<html><head></head><body><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div style="font-family:verdana, helvetica, sans-serif;font-size:13px;"><div><div>Dear Gavin Abo</div><div><br></div><div>Thank you very much for your help. I am sorry for my late reply, I was quite busy these days. I will try to apply one of those patches and see what happens. <br></div><div><br></div><div>Regarding the account, I would like to have several remote users each working on one calculation at a time, since it is just a laptop and I am aware of its computing limitations. As of now this is the first time I am installing Wien2k, but I am considering installing it on a more powerful station as you are suggesting. So far I have two accounts for two users (admin and a student). I created the other account and run w2web for this new user from its account which generated a new port for this user. In this way, this user has its own port with username and password and saves his/her own cases in his/her corresponding directory. I'll keep you posted once I solve the problem with x lapw1 -band.</div><div><br></div><div>Best regards<br></div><div><br></div><div class="ydpf3f2ebd2signature"><font style="font-family:bookman old style, new york, times, serif;" size="2"><span style="font-family:verdana, helvetica, sans-serif;">Israel</span><br><br></font><a href="http://www.mda.cinvestav.mx/" rel="nofollow" target="_blank"><span class="ydpf3f2ebd2yshortcuts" id="ydpf3f2ebd2lw_1286380210_5"></span></a></div></div>
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                    On Thursday, June 21, 2018, 11:17:07 PM GMT-6, Gavin Abo <gsabo@crimson.ua.edu> wrote:
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    <p>That is due to a known bug in WIEN2k 17.1 [
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html</a>
      ].  It can be quite the effort to apply the fixes to WIEN2k 17.1
      that are mentioned in the mailing list (such as those mentioned at
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17514.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17514.html</a>
      ,
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17448.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17448.html</a>
      , and <a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1" rel="nofollow" target="_blank">https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1</a> ). 
      WIEN2k_18 is expected to be released soon [
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17556.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17556.html</a>
      ].  So, you may want to wait and use that.<br clear="none">
    </p>
    <p>Regarding the w2web port, it depends on what you need.  If each
      user should not be messing with each others calculation files,
      then the new port for each user sounds like the better option to
      me.  If each user all need to be working with the same
      calculation, you could possibly create just one user account
      dedicated just for WIEN2k and all users of the computer could
      access that Linux account with the same username and password,
      then all users have access to start w2web using one port with the
      same w2web username and password.  If each user does need separate
      accounts, then it depends on who should have control of starting
      w2web.  If you install as root, then only root should be able to
      start w2web.  If installed in user X's account, then usually user
      Y cannot start w2web, unless you setup file permissions to give
      user Y access to the files in user X's account.  The w2web can be
      setup so that it is only accessible when you sit in front of the
      computer at the keyboard (using localhost) or it be setup so that
      is accessible anywhere in the world (using an ip address) if there
      are no blocking firewalls.  So any user should be able to use the
      same w2web port locally or remotely, they just have to use the
      same w2web username and password while their Linux account access
      username and password are different.  So in theory, there are many
      possibilities for configuring w2web for multiple users.<br clear="none">
    </p>
    <p>However, WIEN2k calculations can be quite demanding when it comes
      to hardware resources.  It looks like you have a single desktop
      (or single node) computer.  An i7 processor has like 4-6 cores. 
      For small cells, maybe it could handle a few calculation by
      multiple users.  When you get to medium size cells, that hardware
      might only be enough for one single user.  You get to large cell
      calculations, the calculation likely becomes not feasible or not
      possible without using a multiple node cluster (multiple computers
      connect with a GB switch [
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14035.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14035.html</a>
      ] or a rack server (for example, the Alabama Supercomputer
      Center's SGI UV has 268 cores! [
      <a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.asc.edu/hpc/services/hardware" rel="nofollow" target="_blank">https://www.asc.edu/hpc/services/hardware</a> ]).  I thought I saw on
      the Internet some high performance computing (HPC) clusters
      offering free core hours, but I don't have a list of them.  For
      example, the Sabalcore HPC currently offers 1000 core hours for
      free:</p>
    <p><a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="http://www.sabalcore.com/hpc-in-the-cloud-for-academics/" rel="nofollow" target="_blank">http://www.sabalcore.com/hpc-in-the-cloud-for-academics/</a><br clear="none">
    </p>
    <p>In addition to a cluster having more hardware resources (CPUs,
      hard drives, RAM modules, etc.) to handle calculations by multiple
      users, they also have special software (a queuing system) for
      managing the calculations of multiple users.  While it is possible
      to use w2web with a cluster [
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg01658.html</a>
      ], typically I haven't seen w2web used with them.  One reason for
      that might be that it may add a security vulnerability point [
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://security.stackexchange.com/questions/178772/what-are-the-possible-ways-to-exploit-a-login-page" rel="nofollow" target="_blank">https://security.stackexchange.com/questions/178772/what-are-the-possible-ways-to-exploit-a-login-page</a>
      ].  Though, the main reason is likely because user's come to
      prefer the convenience and control of using their native job
      script [ <a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html" rel="nofollow" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a>
      ].</p>
    <p>Another possible issue with multiple users on your own computer
      may be that only one user can be logged on locally at a time
      unless you have it setup so that multiple users can access it
      using ssh [
      <a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://help.ubuntu.com/lts/serverguide/openssh-server.html" rel="nofollow" target="_blank">https://help.ubuntu.com/lts/serverguide/openssh-server.html</a> ].  An
      advantage of using an HPC cluster is that there is usually a
      specialist [
<a shape="rect" class="ydp57220ce6yiv8671785832moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html" rel="nofollow" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17218.html</a>
      ] who takes care of the ssh setup, manages the system so that you
      don't have to, and helps you to use it.  I would recommend using
      an HPC cluster for WIEN2k because of that and also because I
      suspect small cells have been studied to death by researchers such
      that you may be left with unstudied large cells.  Yes, the
      possible drawback of fights over computing time on the HPC cluster
      at your local university, company, and/or computing center.  The
      search for a collaborator to use theirs.  Been there and had some
      experience with that.  <br clear="none">
    </p>
    <p>Hopefully that helps and good luck.<br clear="none">
    </p>
    <div class="ydp57220ce6yiv8671785832yqt1818355708" id="ydp57220ce6yiv8671785832yqt48489"><div class="ydp57220ce6yiv8671785832moz-cite-prefix">On 6/21/2018 2:57 PM, Sign In Alert
      wrote:<br clear="none">
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                    </span></span><div style="margin-top:0;margin-bottom:0;">Good day</div>
                  
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                  <div>I hope anyone can help me with the following
                    problems. <span><font size="3" face="Calibri,Helvetica,sans-serif" color="black"><span id="ydp57220ce6yiv8671785832ydp2655827ddivtagdefaultwrapper" style="font-size:12pt;">I am
                          working with gfortran installed on linux mint
                          18.3, (16 GB RAM, 260 GB disk space, intel i7,
                          2.7 GHz) wien2k 17.1. <br clear="none">
                        </span></font></span></div>
                  <div><span><font size="3" face="Calibri,Helvetica,sans-serif" color="black"><span id="ydp57220ce6yiv8671785832ydp2655827ddivtagdefaultwrapper" style="font-size:12pt;"><br clear="none">
                        </span></font></span></div>
                  <div><span><font size="3" face="Calibri,Helvetica,sans-serif" color="black"><span id="ydp57220ce6yiv8671785832ydp2655827ddivtagdefaultwrapper" style="font-size:12pt;">I just
                          installed wien2k and it seems that the
                          installation went well. So I decided to test
                          the software reproducing the example from the
                          wien2k userguide about TiC. I followed all the
                          steps as indicated, the properties for the
                          DOS, electron charge and X-ray analysis worked
                          well but when I tried the band structured of
                          TiC the plot was not shown properly. According
                          to Dr. Blaha I did not generate the k-mesh or
                          did not executed x lapw1- band (which I did).
                          After generating the file k-band_list I
                          executed</span></font></span> the <b>x lapw1
                      -band. </b>But I hadn't noticed an error that
                    reads:</div>
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              <span><span id="ydp57220ce6yiv8671785832ydpc0b320fbdivtagdefaultwrapper" style="font-size:12pt;">
                  </span></span><pre style="margin-top:14pt;margin-bottom:14pt;">At line 75 of file modules_tmp_.F (unit = 5, file = 'israelperez.in1c')
Fortran runtime error: End of file
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command   /home/israelperez/Apps/Wien2k/lapw1c lapw1.def   failed
</pre>
                  <div>
                    <div>I have no idea what this error is about. I am
                      attaching the corresponding files for reference.
                      The executable lapwc and <span><span><span id="ydp57220ce6yiv8671785832ydpc0b320fbdivtagdefaultwrapper" style="font-size:12pt;">lapw1.def</span></span></span>
                      exist in the Wien2k directory but 
                      israelperez.in1c were created in a different
                      directory (i.e. israelperez, the home directory)
                      what can I do?<br clear="none">
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                    <div>Another problem is that<span><font size="3" face="Calibri,Helvetica,sans-serif" color="black"><span id="ydp57220ce6yiv8671785832ydp55d08d0bdivtagdefaultwrapper" style="font-size:12pt;"> I
                            created another user account (where wien2k
                            is isntalled) and run userconfig_lapw1
                            for this account. My question here is:
                            should I run w2web and generate a new port
                            for each new user after executing
                            userconfig_lapw1? This is what I actually
                            did, as of now I am using one port for the
                            admin and another port for the
                            new user; is this ok or there is a way to
                            use the same port for all users?</span></font></span><br clear="none">
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                    </div>
                    <div>I would appreciate any comments you may have. <br clear="none">
                    </div>
                    <div><br clear="none">
                    </div>
                    <div>Best regards<br clear="none">
                    </div>
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            <div class="ydp57220ce6yiv8671785832ydpa1abf58fsignature"><font style="font-family:bookman old style, new york, times, serif;" size="2"><span style="font-family:verdana, helvetica, sans-serif;">Israel</span><br clear="none">
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    </blockquote></div>
  </div></div><div class="ydp57220ce6yqt1818355708" id="ydp57220ce6yqt18035">_______________________________________________<br clear="none">Wien mailing list<br clear="none"><a shape="rect" href="mailto:Wien@zeus.theochem.tuwien.ac.at" rel="nofollow" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br clear="none"><a shape="rect" href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="nofollow" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br clear="none">SEARCH the MAILING-LIST at:  <a shape="rect" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="nofollow" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br clear="none"></div></div>
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