[QE-users] users Digest, Vol 190, Issue 21

Ivan Carnimeo icarnimeo at sissa.it
Wed May 24 09:28:00 CEST 2023 

Hi,
from the configure line you reported it seems you are using ftn compiler (F90=ftn MPIF90=ftn) with cuda taken from nvhpc (--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda)...

Ivan



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Subject: users Digest, Vol 190, Issue 21

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Today's Topics:

   1. [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched
      directive (Siwakorn Sukharom)
   2. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched
      directive (Paolo Giannozzi)
   3. Re: [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched
      directive (Siwakorn Sukharom)
   4. R: [QE-GPU] compilation issue :   NVFORTRAN-F-1225-Unmatched
      directive (Pietro Davide Delugas)


----------------------------------------------------------------------

Message: 1
Date: Tue, 23 May 2023 04:47:25 +0000
From: Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
To: "users at lists.quantum-espresso.org"
        <users at lists.quantum-espresso.org>
Subject: [QE-users] [QE-GPU] compilation issue :
        NVFORTRAN-F-1225-Unmatched      directive
Message-ID: <fbfc651c63ea402fbfa334a08e3f63c0 at ncr.nstda.or.th>
Content-Type: text/plain; charset="windows-1252"

I try to compile QE for gpu. My HPC system is AMD EPYC? 7713 + Nvidia A100, and it is based on Cray programming environment. For compilation, i used nvhpc/22.7 + cray-mpich + cray-fftw


For configure i use this and edit in make.inc later

./configure --enable-parallel --with-scalapack=no \
CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn MPIF90=ftn \
FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \
--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 --with-cuda-runtime=11.7 --enable-openmp \


Here is my make.inc

https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing


The error when I compiled is


ftn -O1   -D__FFTW3 -D__CUDA -D__MPI  -cuda -gpu=cc80,cuda11.7 -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/include -acc -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I. -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//include -I/opt/cray/pe/fftw/3.3.10.3/x86_milan/include -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//upflib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//XClib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//Modules -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//FFTXlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//LAXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//UtilXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//MBD -I/lustrefs/disk/project/thaisc/siwakorn/QE/ins
 tall/qe-7.2_gpu//KS_Solvers  -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o
NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)
NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted
make[2]: *** [../../make.inc:16: drhoc.o] Error 2
make[2]: *** Waiting for unfinished jobs....

any suggestion?




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Message: 2
Date: Tue, 23 May 2023 08:28:21 +0200
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] [QE-GPU] compilation issue :
        NVFORTRAN-F-1225-Unmatched directive
Message-ID: <3140e4d3-71d0-cbca-cdc6-51ed8d629842 at uniud.it>
Content-Type: text/plain; charset=UTF-8; format=flowed

On 23/05/2023 06:47, Siwakorn Sukharom wrote:

> /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/
> /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/

go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there

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


------------------------------

Message: 3
Date: Tue, 23 May 2023 06:53:20 +0000
From: Siwakorn Sukharom <siwakorn.suk at ncr.nstda.or.th>
To: Paolo Giannozzi <paolo.giannozzi at uniud.it>, Quantum ESPRESSO users
        Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] [QE-GPU] compilation issue :
        NVFORTRAN-F-1225-Unmatched directive
Message-ID: <ec45fd94137f48bb8e01e0bfeb3456ff at ncr.nstda.or.th>
Content-Type: text/plain; charset="us-ascii"


line 90 in drhoc_tmp.f90
https://drive.google.com/file/d/1o7kLvFoCqitx803Qz_xCyTGYqG_LzbSm/view?usp=sharing
is

!$acc end data

I can't tell what is wrong there, but is it because there is no corresponding !$acc data directive that would start a data region?


________________________________
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Sent: Tuesday, May 23, 2023 1:28:21 PM
To: Quantum ESPRESSO users Forum
Cc: Siwakorn Sukharom
Subject: Re: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive

On 23/05/2023 06:47, Siwakorn Sukharom wrote:

> /NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)/
> /NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted/

go to line 90 of PW/src/drhoc_tmp.f90 and see what is wrong there

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

________________________________

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------------------------------

Message: 4
Date: Tue, 23 May 2023 06:53:55 +0000
From: Pietro Davide Delugas <pdelugas at sissa.it>
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: [QE-users] R: [QE-GPU] compilation issue :
        NVFORTRAN-F-1225-Unmatched      directive
Message-ID:
        <AM6PR0702MB3768821398BC222A50644EE6AF409 at AM6PR0702MB3768.eurprd07.prod.outlook.com>

Content-Type: text/plain; charset="windows-1252"

As the compiler is compiling a _tmp file, you are most likely using cpp or some external preprocessor.
You should check that the preprocessing is done by the nvfortran compiler with the -acc option passed.


Otherwise,  you can try adding by hand the -D_OPENACC to the DFLAGS on MANUAL_DFLAGS variables in the "make.inc"  file

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: marted? 23 maggio 2023 06:47
A: users at lists.quantum-espresso.org <users at lists.quantum-espresso.org>
Oggetto: [QE-users] [QE-GPU] compilation issue : NVFORTRAN-F-1225-Unmatched directive


I try to compile QE for gpu. My HPC system is AMD EPYC? 7713 + Nvidia A100, and it is based on Cray programming environment. For compilation, i used nvhpc/22.7 + cray-mpich + cray-fftw


For configure i use this and edit in make.inc later

./configure --enable-parallel --with-scalapack=no \
CC=cc CXX=CC FC=ftn F77=ftn F90=ftn MPICC=cc MPICXX=CC MPIF77=ftn MPIF90=ftn \
FFT_LIBS="-L$FFTW_ROOT/lib -lfftw3" \
--with-cuda=/opt/nvidia/hpc_sdk/Linux_x86_64/22.7/cuda --with-cuda-cc=80 --with-cuda-runtime=11.7 --enable-openmp \


Here is my make.inc

https://drive.google.com/file/d/1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH/view?usp=sharing


The error when I compiled is


ftn -O1   -D__FFTW3 -D__CUDA -D__MPI  -cuda -gpu=cc80,cuda11.7 -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/include -acc -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//external/devxlib/src -I. -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//include -I/opt/cray/pe/fftw/3.3.10.3/x86_milan/include -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//upflib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//XClib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//Modules -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//FFTXlib/src -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//LAXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//UtilXlib -I/lustrefs/disk/project/thaisc/siwakorn/QE/install/qe-7.2_gpu//MBD -I/lustrefs/disk/project/thaisc/siwakorn/QE/ins
 tall/qe-7.2_gpu//KS_Solvers  -I../../dft-d3/ -c drhoc_tmp.f90 -o drhoc.o
NVFORTRAN-F-1225-Unmatched directive END - DATA. (drhoc_tmp.f90: 90)
NVFORTRAN/x86-64 Linux 22.7-0: compilation aborted
make[2]: *** [../../make.inc:16: drhoc.o] Error 2
make[2]: *** Waiting for unfinished jobs....

any suggestion?




________________________________

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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