[QE-users] information about PGI compiler v20+ download

Louis Stuber lstuber at nvidia.com
Thu Nov 5 14:31:20 CET 2020 

Hi Shitangshu,

Are you familiar with docker ? There is a QE-GPU 6.6a1 container on NGC that is fairly well optimized and is super easy to run.

docker run --gpus all -it nvcr.io/hpc/quantum_espresso:v6.6a1

Regards,
Louis

From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Sitangshu Bhattacharya
Sent: Thursday, November 5, 2020 2:10 PM
To: Quantum Espresso users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] information about PGI compiler v20+ download

External email: Use caution opening links or attachments

Dear Louis and Pierto,

Thanks for your effort in this... Infact, I tried with cuda 10.2 and with the version offered by Peirto: https://gitlab.com/QEF/q-e-gpu/-/archive/hotfix/q-e-gpu-hotfix.tar.bz2
$ ./install/configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/ --with-cuda-runtime=10.2 --with-cuda-cc=70 --enable-openmp --with-scalapack=no LIBS=-L/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda//lib64 -L/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda//lib64/stubs/

Both compilation and make pw are successfully installed. But now it seems that when I try to run the job, the binary doesn't get loaded on the gpu processor, so no output/report file is generated.
After scratching my head for a long time, eventually, I came down to 6.1 version, which is now running smoothly, no problem...

But I will try on the 6.6a1 and will let you know soon.

Thanks!
Sitangshu





On Mon, Nov 2, 2020 at 12:22 PM Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:
Hi Paulo and Louis,
Thanks for your advice, I got the config done with this!:

module load codes/cuda/10.2
module load compilers/pgi/2020
export CUDADIR=/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/
./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=$CUDADIR --with-cuda-runtime=10.2 --with-cuda-cc=70 --enable-openmp --with-scalapack=no LIBS="-L$CUDADIR/lib64/ -L$CUDADIR/lib64/stubs/"

However, while doing the make pw, I am getting the following error:

NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3924)
NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3932)
NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3932)
NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3932)
NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3942)
NVFORTRAN-S-0519-More than one device-resident object in assignment (device_util_tmp.f90: 3950)
  0 inform,   0 warnings,  14 severes, 0 fatal for sp_dev_mat_upd_dmd_c2d
make[1]: *** [device_util.o] Error 2
make[1]: Leaving directory `/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2/UtilXlib'
make: *** [libutil] Error 1

Please suggest...

With regards,
Sitangshu






On Thu, Oct 29, 2020 at 11:13 AM Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:
Dear Louis,

Thanks for your suggestion. I made the changes as you suggested, but some other compiling error in line 92 is constantly appearing.
I am attaching the config.log file for you to check please...

Regards,
Sitangshu

On Tue, Oct 20, 2020 at 9:06 PM Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:
Dear Louis, many thanks for your help, I am attaching the log file...

Regards
Sitangshu

On Tue, Oct 20, 2020 at 8:33 PM Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:
Hi Peirto, I tried to run the QE config file after installing the pgi compiler (20.9). It seems that pgifortran issue is now solved, but stuck with libcuda:
Please let me know...
Thanks,
Sitangshu

[root at agni q-e-gpu-qe-gpu-6.6a2]# ./configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/usr/local/cuda/bin --with-cuda-runtime=9.2 --with-cuda-cc=70 --enable-openmp

checking build system type... x86_64-pc-linux-gnu

checking ARCH... x86_64

checking setting AR... ... ar

checking setting ARFLAGS... ... ruv

checking whether the Fortran compiler works... yes

checking for Fortran compiler default output file name... a.out

checking for suffix of executables...

checking whether we are cross compiling... no

checking for suffix of object files... o

checking whether we are using the GNU Fortran compiler... no

checking whether pgf90 accepts -g... yes

configure: WARNING: F90 value is set to be consistent with value of MPIF90

checking for mpif90... mpif90

checking whether we are using the GNU Fortran compiler... no

checking whether mpif90 accepts -g... yes

checking version of mpif90... nvfortran 20.9-0

checking for Fortran flag to compile .f90 files... none

setting F90... nvfortran

setting MPIF90... mpif90

checking whether we are using the GNU C compiler... yes

checking whether pgcc accepts -g... yes

checking for pgcc option to accept ISO C89... none needed

setting CC... pgcc

setting CFLAGS... -fast -Mpreprocess

checking whether we are using the GNU Fortran 77 compiler... no

checking whether pgf90 accepts -g... yes

setting F77... pgf90

using F90... nvfortran

setting FFLAGS... -O1

setting F90FLAGS... $(FFLAGS)

setting FFLAGS_NOOPT... -O0

setting CPP... cpp

setting CPPFLAGS... -P -traditional -Uvector

setting LD... mpif90

setting LDFLAGS...

checking for Fortran flag to compile .f90 files... (cached) none

checking whether Fortran compiler accepts -Mcuda... yes

checking for nvcc... /apps/compilers/pgi/2020/Linux_x86_64/20.9/compilers/bin/nvcc

checking whether nvcc works... no

configure: WARNING: CUDA compiler has problems.

checking for cuInit in -lcuda... no

configure: error: in `/data_hpc/home/sitanshu/softwares/q-e-gpu-qe-gpu-6.6a2':

configure: error: Couldn't find libcuda

On Sun, Oct 18, 2020 at 12:50 PM Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:
Thank you Peitro, but the link only tells about nvhpc. I couldn't get the pgi compilers there...

Regards,
Sitangshu

On Sun, Oct 18, 2020 at 12:14 PM Sitangshu Bhattacharya <sitangshu at iiita.ac.in<mailto:sitangshu at iiita.ac.in>> wrote:
Dear all,

I am in search of a pgi compiler V20+ to run QE on a V100 GPU. I looked in the nvidia and pgi websites, but it seems some sort of tie up is needed between the guest and pgi organizations. As this may take some time, may I know if there are any quick download links...?


Regards,
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/


--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/


--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/


--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/


--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/


--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/


--
**********************************************
Sitangshu Bhattacharya (সিতাংশু ভট্টাচার্য), Ph.D
Assistant Professor,
Room No. 2221, CC-1,
Electronic Structure Theory Group,
Department of Electronics and Communication Engineering,
Indian Institute of Information Technology-Allahabad
Uttar Pradesh 211 012
India
Telephone: 91-532-2922000 Extn.: 2131
Web-page: http://profile.iiita.ac.in/sitangshu/
Institute: http://www.iiita.ac.in/
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