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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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....@ncr.nstda.or.th>
To: "users@lists.quantum-espresso.org"
<users@lists.quantum-espresso.org>
Subject: [QE-users] [QE-GPU] compilation issue :
NVFORTRAN-F-1225-Unmatched directive
Message-ID: <fbfc651c63ea402fbfa334a08e3f6...@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
<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb3334e6e6c19420adc7608db5c287d1a%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638205101230739304%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=uuHcgak3%2BZ%2Bqnvf2TgBRYe6pKzVqxV45fLL6fVlt%2Bg8%3D&reserved=0>
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.gianno...@uniud.it>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Subject: Re: [QE-users] [QE-GPU] compilation issue :
NVFORTRAN-F-1225-Unmatched directive
Message-ID: <3140e4d3-71d0-cbca-cdc6-51ed8d629...@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....@ncr.nstda.or.th>
To: Paolo Giannozzi <paolo.gianno...@uniud.it>, Quantum ESPRESSO users
Forum <users@lists.quantum-espresso.org>
Subject: Re: [QE-users] [QE-GPU] compilation issue :
NVFORTRAN-F-1225-Unmatched directive
Message-ID: <ec45fd94137f48bb8e01e0bfeb345...@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
<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1o7kLvFoCqitx803Qz_xCyTGYqG_LzbSm%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb3334e6e6c19420adc7608db5c287d1a%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638205101230739304%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=RuPmgGgHsoHQJc4qfRmz1cfe09vMld0n093sfser5n8%3D&reserved=0>
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.gianno...@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
________________________________
Disclaimer:
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------------------------------
Message: 4
Date: Tue, 23 May 2023 06:53:55 +0000
From: Pietro Davide Delugas <pdelu...@sissa.it>
To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org>
Subject: [QE-users] R: [QE-GPU] compilation issue :
NVFORTRAN-F-1225-Unmatched directive
Message-ID:
<am6pr0702mb3768821398bc222a50644ee6af...@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-boun...@lists.quantum-espresso.org> per conto di
Siwakorn Sukharom <siwakorn....@ncr.nstda.or.th>
Inviato: marted? 23 maggio 2023 06:47
A: users@lists.quantum-espresso.org <users@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
<https://eur01.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdrive.google.com%2Ffile%2Fd%2F1HfVtuRXsburug_Ks6wcsSDwrA6m0QHaH%2Fview%3Fusp%3Dsharing&data=05%7C01%7Cpaolo.giannozzi%40uniud.it%7Cb3334e6e6c19420adc7608db5c287d1a%7C6e6ade15296c4224ac581c8ec2fd53a8%7C0%7C0%7C638205101230739304%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=uuHcgak3%2BZ%2Bqnvf2TgBRYe6pKzVqxV45fLL6fVlt%2Bg8%3D&reserved=0>
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
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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
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or malware which may be inserted in this e-mail during transmission.
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------------------------------
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