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
X SCUOLA ENERGIE RINNOVABILI 16-21/9/2024 - PRE-ISCRIZIONE
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_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
