Dear QE users and developers,<div><br></div><div>Not having found any mention to execution-time DLASCL errors in the forum archives, I though it would be helpful to share my latest experiences with you. The minimal input file required to run the calculation (and to see the error) is attached. It's a simple bulk cell calculation with noncollinear magnetism and spin-orbit coupling using one of the relativistic PPs provided in the website.</div>
<div><br></div><div>I *sometimes* (the situations in which the error occurs will be detailed afterwards) get the following error in less than 30 seconds of execution time:</div><div><br></div><div><div> Starting wfc are 36 atomic wfcs</div>
<div> ** On entry to DLASCL parameter number 4 had an illegal value</div><div><br></div><div>I'm not at all an expert on BLAS/LAPACK functions but from what I've found on the online documentation, what DLASCL does is to multiply a M x N real matrix by a real scalar that is given in the form of a ration CTO/CFROM. The DLASCL parameter #4 is the double precision variable CFROM which, of course, should be nonzero. Apparently (both from obvious arithmetic and the DLASCL manual entry) that is exactly what happens.</div>
<div><br></div><div>What intrigues me is why this error only shows up in specific Architecture / QE version pairs...</div><div><br></div><div>Situations in which the error ALWAYS shows up:</div><div>- IBM/SP6 @ CINECA (AIX 6.1) running QE 4.3.1 with more than 8 processors</div>
<div>- IBM/SP6 @ CINECA (AIX 6.1) running QE 4.2 with more than 8 processors</div><div><br></div><div>Situations in which the error NEVER shows up:</div><div>- IBM/SP6 @ CINECA (AIX 6.1) running QE 4.1 (tried with up to 32 processors)</div>
<div><div><div>- IBM/SP6 @ CINECA (AIX 6.1) running QE 4.3.1 if I set angle1(1)=0 (tried with up to 32 processors)</div><div>- IBM/SP6 @ CINECA (AIX 6.1) running QE 4.2 if I set angle1(1)=0 (tried with up to 32 processors)</div>
</div><div>- Argo Linux cluster @ ICTP (CentOS 6) running QE 4.3.2 (tried with up to 12 processors)</div><div>- TMC Linux cluster @ UFRJ (Scientific Linux) running QE 4.1 (tried with up to 6 processors)</div><div><br></div>
</div><div>Of course I am already crunching numbers and getting my so-desired results just by switching to the 4.1 version of pw.x (instead of using the newest version as I usually do), but then my last 2 days and nights trying to map the origins of the error would have been useless have I not shared this with you, with the hope someone might have a clue of what's happening. Because I don't have the slightest.</div>
<div><br></div><div>Thanks in advance!</div><div><br></div><div>With my best regards,</div><div>Rodrigo</div><div><pre><span style="font-family:monospace,fixed;font-size:13px">------------------------------</span><span style="font-family:monospace,fixed;font-size:13px">--------------------------</span></pre>
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