[QE-users] MPI error

[Paolo Giannozzi]

Dear Suraj, it's not a "MPI error": it is an error reading the input 
data, notably one of the "cards". There is nothing obviously wrong in 
your data, but consider that errors can be produced by bad characters, 
DOS CR-LF characters, missing EOL (end-of-line) in the last line, ...

PAolo

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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
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