,&nbsp; 5022856k cached</DIV>
<DIV><BR>Why only display 8 CPUs information and the usage of CPU is so small ? </DIV>
<DIV>&nbsp;</DIV>
<DIV>Best regards</DIV>
<DIV>Q.J.Wang</DIV>
<DIV>XiangTan University<BR><BR></DIV>
<DIV></DIV><BR><PRE>在2009-09-07&nbsp;02:05:35，pw_forum-request@pwscf.org&nbsp;写道：
&gt;Send&nbsp;Pw_forum&nbsp;mailing&nbsp;list&nbsp;submissions&nbsp;to
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&gt;or,&nbsp;via&nbsp;email,&nbsp;send&nbsp;a&nbsp;message&nbsp;with&nbsp;subject&nbsp;or&nbsp;body&nbsp;'help'&nbsp;to
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&gt;        pw_forum-owner@pwscf.org
&gt;
&gt;When&nbsp;replying,&nbsp;please&nbsp;edit&nbsp;your&nbsp;Subject&nbsp;line&nbsp;so&nbsp;it&nbsp;is&nbsp;more&nbsp;specific
&gt;than&nbsp;"Re:&nbsp;Contents&nbsp;of&nbsp;Pw_forum&nbsp;digest..."
&gt;
&gt;
&gt;Today's&nbsp;Topics:
&gt;
&gt;&nbsp;&nbsp;&nbsp;1.&nbsp;Re:&nbsp;pw.x&nbsp;running&nbsp;but&nbsp;nothing&nbsp;happens&nbsp;(Bipul&nbsp;Rakshit)
&gt;&nbsp;&nbsp;&nbsp;2.&nbsp;pseudo&nbsp;potential&nbsp;(Mansoureh&nbsp;Pashangpour)
&gt;&nbsp;&nbsp;&nbsp;3.&nbsp;Re:&nbsp;error&nbsp;loading&nbsp;shared&nbsp;libraries&nbsp;on&nbsp;parallel&nbsp;execution
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;(Paolo&nbsp;Giannozzi)
&gt;&nbsp;&nbsp;&nbsp;4.&nbsp;Re:&nbsp;pw.x&nbsp;running&nbsp;but&nbsp;nothing&nbsp;happens&nbsp;(Lorenzo&nbsp;Paulatto)
&gt;&nbsp;&nbsp;&nbsp;5.&nbsp;Re:&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;27,&nbsp;Issue&nbsp;23&nbsp;(sreekar&nbsp;guddeti)
&gt;
&gt;
&gt;----------------------------------------------------------------------
&gt;
&gt;Message:&nbsp;1
&gt;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;08:03:29&nbsp;+0100
&gt;From:&nbsp;Bipul&nbsp;Rakshit&nbsp;&lt;bipulrr@gmail.com&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;pw.x&nbsp;running&nbsp;but&nbsp;nothing&nbsp;happens
&gt;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:
&gt;        &lt;3a749910909060003k38e7f62fn4aa040900b71b42c@mail.gmail.com&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="gb2312"
&gt;
&gt;Dear&nbsp;Wangqj,
&gt;The&nbsp;same&nbsp;thing&nbsp;happens&nbsp;to&nbsp;me.
&gt;since&nbsp;you&nbsp;are&nbsp;using&nbsp;large&nbsp;no.&nbsp;of&nbsp;wfc,&nbsp;although&nbsp;it&nbsp;shows&nbsp;the&nbsp;job&nbsp;is&nbsp;running
&gt;in&nbsp;8&nbsp;procs,&nbsp;but&nbsp;sometimes&nbsp;if&nbsp;the&nbsp;installation&nbsp;is&nbsp;not&nbsp;proper,&nbsp;it&nbsp;is&nbsp;running
&gt;in&nbsp;1&nbsp;procs&nbsp;only.
&gt;
&gt;So&nbsp;better&nbsp;you&nbsp;check&nbsp;the&nbsp;parallel&nbsp;installation&nbsp;using&nbsp;a&nbsp;small&nbsp;job,&nbsp;with
&gt;different&nbsp;no.&nbsp;of&nbsp;procs&nbsp;and&nbsp;see&nbsp;whether&nbsp;its&nbsp;taking&nbsp;lesser&nbsp;time&nbsp;as&nbsp;&nbsp;no.&nbsp;of
&gt;procs&nbsp;increases&nbsp;or&nbsp;not?
&gt;
&gt;cheers
&gt;
&gt;2009/9/6&nbsp;wangqj1&nbsp;&lt;wangqj1@126.com&gt;
&gt;
&gt;&gt;
&gt;&gt;&nbsp;Dear&nbsp;pwscf&nbsp;users
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;When&nbsp;I&nbsp;run&nbsp;vc-relax&nbsp;on&nbsp;the&nbsp;computing&nbsp;cluster&nbsp;use&nbsp;one&nbsp;node&nbsp;which&nbsp;has&nbsp;8
&gt;&gt;&nbsp;CPUs.
&gt;&gt;&nbsp;The&nbsp;output&nbsp;file&nbsp;is&nbsp;as&nbsp;following:
&gt;&gt;
&gt;&gt;&nbsp;Program&nbsp;PWSCF&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;v.4.0.1&nbsp;&nbsp;starts&nbsp;...
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Today&nbsp;is&nbsp;&nbsp;6Sep2009&nbsp;at&nbsp;&nbsp;7:49:30
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Parallel&nbsp;version&nbsp;(MPI)
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Number&nbsp;of&nbsp;processors&nbsp;in&nbsp;use:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;8
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;R&nbsp;&amp;&nbsp;G&nbsp;space&nbsp;division:&nbsp;&nbsp;proc/pool&nbsp;=&nbsp;&nbsp;&nbsp;&nbsp;8
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;For&nbsp;Norm-Conserving&nbsp;or&nbsp;Ultrasoft&nbsp;(Vanderbilt)&nbsp;Pseudopotentials&nbsp;or&nbsp;PAW
&gt;&gt;&nbsp;.....................................................................
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Initial&nbsp;potential&nbsp;from&nbsp;superposition&nbsp;of&nbsp;free&nbsp;atoms
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;starting&nbsp;charge&nbsp;&nbsp;435.99565,&nbsp;renormalised&nbsp;to&nbsp;&nbsp;436.00000
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Starting&nbsp;wfc&nbsp;are&nbsp;&nbsp;254&nbsp;atomic&nbsp;+&nbsp;&nbsp;&nbsp;&nbsp;8&nbsp;random&nbsp;wfc
&gt;&gt;
&gt;&gt;&nbsp;After&nbsp;one&nbsp;day&nbsp;,it&nbsp;still&nbsp;like&nbsp;this&nbsp;and&nbsp;no&nbsp;iteration&nbsp;has&nbsp;completed&nbsp;,there&nbsp;is
&gt;&gt;&nbsp;also&nbsp;no&nbsp;error&nbsp;was&nbsp;turn&nbsp;up&nbsp;.There&nbsp;is&nbsp;no&nbsp;error&nbsp;in&nbsp;the&nbsp;input&nbsp;file&nbsp;because&nbsp;I
&gt;&gt;&nbsp;have&nbsp;test&nbsp;it&nbsp;on&nbsp;anthoer&nbsp;computer&nbsp;which&nbsp;has&nbsp;4&nbsp;CPUs&nbsp;and&nbsp;it&nbsp;runs&nbsp;well&nbsp;.
&gt;&gt;&nbsp;I&nbsp;can't&nbsp;find&nbsp;the&nbsp;reason&nbsp;about&nbsp;this&nbsp;,any&nbsp;help&nbsp;will&nbsp;be&nbsp;appreciated&nbsp;.
&gt;&gt;&nbsp;Best&nbsp;Regards
&gt;&gt;&nbsp;Q.J.Wang
&gt;&gt;&nbsp;XiangTan&nbsp;University
&gt;&gt;
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;------------------------------
&gt;&gt;&nbsp;???????????,www.yeah.net&nbsp;&lt;http://www.yeah.net/?from=footer&gt;
&gt;&gt;&nbsp;_______________________________________________
&gt;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list
&gt;&gt;&nbsp;Pw_forum@pwscf.org
&gt;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum
&gt;&gt;
&gt;&gt;
&gt;
&gt;
&gt;--&nbsp;
&gt;Dr.&nbsp;Bipul&nbsp;Rakshit
&gt;Research&nbsp;Associate,
&gt;S&nbsp;N&nbsp;Bose&nbsp;Centre&nbsp;for&nbsp;Basic&nbsp;Sciences,
&gt;Salt&nbsp;Lake,
&gt;Kolkata&nbsp;700&nbsp;098
&gt;India
&gt;--------------&nbsp;next&nbsp;part&nbsp;--------------
&gt;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...
&gt;URL:&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20090906/197c5bd6/attachment-0001.htm&nbsp;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;2
&gt;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;11:25:06&nbsp;+0330
&gt;From:&nbsp;Mansoureh&nbsp;Pashangpour&nbsp;&lt;mansourehp@gmail.com&gt;
&gt;Subject:&nbsp;[Pw_forum]&nbsp;pseudo&nbsp;potential
&gt;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:
&gt;        &lt;cbe1626b0909060055o66690789yc0ae02efdfa5391e@mail.gmail.com&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"
&gt;
&gt;Dear&nbsp;all
&gt;how&nbsp;can&nbsp;I&nbsp;&nbsp;plot&nbsp;these&nbsp;pseudo&nbsp;potentials?&nbsp;how&nbsp;can&nbsp;I&nbsp;discribe&nbsp;the&nbsp;properties
&gt;of&nbsp;pseudo&nbsp;potentials?
&gt;
&gt;*Fe.pbe-nd-rrkjus.UPF*&lt;http://www.pwscf.org/pseudo/1.3/UPF/Fe.pbe-nd-rrkjus.UPF&gt;
&gt;&nbsp;(
&gt;*details*&lt;http://www.pwscf.org/pseudo/upfdetails.php?upf=Fe.pbe-nd-rrkjus.UPF&gt;)
&gt;
&gt;
&gt;        &nbsp;Perdew-Burke-Ernzerhof&nbsp;(PBE)&nbsp;exch-corr
&gt;        &nbsp;nonlinear&nbsp;core-correction
&gt;        &nbsp;semicore&nbsp;state&nbsp;d&nbsp;in&nbsp;valence
&gt;        &nbsp;Rabe&nbsp;Rappe&nbsp;Kaxiras&nbsp;Joannopoulos&nbsp;(ultrasoft)
&gt;
&gt;and
&gt;
&gt;*H.pbe-rrkjus.UPF*&nbsp;&lt;http://www.pwscf.org/pseudo/1.3/UPF/H.pbe-rrkjus.UPF&gt;
&gt;(*details*&nbsp;&lt;http://www.pwscf.org/pseudo/upfdetails.php?upf=H.pbe-rrkjus.UPF&gt;)
&gt;
&gt;
&gt;        &nbsp;Perdew-Burke-Ernzerhof&nbsp;(PBE)&nbsp;exch-corr
&gt;        &nbsp;Rabe&nbsp;Rappe&nbsp;Kaxiras&nbsp;Joannopoulos&nbsp;(ultrasoft)
&gt;
&gt;
&gt;and
&gt;
&gt;*O.pbe-rrkjus.UPF*
&gt;&lt;http://www.pwscf.org/pseudo/1.3/UPF/O.pbe-rrkjus.UPF&gt;&nbsp;&nbsp;&nbsp;(*details*
&gt;&lt;http://www.pwscf.org/pseudo/upfdetails.php?upf=O.pbe-rrkjus.UPF&gt;)
&gt;
&gt;        &nbsp;Perdew-Burke-Ernzerhof&nbsp;(PBE)&nbsp;exch-corr
&gt;        &nbsp;Rabe&nbsp;Rappe&nbsp;Kaxiras&nbsp;Joannopoulos&nbsp;(ultrasoft)
&gt;
&gt;
&gt;Thanks
&gt;Mansoureh&nbsp;Pashangpour
&gt;Ph.D&nbsp;student
&gt;Islami&nbsp;Azad&nbsp;university
&gt;science&nbsp;&amp;&nbsp;reaserch&nbsp;branch
&gt;Tehran,&nbsp;IRAN
&gt;--------------&nbsp;next&nbsp;part&nbsp;--------------
&gt;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...
&gt;URL:&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20090906/3efcd6f0/attachment-0001.htm&nbsp;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;3
&gt;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;10:24:48&nbsp;+0200
&gt;From:&nbsp;Paolo&nbsp;Giannozzi&nbsp;&lt;giannozz@democritos.it&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;error&nbsp;loading&nbsp;shared&nbsp;libraries&nbsp;on&nbsp;parallel
&gt;        execution
&gt;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:&nbsp;&lt;E6918F77-0C97-4F26-9F7E-BE790E9EFC6B@democritos.it&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset=US-ASCII;&nbsp;format=flowed
&gt;
&gt;
&gt;On&nbsp;Sep&nbsp;6,&nbsp;2009,&nbsp;at&nbsp;1:20&nbsp;,&nbsp;sreekar&nbsp;guddeti&nbsp;wrote:
&gt;
&gt;&gt;&nbsp;plz&nbsp;suggest&nbsp;solutions&nbsp;which&nbsp;donot&nbsp;require&nbsp;root&nbsp;permissions&nbsp;,
&gt;&gt;&nbsp;as&nbsp;i&nbsp;dont&nbsp;have
&gt;
&gt;somebody&nbsp;must&nbsp;have&nbsp;it.&nbsp;Report&nbsp;the&nbsp;problem&nbsp;and&nbsp;the
&gt;solution&nbsp;&nbsp;(i.e.&nbsp;install&nbsp;gfortran&nbsp;on&nbsp;ALL&nbsp;processors)&nbsp;to
&gt;whoever&nbsp;has&nbsp;root&nbsp;access.&nbsp;As&nbsp;an&nbsp;alternative,&nbsp;try&nbsp;static
&gt;link&nbsp;(add&nbsp;-static&nbsp;to&nbsp;LDFLAGS&nbsp;in&nbsp;make.sys).
&gt;---
&gt;Paolo&nbsp;Giannozzi,&nbsp;Dept&nbsp;of&nbsp;Physics,&nbsp;University&nbsp;of&nbsp;Udine
&gt;via&nbsp;delle&nbsp;Scienze&nbsp;208,&nbsp;33100&nbsp;Udine,&nbsp;Italy
&gt;Phone&nbsp;+39-0432-558216,&nbsp;fax&nbsp;+39-0432-558222
&gt;
&gt;
&gt;
&gt;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;4
&gt;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;12:20:40&nbsp;+0200&nbsp;(CEST)
&gt;From:&nbsp;"Lorenzo&nbsp;Paulatto"&nbsp;&lt;paulatto@sissa.it&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;pw.x&nbsp;running&nbsp;but&nbsp;nothing&nbsp;happens
&gt;To:&nbsp;"PWSCF&nbsp;Forum"&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;Message-ID:&nbsp;&lt;46134.78.12.159.112.1252232440.squirrel@webmail.sissa.it&gt;
&gt;Content-Type:&nbsp;text/plain;charset=iso-8859-1
&gt;
&gt;
&gt;On&nbsp;Sun,&nbsp;September&nbsp;6,&nbsp;2009&nbsp;02:33,&nbsp;wangqj1&nbsp;wrote:
&gt;&gt;&nbsp;&nbsp;After&nbsp;one&nbsp;day&nbsp;,it&nbsp;still&nbsp;like&nbsp;this&nbsp;and&nbsp;no&nbsp;iteration&nbsp;has&nbsp;completed&nbsp;,there
&gt;&gt;&nbsp;&nbsp;is
&gt;&gt;&nbsp;&nbsp;also&nbsp;no&nbsp;error&nbsp;was&nbsp;turn&nbsp;up&nbsp;.There&nbsp;is&nbsp;no&nbsp;error&nbsp;in&nbsp;the&nbsp;input&nbsp;file&nbsp;because&nbsp;I
&gt;&gt;&nbsp;&nbsp;have&nbsp;test&nbsp;it&nbsp;on&nbsp;anthoer&nbsp;computer&nbsp;which&nbsp;has&nbsp;4&nbsp;CPUs&nbsp;and&nbsp;it&nbsp;runs&nbsp;well&nbsp;.
&gt;&gt;&nbsp;&nbsp;I&nbsp;can't&nbsp;find&nbsp;the&nbsp;reason&nbsp;about&nbsp;this&nbsp;,any&nbsp;help&nbsp;will&nbsp;be&nbsp;appreciated&nbsp;.
&gt;
&gt;
&gt;Dear&nbsp;QJ,
&gt;this&nbsp;is&nbsp;strange.&nbsp;But&nbsp;we&nbsp;would&nbsp;need&nbsp;more&nbsp;information&nbsp;on&nbsp;your&nbsp;hardwre
&gt;configuration&nbsp;in&nbsp;order&nbsp;to&nbsp;help&nbsp;you.&nbsp;In&nbsp;the&nbsp;mean&nbsp;while&nbsp;you&nbsp;can&nbsp;check&nbsp;the
&gt;behaviour&nbsp;of&nbsp;te&nbsp;pw.x&nbsp;processes&nbsp;with&nbsp;"top".&nbsp;E.g.&nbsp;if&nbsp;they&nbsp;are&nbsp;all&nbsp;runing&nbsp;at
&gt;100%&nbsp;CPU,&nbsp;how&nbsp;much&nbsp;memory&nbsp;they&nbsp;are&nbsp;taking&nbsp;and&nbsp;so&nbsp;on.
&gt;
&gt;regards
&gt;
&gt;
&gt;--&nbsp;
&gt;Lorenzo&nbsp;Paulatto
&gt;SISSA&nbsp;&nbsp;&amp;&nbsp;&nbsp;DEMOCRITOS&nbsp;(Trieste)
&gt;phone:&nbsp;+39&nbsp;040&nbsp;3787&nbsp;511
&gt;skype:&nbsp;paulatz
&gt;www:&nbsp;&nbsp;&nbsp;http://people.sissa.it/~paulatto/
&gt;
&gt;
&gt;
&gt;----------------------------------------------------------------
&gt;&nbsp;&nbsp;SISSA&nbsp;Webmail&nbsp;https://webmail.sissa.it/
&gt;&nbsp;&nbsp;Powered&nbsp;by&nbsp;SquirrelMail&nbsp;http://www.squirrelmail.org/
&gt;
&gt;
&gt;
&gt;------------------------------
&gt;
&gt;Message:&nbsp;5
&gt;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;23:35:26&nbsp;+0530
&gt;From:&nbsp;sreekar&nbsp;guddeti&nbsp;&lt;colonel.sreekar@gmail.com&gt;
&gt;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;27,&nbsp;Issue&nbsp;23
&gt;To:&nbsp;pw_forum@pwscf.org
&gt;Message-ID:
&gt;        &lt;c864e4460909061105i43b1885dh6141b2789b8ae51@mail.gmail.com&gt;
&gt;Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"
&gt;
&gt;@duy&nbsp;lee
&gt;i&nbsp;inserted&nbsp;the&nbsp;line&nbsp;#$&nbsp;-V&nbsp;in&nbsp;my&nbsp;qsub&nbsp;script&nbsp;and&nbsp;the&nbsp;env&nbsp;variable
&gt;$LD_LIBRARY_PATH&nbsp;is&nbsp;being&nbsp;set&nbsp;from&nbsp;script...&nbsp;thanks&nbsp;for&nbsp;that&nbsp;but&nbsp;still
&gt;problem&nbsp;persists.
&gt;
&gt;@rakshit
&gt;
&gt;-----------------------------
&gt;$find&nbsp;/usr/lib&nbsp;-name&nbsp;libgfortran*
&gt;-----------------------------
&gt;and&nbsp;output&nbsp;is
&gt;_______________________
&gt;/usr/lib/libgfortran.so.1.0.0
&gt;/usr/lib/libgfortran.so.1
&gt;/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortran.a
&gt;/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortranbegin.a
&gt;/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/libgfortran.so
&gt;/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortran.a
&gt;/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortranbegin.a
&gt;/usr/lib/gcc/x86_64-redhat-linux6E/4.3.2/32/libgfortran.so
&gt;_______________________
&gt;whereas&nbsp;on&nbsp;doing
&gt;-----------------------------
&gt;$find&nbsp;/usr/lib64&nbsp;-name&nbsp;libgfortran*
&gt;-----------------------------
&gt;ouput&nbsp;is
&gt;_________________
&gt;/usr/lib64/libgfortran.so.3.0.0
&gt;/usr/lib64/libgfortran.so.1.0.0
&gt;/usr/lib64/libgfortran.so.1
&gt;find:&nbsp;/usr/lib64/audit:&nbsp;Permission&nbsp;denied
&gt;*/usr/lib64/libgfortran.so.3*
&gt;_________________
&gt;
&gt;it&nbsp;means&nbsp;my&nbsp;OS&nbsp;has&nbsp;the&nbsp;required&nbsp;library,&nbsp;i&nbsp;guess
&gt;
&gt;i&nbsp;installed&nbsp;the&nbsp;QE&nbsp;on&nbsp;the&nbsp;head&nbsp;node
&gt;This&nbsp;cluster&nbsp;is&nbsp;a&nbsp;Rocks&nbsp;cluster&nbsp;with
&gt;
&gt;&nbsp;&nbsp;&nbsp;#&nbsp;of&nbsp;nodes:&nbsp;10&nbsp;(1&nbsp;head&nbsp;node&nbsp;+&nbsp;9&nbsp;compute&nbsp;nodes)
&gt;&nbsp;&nbsp;&nbsp;#&nbsp;of&nbsp;processors/node:&nbsp;8
&gt;&nbsp;&nbsp;&nbsp;#&nbsp;Total&nbsp;#&nbsp;of&nbsp;processors:&nbsp;10X8&nbsp;=&nbsp;80
&gt;
&gt;i&nbsp;tested&nbsp;the&nbsp;sample&nbsp;program&nbsp;for&nbsp;submitting&nbsp;batch&nbsp;jobs&nbsp;using&nbsp;SGE&nbsp;utility&nbsp;and
&gt;it&nbsp;is&nbsp;working&nbsp;fine(
&gt;http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html)
&gt;
&gt;sincerely,
&gt;sreekar&nbsp;guddeti
&gt;Dept.&nbsp;Physics
&gt;IIT&nbsp;Bombay
&gt;India
&gt;
&gt;
&gt;On&nbsp;Sun,&nbsp;Sep&nbsp;6,&nbsp;2009&nbsp;at&nbsp;12:28&nbsp;PM,&nbsp;&lt;pw_forum-request@pwscf.org&gt;&nbsp;wrote:
&gt;
&gt;&gt;&nbsp;Send&nbsp;Pw_forum&nbsp;mailing&nbsp;list&nbsp;submissions&nbsp;to
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pw_forum@pwscf.org
&gt;&gt;
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&gt;&gt;
&gt;&gt;&nbsp;When&nbsp;replying,&nbsp;please&nbsp;edit&nbsp;your&nbsp;Subject&nbsp;line&nbsp;so&nbsp;it&nbsp;is&nbsp;more&nbsp;specific
&gt;&gt;&nbsp;than&nbsp;"Re:&nbsp;Contents&nbsp;of&nbsp;Pw_forum&nbsp;digest..."
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;Today's&nbsp;Topics:
&gt;&gt;
&gt;&gt;&nbsp;&nbsp;&nbsp;1.&nbsp;Re:&nbsp;error&nbsp;loading&nbsp;shared&nbsp;libraries&nbsp;on&nbsp;parallel&nbsp;execution&nbsp;(Duy&nbsp;Le)
&gt;&gt;&nbsp;&nbsp;&nbsp;2.&nbsp;pw.x&nbsp;running&nbsp;but&nbsp;nothing&nbsp;happens&nbsp;(wangqj1)
&gt;&gt;&nbsp;&nbsp;&nbsp;3.&nbsp;Re:&nbsp;error&nbsp;loading&nbsp;shared&nbsp;libraries&nbsp;on&nbsp;parallel&nbsp;execution
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;(Bipul&nbsp;Rakshit)
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;----------------------------------------------------------------------
&gt;&gt;
&gt;&gt;&nbsp;Message:&nbsp;1
&gt;&gt;&nbsp;Date:&nbsp;Sat,&nbsp;5&nbsp;Sep&nbsp;2009&nbsp;19:39:17&nbsp;-0400
&gt;&gt;&nbsp;From:&nbsp;Duy&nbsp;Le&nbsp;&lt;ttduyle@gmail.com&gt;
&gt;&gt;&nbsp;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;error&nbsp;loading&nbsp;shared&nbsp;libraries&nbsp;on&nbsp;parallel
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;execution
&gt;&gt;&nbsp;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;&gt;&nbsp;Message-ID:
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&lt;8974d3b20909051639u575aed19xdf474c53f9a7d877@mail.gmail.com&gt;
&gt;&gt;&nbsp;Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"
&gt;&gt;
&gt;&gt;&nbsp;Hi,I&nbsp;am&nbsp;not&nbsp;sure&nbsp;if&nbsp;this&nbsp;help.&nbsp;Could&nbsp;you&nbsp;please&nbsp;try&nbsp;to&nbsp;add
&gt;&gt;&nbsp;#$&nbsp;-V&nbsp;in&nbsp;your&nbsp;submitting&nbsp;script.&nbsp;Like&nbsp;this:
&gt;&gt;
&gt;&gt;&nbsp;#!/bin/bash
&gt;&gt;&nbsp;#
&gt;&gt;&nbsp;#$&nbsp;-V
&gt;&gt;&nbsp;#$&nbsp;-cwd
&gt;&gt;&nbsp;#$&nbsp;-j&nbsp;y
&gt;&gt;&nbsp;#$&nbsp;-S&nbsp;/bin/bash
&gt;&gt;&nbsp;#
&gt;&gt;
&gt;&gt;&nbsp;Good&nbsp;luck.
&gt;&gt;&nbsp;D.
&gt;&gt;
&gt;&gt;&nbsp;On&nbsp;Sat,&nbsp;Sep&nbsp;5,&nbsp;2009&nbsp;at&nbsp;7:20&nbsp;PM,&nbsp;sreekar&nbsp;guddeti
&gt;&gt;&nbsp;&lt;colonel.sreekar@gmail.com&gt;wrote:
&gt;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;i&nbsp;know&nbsp;this&nbsp;issuehas&nbsp;been&nbsp;addressed&nbsp;and&nbsp;documented&nbsp;in&nbsp;troubleshooting
&gt;&gt;&nbsp;&gt;&nbsp;section&nbsp;of&nbsp;the&nbsp;users&nbsp;guide.
&gt;&gt;&nbsp;&gt;&nbsp;but&nbsp;i&nbsp;giveup&nbsp;in&nbsp;despair&nbsp;trying&nbsp;for&nbsp;a&nbsp;whole&nbsp;day&nbsp;to&nbsp;figure&nbsp;this&nbsp;problem
&gt;&gt;&nbsp;&gt;&nbsp;i&nbsp;run&nbsp;my&nbsp;jobs&nbsp;on&nbsp;rocks&nbsp;cluster&nbsp;by&nbsp;using&nbsp;SGE's&nbsp;facility&nbsp;of&nbsp;submitting
&gt;&gt;&nbsp;batch
&gt;&gt;&nbsp;&gt;&nbsp;jobs
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;what&nbsp;i&nbsp;'apparently'&nbsp;observe(or&nbsp;doubtfully&nbsp;infer)&nbsp;is&nbsp;that&nbsp;i&nbsp;can
&gt;&gt;&nbsp;successfully
&gt;&gt;&nbsp;&gt;&nbsp;run&nbsp;a&nbsp;single&nbsp;parallel&nbsp;job,&nbsp;but&nbsp;on&nbsp;submitting&nbsp;a&nbsp;second&nbsp;job&nbsp;i&nbsp;get&nbsp;the&nbsp;error
&gt;&gt;&nbsp;&gt;&nbsp;____________________________________________
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;____________________________________________
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;i&nbsp;find&nbsp;out&nbsp;the&nbsp;path&nbsp;for&nbsp;the&nbsp;library&nbsp;and&nbsp;added&nbsp;to&nbsp;the&nbsp;LD_LIBRARY_PATH&nbsp;by
&gt;&gt;&nbsp;&gt;&nbsp;writing
&gt;&gt;&nbsp;&gt;&nbsp;_______________________________________
&gt;&gt;&nbsp;&gt;&nbsp;#set&nbsp;the&nbsp;library&nbsp;path&nbsp;to&nbsp;include&nbsp;gfortran&nbsp;libraries
&gt;&gt;&nbsp;&gt;&nbsp;export&nbsp;LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"$LD_LIBRARY_PATH"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;_______________________________________
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;in&nbsp;the&nbsp;file&nbsp;which&nbsp;acts&nbsp;as&nbsp;script&nbsp;for&nbsp;qsub&nbsp;($qsub&nbsp;-pe&nbsp;orte&nbsp;4
&gt;&gt;&nbsp;&gt;&nbsp;dosroutine.qsub)&nbsp;which&nbsp;is
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;dosroutine.qsub
&gt;&gt;&nbsp;&gt;&nbsp;-----------------------------------------------------------------
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#!/bin/bash
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;&nbsp;#$&nbsp;-cwd
&gt;&gt;&nbsp;&gt;&nbsp;#$&nbsp;-j&nbsp;y
&gt;&gt;&nbsp;&gt;&nbsp;#$&nbsp;-S&nbsp;/bin/bash
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#extract&nbsp;the&nbsp;info&nbsp;about&nbsp;no&nbsp;of&nbsp;processors&nbsp;involved&nbsp;from&nbsp;command&nbsp;line
&gt;&gt;&nbsp;&gt;&nbsp;arguments&nbsp;of&nbsp;'qsub'
&gt;&gt;&nbsp;&gt;&nbsp;PROCESSORS=$NSLOTS
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#heuristically&nbsp;assign&nbsp;the&nbsp;no&nbsp;of&nbsp;processors&nbsp;per&nbsp;pool&nbsp;NPR
&gt;&gt;&nbsp;&gt;&nbsp;NPR=4
&gt;&gt;&nbsp;&gt;&nbsp;#as&nbsp;a&nbsp;result&nbsp;no&nbsp;of&nbsp;pools&nbsp;are&nbsp;give&nbsp;by
&gt;&gt;&nbsp;&gt;&nbsp;NPK=`expr&nbsp;$PROCESSORS&nbsp;/&nbsp;$NPR`
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#!/bin/bash
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;&nbsp;#Script&nbsp;for&nbsp;performing&nbsp;a&nbsp;dos&nbsp;calculation&nbsp;on&nbsp;a&nbsp;parallel&nbsp;processor
&gt;&gt;&nbsp;&gt;&nbsp;WORKINGDIR=`pwd`
&gt;&gt;&nbsp;&gt;&nbsp;ECHO="echo"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#set&nbsp;the&nbsp;library&nbsp;path&nbsp;to&nbsp;include&nbsp;gfortran&nbsp;libraries
&gt;&gt;&nbsp;&gt;&nbsp;export&nbsp;LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"$LD_LIBRARY_PATH"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;set&nbsp;the&nbsp;needed&nbsp;environment&nbsp;variables
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;PREFIX=`cd&nbsp;/home3/colonel/espresso-4.0.5&nbsp;;&nbsp;pwd`
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;$PREFIX
&gt;&gt;&nbsp;&gt;&nbsp;BIN_DIR=$PREFIX/bin
&gt;&gt;&nbsp;&gt;&nbsp;PSEUDO_DIR=$PREFIX/pseudo
&gt;&gt;&nbsp;&gt;&nbsp;TMP_DIR=$HOME/tmp
&gt;&gt;&nbsp;&gt;&nbsp;PARA_PREFIX="/opt/openmpi/bin/mpirun&nbsp;-np&nbsp;$PROCESSORS"
&gt;&gt;&nbsp;&gt;&nbsp;PARA_POSTFIX="-npool&nbsp;$NPK"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;required&nbsp;executables&nbsp;and&nbsp;pseudopotentials
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;executables&nbsp;directory:&nbsp;$BIN_DIR"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;pseudo&nbsp;directory:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;$PSEUDO_DIR"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;temporary&nbsp;directory:&nbsp;&nbsp;&nbsp;$TMP_DIR"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#create&nbsp;results&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;for&nbsp;DIR&nbsp;in&nbsp;"$TMP_DIR"&nbsp;"$WORKINGDIR/results"&nbsp;;&nbsp;do
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;if&nbsp;test&nbsp;!&nbsp;-d&nbsp;$DIR&nbsp;;&nbsp;then
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;mkdir&nbsp;$DIR
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;fi
&gt;&gt;&nbsp;&gt;&nbsp;done
&gt;&gt;&nbsp;&gt;&nbsp;cd&nbsp;$WORKINGDIR/results
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;variables&nbsp;to&nbsp;represent&nbsp;programs
&gt;&gt;&nbsp;&gt;&nbsp;PW_COMMAND="$PARA_PREFIX&nbsp;$BIN_DIR/pw.x&nbsp;$PARA_POSTFIX"
&gt;&gt;&nbsp;&gt;&nbsp;DOS_COMMAND="$PARA_PREFIX&nbsp;$BIN_DIR/dos.x&nbsp;$PARA_POSTFIX"
&gt;&gt;&nbsp;&gt;&nbsp;PROJWFC_COMMAND="$PARA_PREFIX&nbsp;$BIN_DIR/projwfc.x&nbsp;$PARA_POSTFIX"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;DOS&nbsp;calculation&nbsp;for&nbsp;0Ni0
&gt;&gt;&nbsp;&gt;&nbsp;cat&nbsp;&gt;&nbsp;0ni0.dos.in&nbsp;&lt;&lt;&nbsp;EOF
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&amp;control
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;calculation='nscf'
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;restart_mode='from_scratch',
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;prefix='0ni0',
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pseudo_dir&nbsp;=&nbsp;'$PSEUDO_DIR/',
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;outdir='$TMP_DIR/'
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;/
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&amp;system
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ibrav=2,&nbsp;celldm(1)&nbsp;=6.48,&nbsp;nat=1,&nbsp;ntyp=1,
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nspin&nbsp;=&nbsp;2,&nbsp;&nbsp;starting_magnetization(1)=0.7,
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ecutwfc&nbsp;=&nbsp;24.0,&nbsp;ecutrho&nbsp;=&nbsp;288.0,&nbsp;nbnd=8,
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;occupations='tetrahedra'
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;/
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&amp;electrons
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;conv_thr&nbsp;=&nbsp;1.0e-10
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;mixing_beta&nbsp;=&nbsp;0.7
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;/
&gt;&gt;&nbsp;&gt;&nbsp;ATOMIC_SPECIES
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;Ni&nbsp;58.69&nbsp;NiUS.RRKJ3.UPF
&gt;&gt;&nbsp;&gt;&nbsp;ATOMIC_POSITIONS
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;Ni&nbsp;0.0&nbsp;0.0&nbsp;0.0
&gt;&gt;&nbsp;&gt;&nbsp;K_POINTS&nbsp;{automatic}&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;!special&nbsp;points&nbsp;generated&nbsp;by&nbsp;tetrahedra
&gt;&gt;&nbsp;method
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;12&nbsp;12&nbsp;12&nbsp;0&nbsp;0&nbsp;0
&gt;&gt;&nbsp;&gt;&nbsp;EOF
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;running&nbsp;DOS&nbsp;calculation&nbsp;for&nbsp;0Ni0&nbsp;...\c"
&gt;&gt;&nbsp;&gt;&nbsp;$PW_COMMAND&nbsp;&lt;&nbsp;0ni0.dos.in&nbsp;&gt;&nbsp;0ni0.dos.out
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;&nbsp;done"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;-------------------------------------------------------------
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;the&nbsp;output&nbsp;i&nbsp;get&nbsp;is
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;************************************************
&gt;&gt;&nbsp;&gt;&nbsp;:/usr/lib64:/usr/lib
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;executables&nbsp;directory:&nbsp;/home3/colonel/espresso-4.0.5/bin
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;pseudo&nbsp;directory:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;/home3/colonel/espresso-4.0.5/pseudo
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;temporary&nbsp;directory:&nbsp;&nbsp;&nbsp;/home3/colonel/tmp
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;running&nbsp;DOS&nbsp;calculation&nbsp;for&nbsp;0Ni0&nbsp;...\c
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;done
&gt;&gt;&nbsp;&gt;&nbsp;*************************************************
&gt;&gt;&nbsp;&gt;&nbsp;plz&nbsp;suggest&nbsp;solutions&nbsp;which&nbsp;donot&nbsp;require&nbsp;root&nbsp;permissions&nbsp;,&nbsp;as&nbsp;i&nbsp;dont
&gt;&gt;&nbsp;have
&gt;&gt;&nbsp;&gt;&nbsp;thanks&nbsp;in&nbsp;advance
&gt;&gt;&nbsp;&gt;&nbsp;--
&gt;&gt;&nbsp;&gt;&nbsp;Sreekar&nbsp;Guddeti
&gt;&gt;&nbsp;&gt;&nbsp;Department&nbsp;of&nbsp;Physics
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;_______________________________________________
&gt;&gt;&nbsp;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list
&gt;&gt;&nbsp;&gt;&nbsp;Pw_forum@pwscf.org
&gt;&gt;&nbsp;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;--
&gt;&gt;&nbsp;--------------------------------------------------
&gt;&gt;&nbsp;Duy&nbsp;Le
&gt;&gt;&nbsp;PhD&nbsp;Student
&gt;&gt;&nbsp;Department&nbsp;of&nbsp;Physics
&gt;&gt;&nbsp;University&nbsp;of&nbsp;Central&nbsp;Florida.
&gt;&gt;&nbsp;--------------&nbsp;next&nbsp;part&nbsp;--------------
&gt;&gt;&nbsp;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...
&gt;&gt;&nbsp;URL:
&gt;&gt;&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20090905/010fb1e3/attachment-0001.htm
&gt;&gt;
&gt;&gt;&nbsp;------------------------------
&gt;&gt;
&gt;&gt;&nbsp;Message:&nbsp;2
&gt;&gt;&nbsp;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;08:33:25&nbsp;+0800&nbsp;(CST)
&gt;&gt;&nbsp;From:&nbsp;wangqj1&nbsp;&lt;wangqj1@126.com&gt;
&gt;&gt;&nbsp;Subject:&nbsp;[Pw_forum]&nbsp;pw.x&nbsp;running&nbsp;but&nbsp;nothing&nbsp;happens
&gt;&gt;&nbsp;To:&nbsp;pw_forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;&gt;&nbsp;Message-ID:
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&lt;25470012.218281252197205181.JavaMail.coremail@bj126app52.126.com&gt;
&gt;&gt;&nbsp;Content-Type:&nbsp;text/plain;&nbsp;charset="gbk"
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;Dear&nbsp;pwscf&nbsp;users
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;When&nbsp;I&nbsp;run&nbsp;vc-relax&nbsp;on&nbsp;the&nbsp;computing&nbsp;cluster&nbsp;use&nbsp;one&nbsp;node&nbsp;which&nbsp;has&nbsp;8
&gt;&gt;&nbsp;CPUs.
&gt;&gt;&nbsp;The&nbsp;output&nbsp;file&nbsp;is&nbsp;as&nbsp;following:
&gt;&gt;
&gt;&gt;&nbsp;Program&nbsp;PWSCF&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;v.4.0.1&nbsp;&nbsp;starts&nbsp;...
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Today&nbsp;is&nbsp;&nbsp;6Sep2009&nbsp;at&nbsp;&nbsp;7:49:30
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Parallel&nbsp;version&nbsp;(MPI)
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Number&nbsp;of&nbsp;processors&nbsp;in&nbsp;use:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;8
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;R&nbsp;&amp;&nbsp;G&nbsp;space&nbsp;division:&nbsp;&nbsp;proc/pool&nbsp;=&nbsp;&nbsp;&nbsp;&nbsp;8
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;For&nbsp;Norm-Conserving&nbsp;or&nbsp;Ultrasoft&nbsp;(Vanderbilt)&nbsp;Pseudopotentials&nbsp;or&nbsp;PAW
&gt;&gt;&nbsp;.....................................................................
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Initial&nbsp;potential&nbsp;from&nbsp;superposition&nbsp;of&nbsp;free&nbsp;atoms
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;starting&nbsp;charge&nbsp;&nbsp;435.99565,&nbsp;renormalised&nbsp;to&nbsp;&nbsp;436.00000
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Starting&nbsp;wfc&nbsp;are&nbsp;&nbsp;254&nbsp;atomic&nbsp;+&nbsp;&nbsp;&nbsp;&nbsp;8&nbsp;random&nbsp;wfc
&gt;&gt;
&gt;&gt;&nbsp;After&nbsp;one&nbsp;day&nbsp;,it&nbsp;still&nbsp;like&nbsp;this&nbsp;and&nbsp;no&nbsp;iteration&nbsp;has&nbsp;completed&nbsp;,there&nbsp;is
&gt;&gt;&nbsp;also&nbsp;no&nbsp;error&nbsp;was&nbsp;turn&nbsp;up&nbsp;.There&nbsp;is&nbsp;no&nbsp;error&nbsp;in&nbsp;the&nbsp;input&nbsp;file&nbsp;because&nbsp;I
&gt;&gt;&nbsp;have&nbsp;test&nbsp;it&nbsp;on&nbsp;anthoer&nbsp;computer&nbsp;which&nbsp;has&nbsp;4&nbsp;CPUs&nbsp;and&nbsp;it&nbsp;runs&nbsp;well&nbsp;.
&gt;&gt;&nbsp;I&nbsp;can't&nbsp;find&nbsp;the&nbsp;reason&nbsp;about&nbsp;this&nbsp;,any&nbsp;help&nbsp;will&nbsp;be&nbsp;appreciated&nbsp;.
&gt;&gt;&nbsp;Best&nbsp;Regards
&gt;&gt;&nbsp;Q.J.Wang
&gt;&gt;&nbsp;XiangTan&nbsp;University
&gt;&gt;
&gt;&gt;&nbsp;--------------&nbsp;next&nbsp;part&nbsp;--------------
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&gt;&gt;&nbsp;URL:
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&gt;&gt;
&gt;&gt;&nbsp;------------------------------
&gt;&gt;
&gt;&gt;&nbsp;Message:&nbsp;3
&gt;&gt;&nbsp;Date:&nbsp;Sun,&nbsp;6&nbsp;Sep&nbsp;2009&nbsp;07:58:49&nbsp;+0100
&gt;&gt;&nbsp;From:&nbsp;Bipul&nbsp;Rakshit&nbsp;&lt;bipulrr@gmail.com&gt;
&gt;&gt;&nbsp;Subject:&nbsp;Re:&nbsp;[Pw_forum]&nbsp;error&nbsp;loading&nbsp;shared&nbsp;libraries&nbsp;on&nbsp;parallel
&gt;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;execution
&gt;&gt;&nbsp;To:&nbsp;PWSCF&nbsp;Forum&nbsp;&lt;pw_forum@pwscf.org&gt;
&gt;&gt;&nbsp;Message-ID:&nbsp;&lt;3a749910909052358m6f23c3sf5bdbba1b595d8d5@mail.gmail.com&gt;
&gt;&gt;&nbsp;Content-Type:&nbsp;text/plain;&nbsp;charset="iso-8859-1"
&gt;&gt;
&gt;&gt;&nbsp;hi,
&gt;&gt;&nbsp;Just&nbsp;from&nbsp;root&nbsp;user&nbsp;type
&gt;&gt;&nbsp;yum&nbsp;install&nbsp;libgfortran.so.3
&gt;&gt;
&gt;&gt;&nbsp;then&nbsp;it&nbsp;will&nbsp;install&nbsp;this&nbsp;files&nbsp;which&nbsp;is&nbsp;not&nbsp;present&nbsp;in&nbsp;your&nbsp;machine
&gt;&gt;
&gt;&gt;&nbsp;On&nbsp;Sun,&nbsp;Sep&nbsp;6,&nbsp;2009&nbsp;at&nbsp;12:20&nbsp;AM,&nbsp;sreekar&nbsp;guddeti
&gt;&gt;&nbsp;&lt;colonel.sreekar@gmail.com&gt;wrote:
&gt;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;i&nbsp;know&nbsp;this&nbsp;issuehas&nbsp;been&nbsp;addressed&nbsp;and&nbsp;documented&nbsp;in&nbsp;troubleshooting
&gt;&gt;&nbsp;&gt;&nbsp;section&nbsp;of&nbsp;the&nbsp;users&nbsp;guide.
&gt;&gt;&nbsp;&gt;&nbsp;but&nbsp;i&nbsp;giveup&nbsp;in&nbsp;despair&nbsp;trying&nbsp;for&nbsp;a&nbsp;whole&nbsp;day&nbsp;to&nbsp;figure&nbsp;this&nbsp;problem
&gt;&gt;&nbsp;&gt;&nbsp;i&nbsp;run&nbsp;my&nbsp;jobs&nbsp;on&nbsp;rocks&nbsp;cluster&nbsp;by&nbsp;using&nbsp;SGE's&nbsp;facility&nbsp;of&nbsp;submitting
&gt;&gt;&nbsp;batch
&gt;&gt;&nbsp;&gt;&nbsp;jobs
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;http://www.rocksclusters.org/roll-documentation/sge/5.2/submitting-batch-jobs.html
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;what&nbsp;i&nbsp;'apparently'&nbsp;observe(or&nbsp;doubtfully&nbsp;infer)&nbsp;is&nbsp;that&nbsp;i&nbsp;can
&gt;&gt;&nbsp;successfully
&gt;&gt;&nbsp;&gt;&nbsp;run&nbsp;a&nbsp;single&nbsp;parallel&nbsp;job,&nbsp;but&nbsp;on&nbsp;submitting&nbsp;a&nbsp;second&nbsp;job&nbsp;i&nbsp;get&nbsp;the&nbsp;error
&gt;&gt;&nbsp;&gt;&nbsp;____________________________________________
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;____________________________________________
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;i&nbsp;find&nbsp;out&nbsp;the&nbsp;path&nbsp;for&nbsp;the&nbsp;library&nbsp;and&nbsp;added&nbsp;to&nbsp;the&nbsp;LD_LIBRARY_PATH&nbsp;by
&gt;&gt;&nbsp;&gt;&nbsp;writing
&gt;&gt;&nbsp;&gt;&nbsp;_______________________________________
&gt;&gt;&nbsp;&gt;&nbsp;#set&nbsp;the&nbsp;library&nbsp;path&nbsp;to&nbsp;include&nbsp;gfortran&nbsp;libraries
&gt;&gt;&nbsp;&gt;&nbsp;export&nbsp;LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"$LD_LIBRARY_PATH"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;_______________________________________
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;in&nbsp;the&nbsp;file&nbsp;which&nbsp;acts&nbsp;as&nbsp;script&nbsp;for&nbsp;qsub&nbsp;($qsub&nbsp;-pe&nbsp;orte&nbsp;4
&gt;&gt;&nbsp;&gt;&nbsp;dosroutine.qsub)&nbsp;which&nbsp;is
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;dosroutine.qsub
&gt;&gt;&nbsp;&gt;&nbsp;-----------------------------------------------------------------
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#!/bin/bash
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;&nbsp;#$&nbsp;-cwd
&gt;&gt;&nbsp;&gt;&nbsp;#$&nbsp;-j&nbsp;y
&gt;&gt;&nbsp;&gt;&nbsp;#$&nbsp;-S&nbsp;/bin/bash
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#extract&nbsp;the&nbsp;info&nbsp;about&nbsp;no&nbsp;of&nbsp;processors&nbsp;involved&nbsp;from&nbsp;command&nbsp;line
&gt;&gt;&nbsp;&gt;&nbsp;arguments&nbsp;of&nbsp;'qsub'
&gt;&gt;&nbsp;&gt;&nbsp;PROCESSORS=$NSLOTS
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#heuristically&nbsp;assign&nbsp;the&nbsp;no&nbsp;of&nbsp;processors&nbsp;per&nbsp;pool&nbsp;NPR
&gt;&gt;&nbsp;&gt;&nbsp;NPR=4
&gt;&gt;&nbsp;&gt;&nbsp;#as&nbsp;a&nbsp;result&nbsp;no&nbsp;of&nbsp;pools&nbsp;are&nbsp;give&nbsp;by
&gt;&gt;&nbsp;&gt;&nbsp;NPK=`expr&nbsp;$PROCESSORS&nbsp;/&nbsp;$NPR`
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#!/bin/bash
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;&nbsp;#
&gt;&gt;&nbsp;&gt;&nbsp;#Script&nbsp;for&nbsp;performing&nbsp;a&nbsp;dos&nbsp;calculation&nbsp;on&nbsp;a&nbsp;parallel&nbsp;processor
&gt;&gt;&nbsp;&gt;&nbsp;WORKINGDIR=`pwd`
&gt;&gt;&nbsp;&gt;&nbsp;ECHO="echo"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#set&nbsp;the&nbsp;library&nbsp;path&nbsp;to&nbsp;include&nbsp;gfortran&nbsp;libraries
&gt;&gt;&nbsp;&gt;&nbsp;export&nbsp;LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/usr/lib64:/usr/lib
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"$LD_LIBRARY_PATH"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;set&nbsp;the&nbsp;needed&nbsp;environment&nbsp;variables
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;PREFIX=`cd&nbsp;/home3/colonel/espresso-4.0.5&nbsp;;&nbsp;pwd`
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;$PREFIX
&gt;&gt;&nbsp;&gt;&nbsp;BIN_DIR=$PREFIX/bin
&gt;&gt;&nbsp;&gt;&nbsp;PSEUDO_DIR=$PREFIX/pseudo
&gt;&gt;&nbsp;&gt;&nbsp;TMP_DIR=$HOME/tmp
&gt;&gt;&nbsp;&gt;&nbsp;PARA_PREFIX="/opt/openmpi/bin/mpirun&nbsp;-np&nbsp;$PROCESSORS"
&gt;&gt;&nbsp;&gt;&nbsp;PARA_POSTFIX="-npool&nbsp;$NPK"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;required&nbsp;executables&nbsp;and&nbsp;pseudopotentials
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;executables&nbsp;directory:&nbsp;$BIN_DIR"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;pseudo&nbsp;directory:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;$PSEUDO_DIR"
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;temporary&nbsp;directory:&nbsp;&nbsp;&nbsp;$TMP_DIR"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#create&nbsp;results&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;for&nbsp;DIR&nbsp;in&nbsp;"$TMP_DIR"&nbsp;"$WORKINGDIR/results"&nbsp;;&nbsp;do
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;if&nbsp;test&nbsp;!&nbsp;-d&nbsp;$DIR&nbsp;;&nbsp;then
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;mkdir&nbsp;$DIR
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;fi
&gt;&gt;&nbsp;&gt;&nbsp;done
&gt;&gt;&nbsp;&gt;&nbsp;cd&nbsp;$WORKINGDIR/results
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;variables&nbsp;to&nbsp;represent&nbsp;programs
&gt;&gt;&nbsp;&gt;&nbsp;PW_COMMAND="$PARA_PREFIX&nbsp;$BIN_DIR/pw.x&nbsp;$PARA_POSTFIX"
&gt;&gt;&nbsp;&gt;&nbsp;DOS_COMMAND="$PARA_PREFIX&nbsp;$BIN_DIR/dos.x&nbsp;$PARA_POSTFIX"
&gt;&gt;&nbsp;&gt;&nbsp;PROJWFC_COMMAND="$PARA_PREFIX&nbsp;$BIN_DIR/projwfc.x&nbsp;$PARA_POSTFIX"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;#&nbsp;DOS&nbsp;calculation&nbsp;for&nbsp;0Ni0
&gt;&gt;&nbsp;&gt;&nbsp;cat&nbsp;&gt;&nbsp;0ni0.dos.in&nbsp;&lt;&lt;&nbsp;EOF
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&amp;control
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;calculation='nscf'
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;restart_mode='from_scratch',
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;prefix='0ni0',
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;pseudo_dir&nbsp;=&nbsp;'$PSEUDO_DIR/',
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;outdir='$TMP_DIR/'
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;/
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&amp;system
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ibrav=2,&nbsp;celldm(1)&nbsp;=6.48,&nbsp;nat=1,&nbsp;ntyp=1,
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;nspin&nbsp;=&nbsp;2,&nbsp;&nbsp;starting_magnetization(1)=0.7,
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;ecutwfc&nbsp;=&nbsp;24.0,&nbsp;ecutrho&nbsp;=&nbsp;288.0,&nbsp;nbnd=8,
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;occupations='tetrahedra'
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;/
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&amp;electrons
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;conv_thr&nbsp;=&nbsp;1.0e-10
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;mixing_beta&nbsp;=&nbsp;0.7
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;/
&gt;&gt;&nbsp;&gt;&nbsp;ATOMIC_SPECIES
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;Ni&nbsp;58.69&nbsp;NiUS.RRKJ3.UPF
&gt;&gt;&nbsp;&gt;&nbsp;ATOMIC_POSITIONS
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;Ni&nbsp;0.0&nbsp;0.0&nbsp;0.0
&gt;&gt;&nbsp;&gt;&nbsp;K_POINTS&nbsp;{automatic}&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;!special&nbsp;points&nbsp;generated&nbsp;by&nbsp;tetrahedra
&gt;&gt;&nbsp;method
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;12&nbsp;12&nbsp;12&nbsp;0&nbsp;0&nbsp;0
&gt;&gt;&nbsp;&gt;&nbsp;EOF
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;running&nbsp;DOS&nbsp;calculation&nbsp;for&nbsp;0Ni0&nbsp;...\c"
&gt;&gt;&nbsp;&gt;&nbsp;$PW_COMMAND&nbsp;&lt;&nbsp;0ni0.dos.in&nbsp;&gt;&nbsp;0ni0.dos.out
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO
&gt;&gt;&nbsp;&gt;&nbsp;$ECHO&nbsp;"&nbsp;&nbsp;&nbsp;done"
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;-------------------------------------------------------------
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;the&nbsp;output&nbsp;i&nbsp;get&nbsp;is
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;************************************************
&gt;&gt;&nbsp;&gt;&nbsp;:/usr/lib64:/usr/lib
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;executables&nbsp;directory:&nbsp;/home3/colonel/espresso-4.0.5/bin
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;pseudo&nbsp;directory:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;/home3/colonel/espresso-4.0.5/pseudo
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;temporary&nbsp;directory:&nbsp;&nbsp;&nbsp;/home3/colonel/tmp
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;running&nbsp;DOS&nbsp;calculation&nbsp;for&nbsp;0Ni0&nbsp;...\c
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;&nbsp;/home3/colonel/espresso-4.0.5/bin/pw.x:&nbsp;error&nbsp;while&nbsp;loading&nbsp;shared
&gt;&gt;&nbsp;&gt;&nbsp;libraries:&nbsp;libgfortran.so.3:&nbsp;cannot&nbsp;open&nbsp;shared&nbsp;object&nbsp;file:&nbsp;No&nbsp;such
&gt;&gt;&nbsp;&gt;&nbsp;file&nbsp;or&nbsp;directory
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;&nbsp;&nbsp;&nbsp;done
&gt;&gt;&nbsp;&gt;&nbsp;*************************************************
&gt;&gt;&nbsp;&gt;&nbsp;plz&nbsp;suggest&nbsp;solutions&nbsp;which&nbsp;donot&nbsp;require&nbsp;root&nbsp;permissions&nbsp;,&nbsp;as&nbsp;i&nbsp;dont
&gt;&gt;&nbsp;have
&gt;&gt;&nbsp;&gt;&nbsp;thanks&nbsp;in&nbsp;advance
&gt;&gt;&nbsp;&gt;&nbsp;--
&gt;&gt;&nbsp;&gt;&nbsp;Sreekar&nbsp;Guddeti
&gt;&gt;&nbsp;&gt;&nbsp;Department&nbsp;of&nbsp;Physics
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;&nbsp;_______________________________________________
&gt;&gt;&nbsp;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list
&gt;&gt;&nbsp;&gt;&nbsp;Pw_forum@pwscf.org
&gt;&gt;&nbsp;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum
&gt;&gt;&nbsp;&gt;
&gt;&gt;&nbsp;&gt;
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;--
&gt;&gt;&nbsp;Dr.&nbsp;Bipul&nbsp;Rakshit
&gt;&gt;&nbsp;Research&nbsp;Associate,
&gt;&gt;&nbsp;S&nbsp;N&nbsp;Bose&nbsp;Centre&nbsp;for&nbsp;Basic&nbsp;Sciences,
&gt;&gt;&nbsp;Salt&nbsp;Lake,
&gt;&gt;&nbsp;Kolkata&nbsp;700&nbsp;098
&gt;&gt;&nbsp;India
&gt;&gt;&nbsp;--------------&nbsp;next&nbsp;part&nbsp;--------------
&gt;&gt;&nbsp;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...
&gt;&gt;&nbsp;URL:
&gt;&gt;&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20090906/d919f229/attachment.htm
&gt;&gt;
&gt;&gt;&nbsp;------------------------------
&gt;&gt;
&gt;&gt;&nbsp;_______________________________________________
&gt;&gt;&nbsp;Pw_forum&nbsp;mailing&nbsp;list
&gt;&gt;&nbsp;Pw_forum@pwscf.org
&gt;&gt;&nbsp;http://www.democritos.it/mailman/listinfo/pw_forum
&gt;&gt;
&gt;&gt;
&gt;&gt;&nbsp;End&nbsp;of&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;27,&nbsp;Issue&nbsp;23
&gt;&gt;&nbsp;****************************************
&gt;&gt;
&gt;
&gt;
&gt;
&gt;--&nbsp;
&gt;Sreekar&nbsp;Guddeti
&gt;--------------&nbsp;next&nbsp;part&nbsp;--------------
&gt;An&nbsp;HTML&nbsp;attachment&nbsp;was&nbsp;scrubbed...
&gt;URL:&nbsp;http://www.democritos.it/pipermail/pw_forum/attachments/20090906/b1909ffa/attachment.htm&nbsp;
&gt;
&gt;------------------------------
&gt;
&gt;_______________________________________________
&gt;Pw_forum&nbsp;mailing&nbsp;list
&gt;Pw_forum@pwscf.org
&gt;http://www.democritos.it/mailman/listinfo/pw_forum
&gt;
&gt;
&gt;End&nbsp;of&nbsp;Pw_forum&nbsp;Digest,&nbsp;Vol&nbsp;27,&nbsp;Issue&nbsp;24
&gt;****************************************
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