[QE-users] MPI error

[Lorenzo Paulatto]

Nevermind, my monitor was playing tricks on me.

The actual problem is the line just before "ATOMIC_POSITIONS" which is 
not empty, but contains several TAB characters. Remove it and the input 
will work

hth

On 15/07/2024 09:49, Lorenzo Paulatto wrote:
>
> Hello,
>
> if I understand correctly, you used the dash character «—» instead of 
> minus sign «-» in many places all over the file.
>
> On 15/07/2024 08:05, Suraj P wrote:
>> Dear QE users,
>>
>> Im trying to do a relaxation calculation of a Copper unit cell doped with Nickel. 75 % of the atoms are doped with Nickel and the remaining atoms are Copper.
>> During the vc-relax calculation, Im getting an error message as follows, and the calculation gets automatically terminated:
>> ______________________________________________________________________________________________
>>
>>   forrtl: severe (24): end-of-file during read, unit -5, file Internal List-Directed Read
>> Image              PC                Routine            Line        Source
>> pw.x               0000000000FE39AB  Unknown               Unknown  Unknown
>> pw.x               00000000010143B2  Unknown               Unknown  Unknown
>> pw.x               0000000001013138  Unknown               Unknown  Unknown
>> pw.x               0000000000A03FCC  read_cards_module         135  read_cards.f90
>> pw.x               00000000009230B6  read_input_mp_rea          67  read_input.f90
>> pw.x               000000000040BF62  MAIN__                     84  pwscf.f90
>> pw.x               000000000040BDD2  Unknown               Unknown  Unknown
>> libc-2.17.so       00007F893BB0A555  __libc_start_main     Unknown  Unknown
>> pw.x               000000000040BCE9  Unknown               Unknown  Unknown
>> ______________________________________________________________________________
>>
>>
>> I have attached the input and output files herewith. Kindly help me in troubleshooting this issue.
>> Im using quantum_espresso-6.8 and openmpi-5.0.3 compiler.
>>
>> Thanks regards
>> Suraj
>> Research student,IIT kharagpur
>>
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> -- 
> Dr. Lorenzo Paulatto
> IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
> phone: +33 (0)1 442 79822 / skype: paulatz
> http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
> 23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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