FORTRAN ERROR while using GPU

Having trouble compiling the Yambo source? Using an unusual architecture? Problems with the "configure" script? Problems in GPU architectures? This is the place to look.

Moderators: Davide Sangalli, andrea.ferretti, myrta gruning, andrea marini, Daniele Varsano, Conor Hogan, Nicola Spallanzani

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If you have trouble compiling Yambo, please make sure to list:
(1) the compiler (vendor and release: e.g. intel 10.1)
(2) the architecture (e.g. 64-bit IBM SP5)
(3) if the problems occur compiling in serial/in parallel
(4) the version of Yambo (revision number/major release version)
(5) the relevant compiler error message
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Ponnappa
Posts: 10
Joined: Sat Sep 07, 2024 7:26 pm

FORTRAN ERROR while using GPU

Post by Ponnappa » Wed Oct 09, 2024 8:16 pm

Dear Developers,
We where trying to install yambo in GPU using
./configure FC=nvfortran F77=nvfortran CC=nvc CPP="cpp -E" FPP="nvfortran -Mpreprocess -E" --enable-cuda="cuda11.7,cc80" --enable-time-profile
--enable-memory-profile --with-hdf5-path=/opt/cray/pe/hdf5-parallel/1.12.2.3/nvidia/20.7
--with-blas-libs=/c14scratch/hpc_sdk/Linux_x86_64/24.7/REDIST/compilers/lib/libblas.so
--with-lapack-libs=/c14scratch/hpc_sdk/Linux_x86_64/24.7/REDIST/compilers/lib/liblapack.so
--with-fft-path=/opt/cray/pe/fftw/3.3.10.3/x86_milan
--with-libxc-path=/global/common/software/nersc/pm-2021q4/sw/libxc/v5.2.2/alv-gpu MPIFC='ftn' MPIF77='ftn' MPICC='cc' MPICXX='CC'
--enable-par-linalg --enable-hdf5-par-io --enable-open-mp
The compilation is completed. The SAVE folder can we generated using p2y however when trying to use the yambo excecutable we face an error
"Warning: ieee_inexact is signaling
FORTRAN STOP"
We face the same error while trying to run interactively or while using script file.

Kindly let us know the issue which we might be facing. Thank you in advance.

Regards,
Ponnappa K. P.
Ponnappa K. P.
Phd Student
Harish Chadra Research Institute, India

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Nicola Spallanzani
Posts: 66
Joined: Thu Nov 21, 2019 10:15 am

Re: FORTRAN ERROR while using GPU

Post by Nicola Spallanzani » Fri Oct 11, 2024 8:02 am

Dear Ponnappa,
which versione of Yambo have you compiled? From a tarball or from github?

Which is the command that you launched and returns that error?

Best regards,
Nicola
Nicola Spallanzani, PhD
S3 Centre, Istituto Nanoscienze CNR and MaX Center, Italy
MaX - Materials design at the Exascale
http://www.nano.cnr.it
http://www.max-centre.eu

Ponnappa
Posts: 10
Joined: Sat Sep 07, 2024 7:26 pm

Re: FORTRAN ERROR while using GPU

Post by Ponnappa » Fri Oct 11, 2024 11:10 am

Dear Nicola,

We have used yambo 5.2.2 and the tar file was taken from github tar.gz format.

When I launch yambo to generate r_setup file or when i try yambo -gw0 p -g n -r -V par -F gw.in to generate input file and even when I try to run it further using the input file I get the above mentioned error.

If I do the same in a place where SAVE directory is not present then it will produce some default values. It seems there is some problem reading the files (I am not sure).

Regards,
Ponnappa K. P.
Ponnappa K. P.
Phd Student
Harish Chadra Research Institute, India

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