[QE-users] R: R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

[Pietro Davide Delugas]

The  "__GPU_MPI" flag is not strictly necessary to compile and run the MPI parallel versions with GPU.
It only enables more efficient communications when the MPI library has been compiled with the necessary support for GPU-aware communications. The only essential flag for MPI is the  -D__MPI.
The failure's origin might be that your MPI library lacks such support. But you had better ask your system administrator about this.

You can remove the GPU_MPI flag and see if the code works.

Hope it helps
Pietro
________________________________
Da: users <users-bounces at lists.quantum-espresso.org> per conto di Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
Inviato: giovedì 25 maggio 2023 06:34
A: Paolo Giannozzi <paolo.giannozzi at uniud.it>; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Oggetto: Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive


Now, I can compiled GPU version for QE 7.2. Thank you for the suggestion. It can run fine on 1 gpu. However, I still having a problem with running multiple gpus. I have added the --with-cuda-mpi=yes during the configuration, and I can see that there is -D__GPU_MPI tag on DFLAGS in make.inc


When compiled and run on multiple gpus, I get the error message below:


%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine  fft_buffers (4):
  Allocation failed
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...
MPICH ERROR [Rank 0] [job id 77558.0] [Thu May 25 11:11:15 2023] [x1000c2s0b0n1] - Abort(4) (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 4) - process 0

aborting job:
application called MPI_Abort(MPI_COMM_WORLD, 4) - process 0

What is happening?

________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Wednesday, May 24, 2023 1:05:38 PM
To: Siwakorn Sukharom; Quantum ESPRESSO users Forum
Subject: Re: [QE-users] R: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

On 24/05/2023 05:47, Siwakorn Sukharom wrote:
>
> I have added -D__OPENACC to DFLAGS for QE 7.2 and 7.1

"-D_OPENACC", with one underscore

Paolo

. The compilation
> was failed for QE 7.2, but success for QE 7.1. The https://linkprotect.cudasvc.com/url?a=https%3a%2f%2fmake.inc&c=E,1,RCjygUVrHz_y_vPiylqafXnFbjj3qIZgqer4PcMPTMAL1nWOb0F2WH7i2o4bEwXkmPY9pBKdip8024dPJMlrqTn00xrWzoEusar_ykVw&typo=1 is almost
> the same.
>
> ------------------------------------------------------------------------
> *From:* Paolo Giannozzi <paolo.giannozzi at uniud.it>
> *Sent:* Tuesday, May 23, 2023 5:29:09 PM
> *To:* Quantum ESPRESSO users Forum; Siwakorn Sukharom
> *Subject:* Re: [QE-users] R: [QE-GPU] compilation issue :
> NVFORTRAN-F-1225-Unmatched directive
> On 5/23/23 12:13, Siwakorn Sukharom wrote:
>
>> I can successfully compile on QE version 7.1, but not 7.2. The error
>> is still the same. Will focus on 7.1 instead.
>
> Not a good idea. You just need to add _OPENACC to DFLAGS (something that
> the Cray compiler should take care of, but it doesn't).
>
> Paolo
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
>
> ------------------------------------------------------------------------
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216

________________________________

Disclaimer:

This e-mail and any files transmitted with it may contain confidential and proprietary information of the National Science and Technology Development Agency (NSTDA), Thailand. They are intended solely for the use of the addressed individuals or entities. If you are not the intended recipient, you are required to immediately delete this e-mail and its contents from your system. Any disclosure, distribution, or action based upon the contents of this e-mail is strictly prohibited. Any views or opinions presented in this e-mail are solely those of the sender and do not necessarily represent those of NSTDA. NSTDA does not accept any responsibility for the content of this message or the consequences of any actions taken on the basis of the information provided. NSTDA accepts no liability for any damage caused by any virus or malware which may be inserted in this e-mail during transmission.
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