From owner-chemistry@ccl.net Mon Sep 20 15:22:01 2021 From: "Anson Thomas a_thomas:_:cy.iitr.ac.in" To: CCL Subject: CCL: Error installing QE-GPU Message-Id: <-54456-210920133212-5613-5X2M5ZuBT3nrvCMp8dXGxQ*_*server.ccl.net> X-Original-From: "Anson Thomas" Date: Mon, 20 Sep 2021 13:32:03 -0400 Sent to CCL by: "Anson Thomas" [a_thomas%%cy.iitr.ac.in] I am trying to install the latest version of quantum espresso (6.8) with GPU- support on an Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64) System Configuration: Processor: Intel Xeon Gold 5120 CPU ^_^ 2.20 GHz (2 Processor) RAM: 96 GB HDD: 6 TB Graphics Card: NVIDIA Quadro P5000 (16 GB) Following the steps given at https://gitlab.com/QEF/q-e-gpu/-/wikis/home, I installed all 3 required packages (CUDA Toolkit v8+, PGI Compilers v17.10+, OpenMP package v3+), and tried configuring using ./configure --with-cuda=""/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/cuda/11.4/"" --with-cuda-runtime=11.4 --with-cuda-cc=6.1 --enable-openmp --with- scalapack=no However, every time I get an error saying that checking whether Fortran compiler accepts -Mcuda=cuda11.4... no configure: error: You do not have the cudafor module. Are you using a PGI compiler? What can be done, any suggestions? From owner-chemistry@ccl.net Mon Sep 20 18:53:01 2021 From: "Phil Hasnip phil.hasnip-,-york.ac.uk" To: CCL Subject: CCL: Error installing QE-GPU Message-Id: <-54457-210920173024-1618-PVNF/iyjTmpGFtZT4jiivg-x-server.ccl.net> X-Original-From: Phil Hasnip Content-Type: multipart/alternative; boundary="0000000000008e83a805cc73fce3" Date: Mon, 20 Sep 2021 22:30:03 +0100 MIME-Version: 1.0 Sent to CCL by: Phil Hasnip [phil.hasnip(0)york.ac.uk] --0000000000008e83a805cc73fce3 Content-Type: text/plain; charset="UTF-8" Dear Anson, There are several things you could check: 1. Are you using pgf90 or nvfortran, and which versions? The command-line arguments have changed for more recent nvfortran compilers. Instead of using -Mcuda= etc. the syntax is -cuda -gpu=,cuda 2. Are you compiling with MPI? Is the mpif90 (or mpifort) using the correct Fortran compiler? You can use "mpif90 --show" to see which compiler it's using. It should be pgf90 or nvfortran. 3. Have you tried to compile a simple test program using CUDA Fortran? Hope that helps, Phil Hasnip ------------------------------------------------------------------------------------ Dr Phil Hasnip Email: phil.hasnip]|[york.ac.uk EPSRC RSE Fellow Web: www-users.york.ac.uk/~pjh503 Dept of Physics University of York Tel: +44 (0)1904 322225 York YO10 5DD On Mon, 20 Sept 2021 at 21:56, Anson Thomas a_thomas:_:cy.iitr.ac.in < owner-chemistry]|[ccl.net> wrote: > > Sent to CCL by: "Anson Thomas" [a_thomas%%cy.iitr.ac.in] > I am trying to install the latest version of quantum espresso (6.8) with > GPU- > support on an Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64) > > System Configuration: > Processor: Intel Xeon Gold 5120 CPU ],[ 2.20 GHz (2 Processor) > RAM: 96 GB > HDD: 6 TB > Graphics Card: NVIDIA Quadro P5000 (16 GB) > > Following the steps given at https://gitlab.com/QEF/q-e-gpu/-/wikis/home, > I > installed all 3 required packages (CUDA Toolkit v8+, PGI Compilers > v17.10+, > OpenMP package v3+), and tried configuring using > > ./configure > --with-cuda=""/opt/nvidia/hpc_sdk/Linux_x86_64/21.7/cuda/11.4/"" > --with-cuda-runtime=11.4 --with-cuda-cc=6.1 --enable-openmp --with- > scalapack=no > > However, every time I get an error saying that > > checking whether Fortran compiler accepts -Mcuda=cuda11.4... no > configure: error: You do not have the cudafor module. Are you using a PGI > compiler? > > What can be done, any suggestions?> > > --0000000000008e83a805cc73fce3 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Anson,

There are several things yo= u could check:

1. Are you using pgf90 or nvfortran, and which versio= ns? The command-line arguments have changed for more recent nvfortran compi= lers. Instead of using

-Mcuda=3D<cuda_version> etc.=C2=A0

the syntax=C2=A0is

-cuda=C2=A0-gpu=3D<comp= ute_capability>,cuda<cuda_version>

2. Are you compiling wit= h MPI? Is the mpif90 (or mpifort) using the correct Fortran compiler? You c= an use "mpif90 --show" to see which compiler it's using. It s= hould be pgf90 or nvfortran.

3. Have you tried to compile a s= imple test program using CUDA Fortran?

Hope that helps,
Phil Hasnip

------------------------------------------------------------------------= ------------
Dr Phil Hasnip =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0 Email: phil.hasnip]|[york.ac.uk
EPSRC RSE Fellow=C2=A0=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 Web:=C2=A0 www-users.york.ac.uk/~pjh503=
Dept of Physics
University of York =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0= =C2=A0=C2=A0=C2=A0 Tel: =C2=A0=C2=A0=C2=A0 +44 (0)1904 322225
York YO10 = 5DD


On Mon, 20 Sept 2021 at 21:56, Ans= on Thomas a_thomas:_:cy.iitr.ac.in <= ;owner-chemistry]|[ccl.net>= wrote:

Sent to CCL by: "Anson=C2=A0 Thomas" [a_thomas%%cy.iitr.ac.in]
I am trying to install the latest version of quantum espresso (6.8) with GP= U-
support on an Ubuntu 18.04.5 LTS (GNU/Linux 4.15.0-135-generic x86_64)

System Configuration:
Processor: Intel Xeon Gold 5120 CPU ],[ 2.20 GHz (2 Processor)
RAM: 96 GB
HDD: 6 TB
Graphics Card: NVIDIA Quadro P5000 (16 GB)

Following the steps given at https://gitlab.com/QEF/q-e-g= pu/-/wikis/home, I
installed all 3 required packages (CUDA Toolkit v8+, PGI Compilers v17.10+,=
OpenMP package v3+), and tried configuring using

./configure --with-cuda=3D""/opt/nvidia/hpc_sdk/Linux_x86_64/21.7= /cuda/11.4/""
--with-cuda-runtime=3D11.4 --with-cuda-cc=3D6.1 --enable-openmp --with-
scalapack=3Dno

However, every time I get an error saying that

checking whether Fortran compiler accepts -Mcuda=3Dcuda11.4... no
configure: error: You do not have the cudafor module. Are you using a PGI <= br> compiler?

What can be done, any suggestions?



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