[QE-users] [QE-GPU] Input is ignored in vc-relax calculation

[Pietro Bonfa]

I see carriage returns in your input file.

Try removing them with something like

cat input.in |  dos2unix -U > clean_input.in

or other methods (*)

Best regards,
Pietro

* https://stackoverflow.com/questions/800030/remove-carriage-return-in-unix

On 5/30/20 2:09 PM, Yuvam Bhateja wrote:
> No no...
> It was before position
> Apparently, all the cards are getting ignored
> I've attached the input and output files.
> 
> On Sat, 30 May 2020, 5:36 pm Lorenzo Paulatto, <paulatz at gmail.com 
> <mailto:paulatz at gmail.com>> wrote:
> 
>     Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?
> 
>     -- 
>     Lorenzo Paulatto
> 
>     On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <yuvamb16 at gmail.com
>     <mailto:yuvamb16 at gmail.com>> wrote:
> 
>         Hey,
>         I am running my vc-relax calculation on google colab through
>         cuda compiled QE and it is showing error like -
>         Serial multi-threaded version, running on 1 processor cores Fft
>         bands division: nmany = 1 Reading input from espresso.opt.in
>         <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fespresso.opt.in%2F&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913894320&sdata=PInYxVdtxvzbdx5c79w2B%2FwsJbXP74JhIdJZvl0S0Tc%3D&reserved=0>
>         ignored ignored ignored ignored ignored ignored ignored ignored
>         ignored ignored ignored ignored ignored ignored ignored
>         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         Error in routine card_atomic_positions (2): ATOMIC_SPECIES must
>         be present before
>         %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>         stopping ... Warning: ieee_inexact is signaling 1
> 
>         I tried some other calculations and a relax calc of lesser atoms
>         (23 atoms) also give same error but scf cal of 2 Si atoms works
>         successfully.
> 
>         Please, someone, help
>         Regards Yuvam
>         _______________________________________________
>         Quantum ESPRESSO is supported by MaX
>         (www.max-centre.eu/quantum-espresso
>         <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913894320&sdata=9YCV0xRuvnCFgdqqDy7Wo7pyzvpPUUBojQtCll9TPgM%3D&reserved=0>)
>         users mailing list users at lists.quantum-espresso.org
>         <mailto:users at lists.quantum-espresso.org>
>         https://lists.quantum-espresso.org/mailman/listinfo/users
>         <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913904317&sdata=q7HLiaUMatdMDZ4DKEZUcDWcccOD%2FvsRbk64PA391nc%3D&reserved=0>
> 
>     _______________________________________________
>     Quantum ESPRESSO is supported by MaX
>     (www.max-centre.eu/quantum-espresso
>     <https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913904317&sdata=b7ASeYy%2BuQYFKZiEamDrEj09eseS7nE5dDxPNC4VZ54%3D&reserved=0>)
>     users mailing list users at lists.quantum-espresso.org
>     <mailto:users at lists.quantum-espresso.org>
>     https://lists.quantum-espresso.org/mailman/listinfo/users
>     <https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913914311&sdata=otOvL01DE7bGUFGdRWhbTMfkFJLIeFFPPjpWu3P9rNk%3D&reserved=0>
> 
> 
> _______________________________________________
> Quantum ESPRESSO is supported by MaX (https://eur01.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2Fquantum-espresso&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913934304&sdata=8R2BlfnNhNmJVraEfuY%2By0HyEoC9Bc3h1wwFkz77usM%3D&reserved=0)
> users mailing list users at lists.quantum-espresso.org
> https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=02%7C01%7Cpietro.bonfa%40unipr.it%7Caa83322239f743dd519b08d804925a85%7Cbb064bc5b7a841ecbabed7beb3faeb1c%7C0%7C0%7C637264373913934304&sdata=ZHn3ra0SuzjvsMQ0DZOJyTC1md9XdboqIYz1SV979Jg%3D&reserved=0
>