<div><font size="2">Dear wien2k experts,</font></div><div><font size="2"><br></font></div><div><font size="2">I am using version 18.2 of wien2k on computer cluster of our group (LSF job management), the installation of wien2k is OK (including the fine grained parallelization) because of no error message in compile.msg. Now, I can run K-point parallel, I am lack of the knowledge about shell and the script is asking from g</font><span style="font-size: 14px;">ood-hearted person.</span></div><div><font size="2"><br></font></div><div><font size="2">The "on the fly" .machines file is generated by the following in the script:</font></div><div><font size="2"><br></font></div><div><p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">#make .machines file</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="background-color: rgb(255, 255, 255);"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;">echo</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures;">'</span><span style="font-variant-ligatures: no-common-ligatures">granularity:1</span><span style="font-variant-ligatures: no-common-ligatures;">'</span><span style="font-variant-ligatures: no-common-ligatures"> </span><span style="font-variant-ligatures: no-common-ligatures;">></span><span style="font-variant-ligatures: no-common-ligatures;">.machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="background-color: rgb(255, 255, 255);"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;">echo</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">"</span><span style="font-variant-ligatures: no-common-ligatures;">lapw0:</span><span style="font-variant-ligatures: no-common-ligatures;">"</span><span style="font-variant-ligatures: no-common-ligatures">`</span><span style="font-variant-ligatures: no-common-ligatures;">echo</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">$LSB_HOSTS</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">|cut -d</span><span style="font-variant-ligatures: no-common-ligatures;">"</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">"</span><span style="font-variant-ligatures: no-common-ligatures"> -f1`</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">>></span><span style="font-variant-ligatures: no-common-ligatures;"> .machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="background-color: rgb(255, 255, 255);"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;">for</span><span style="font-variant-ligatures: no-common-ligatures;"> i </span><span style="font-variant-ligatures: no-common-ligatures;">in</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">`</span><span style="font-variant-ligatures: no-common-ligatures;">echo</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures">$LSB_HOSTS`</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">do</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="background-color: rgb(255, 255, 255);"><font size="2"><span style="font-variant-ligatures: no-common-ligatures">     </span><span style="font-variant-ligatures: no-common-ligatures;">echo</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">"</span><span style="font-variant-ligatures: no-common-ligatures;">1:</span><span style="font-variant-ligatures: no-common-ligatures;">"</span><span style="font-variant-ligatures: no-common-ligatures;">$i</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">>></span><span style="font-variant-ligatures: no-common-ligatures"> .machines</span></font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">done</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="background-color: rgb(255, 255, 255);"><font size="2"><span style="font-variant-ligatures: no-common-ligatures;">echo</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">'</span><span style="font-variant-ligatures: no-common-ligatures;">extrafine:1</span><span style="font-variant-ligatures: no-common-ligatures;">'</span><span style="font-variant-ligatures: no-common-ligatures;"> </span><span style="font-variant-ligatures: no-common-ligatures;">>></span><span style="font-variant-ligatures: no-common-ligatures;">.machines</span></font></span></p><p style="margin: 0px; line-height: normal;"><span style="background-color: rgb(255, 255, 255);"><span style="font-variant-ligatures: no-common-ligatures;"><font size="2"><br></font></span></span></p><p style="margin: 0px; line-height: normal;"><font size="2">As a example, if I use one node (28 core), the .machines file is as following:</font></p><p style="margin: 0px; line-height: normal;"><font size="2"><br></font></p><p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">granularity:1</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">lapw0:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">1:c021</font></span></p>
<p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">extrafine:1</font></span></p><p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2"><br></font></span></p><p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2">The K-point parallel is OK.</font></span></p><p style="margin: 0px; line-height: normal;"><span style="font-variant-ligatures: no-common-ligatures; background-color: rgb(255, 255, 255);"><font size="2"><br></font></span></p><p style="margin: 0px; line-height: normal;"><font size="2">Now I have to use the MPI parallel, I can not find the corresponding script using on LSF job management system. After reading the 5.5 chapter of UG several times and the GAQ page (http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html), I was really confused. I don't know what the content should be in .machines files, not to mention the script. </font><span style="font-size: small;">Unluckily, I get no help from the cluster engineer.</span></p><p style="margin: 0px; line-height: normal;"><font size="2"><br></font></p><p style="margin: 0px; line-height: normal;"><font size="2">Does the command "mpirun run_lapw ....."  launch the job?  Should the "-p" option be used ?</font></p><p style="margin: 0px; line-height: normal;"><font size="2"><br></font></p><p style="margin: 0px; line-height: normal;"><font size="2">I believe that there is no big differences on same job management system. I can't find the script </font><span style="font-size: small;">using on LSF job management system</span><span style="font-size: small;"> in mail-listing and I know that prof. Peter Blaha is bored with similar questions.</span></p><p style="margin: 0px; line-height: normal;"><font size="2"><br></font></p><p style="margin: 0px; line-height: normal;"><font size="2">Here, I just want someone can share MPI parallel script on LSF job management system with me, I highly appreciated that. </font></p></div><div><font size="2"><br></font></div><div><font editorwarp__="1" style="display: inline; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0); font-weight: normal; font-style: normal;" size="2"><p style="margin: 0px; line-height: normal; color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0); display: block; font-weight: normal; font-style: normal;">Looking forward to your reply.</p></font></div><div><font size="2"><br></font></div><div><font size="2">regards,</font></div><div><font size="2"><br></font></div><div><font size="2">Min Lin, </font></div><div><font size="2">phd student in China, Xiamen university, department of chemistry.</font></div><div><font size="2">E-mail address: 2236673859@qq.com</font></div><div><font size="2"><br></font></div><div><br></div>