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

[Yuvam Bhateja]

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> wrote:

> Did you put ATOMIC_SPECIES after ATOMIC_POSITIONS?
>
> --
> Lorenzo Paulatto
>
> On Fri, 29 May 2020, 19:52 Yuvam Bhateja, <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 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
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