<div dir="auto">Ok I'll try that, thank you<div dir="auto">But I've used the same input before in Ubuntu only but on CPU parallelized QE and it worked fine. I've been using the same format for a long time now.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 30 May 2020, 5:52 pm Pietro Bonfa, <<a href="mailto:pietro.bonfa@unipr.it">pietro.bonfa@unipr.it</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">I see carriage returns in your input file.<br>
<br>
Try removing them with something like<br>
<br>
cat <a href="http://input.in" rel="noreferrer noreferrer" target="_blank">input.in</a> | dos2unix -U > <a href="http://clean_input.in" rel="noreferrer noreferrer" target="_blank">clean_input.in</a><br>
<br>
or other methods (*)<br>
<br>
Best regards,<br>
Pietro<br>
<br>
* <a href="https://stackoverflow.com/questions/800030/remove-carriage-return-in-unix" rel="noreferrer noreferrer" target="_blank">https://stackoverflow.com/questions/800030/remove-carriage-return-in-unix</a><br>
<br>
On 5/30/20 2:09 PM, Yuvam Bhateja wrote:<br>
> No no...<br>
> It was before position<br>
> Apparently, all the cards are getting ignored<br>
> I've attached the input and output files.<br>
> <br>
> On Sat, 30 May 2020, 5:36 pm Lorenzo Paulatto, <<a href="mailto:paulatz@gmail.com" target="_blank" rel="noreferrer">paulatz@gmail.com</a> <br>
> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank" rel="noreferrer">paulatz@gmail.com</a>>> wrote:<br>
> <br>
> Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?<br>
> <br>
> -- <br>
> Lorenzo Paulatto<br>
> <br>
> On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <<a href="mailto:yuvamb16@gmail.com" target="_blank" rel="noreferrer">yuvamb16@gmail.com</a><br>
> <mailto:<a href="mailto:yuvamb16@gmail.com" target="_blank" rel="noreferrer">yuvamb16@gmail.com</a>>> wrote:<br>
> <br>
> Hey,<br>
> I am running my vc-relax calculation on google colab through<br>
> cuda compiled QE and it is showing error like -<br>
> Serial multi-threaded version, running on 1 processor cores Fft<br>
> bands division: nmany = 1 Reading input from <a href="http://espresso.opt.in" rel="noreferrer noreferrer" target="_blank">espresso.opt.in</a><br>
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> ignored ignored ignored ignored ignored ignored ignored ignored<br>
> ignored ignored ignored ignored ignored ignored ignored<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> Error in routine card_atomic_positions (2): ATOMIC_SPECIES must<br>
> be present before<br>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
> stopping ... Warning: ieee_inexact is signaling 1<br>
> <br>
> I tried some other calculations and a relax calc of lesser atoms<br>
> (23 atoms) also give same error but scf cal of 2 Si atoms works<br>
> successfully.<br>
> <br>
> Please, someone, help<br>
> Regards Yuvam<br>
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