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

Louis Stuber lstuber at nvidia.com
Tue Oct 20 17:52:42 CEST 2020 

Dear Sitangshu,

Libcuda.so should be in this directory:

/usr/local/cuda/lib64/stubs/

Can you check that this directory exists on your system and contains libcuda.so ? Alternatively you might have it there: /apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/lib64/stubs/

Then you can use the LIBS variable to pass it to QE.

So that should be in your case:

./install/configure CC=pgcc F77=pgf90 FC=pgf90 F90=pgf90 MPIF90=mpif90 --with-cuda=/usr/local/cuda --with-cuda-runtime=9.2 --with-cuda-cc=70 --enable-openmp LIBS=-L/usr/local/cuda/lib64/stubs/

I am not sure if NVHPC supports CUDA 9. Alternatively, you might want to try with CUDA 11 if your system has a recent GPU driver:

export CUDADIR=/apps/compilers/pgi/2020/Linux_x86_64/20.9/cuda/
./configure --with-cuda=$CUDADIR --with-cuda-runtime=11.0 --with-cuda-cc=70 --enable-openmp --with-scalapack=no LIBS="-L$CUDADIR/../math_libs/lib64 -L$CUDADIR/lib64/stubs/"

Regards,
Louis


From: users <users-bounces at lists.quantum-espresso.org> On Behalf Of Sitangshu Bhattacharya
Sent: Tuesday, October 20, 2020 5:37 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, 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/
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