Dear David,
I realized that I had set the DCUDA=TRUE only in one place in the run_cmake
script.
After changing the second occurrence to TRUE, I'm getting the following
output.
My current run_cmake script is pasted below in which I have DMPI=TRUE, but
even then I get MPI OFF message.
should I reset this to DMPI=FALSE?
Now the make install is running for longer but is showing many warnings
like the following.
/home/exx/Downloads/amber20_src/src/pmemd/src/cuda/kCalculateLocalForces.cu(1109):
warning: variable "GaMDTINBForceY" was declared but never referenced
ptxas warning : Value of threads per SM for entry
_Z32kCalcPMENBNrgVir32fswitch_kernelv is out of range. .minnctapersm will
be ignored
Thanks a lot for your help.
-- Features:
-- MPI: OFF
-- OpenMP: OFF
-- CUDA: ON
-- NCCL: OFF
-- Build Shared Libraries: ON
-- Build GUI Interfaces: ON
-- Build Python Programs: ON
-- -Python Interpreter: Internal Miniconda (version 3.8)
-- Build Perl Programs: ON
-- Build configuration: RELEASE
-- Target Processor: x86_64
-- Build Documentation: OFF
-- Sander Variants: normal LES API LES-API MPI LES-MPI
-- Install location: /home/exx/Downloads/amber20/
-- Installation of Tests: ON
-- Compilers:
-- C: GNU 4.8.5 (/usr/bin/gcc)
-- CXX: GNU 4.8.5 (/usr/bin/g++)
-- Fortran: GNU 4.8.5 (/usr/bin/gfortran)
(base) [exx.c107739 build]$ cat run_cmake
#!/bin/bash
# This file gives some sample cmake invocations. You may wish to
# edit some options that are chosen here.
# For information on how to get cmake, visit this page:
#
https://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Quick-Start
# For information on common options for cmake, visit this page:
#
http://ambermd.org/pmwiki/pmwiki.php/Main/CMake-Common-Options
# (Note that you can change the value of CMAKE_INSTALL_PREFIX from what
# is suggested below, but it cannot coincide with the amber20_src
# folder.)
AMBER_PREFIX=$(dirname $(dirname `pwd`))
if [ `uname -s|awk '{print $1}'` = "Darwin" ]; then
# For macOS:
if [ -x /Applications/CMake.app/Contents/bin/cmake ]; then
cmake=/Applications/CMake.app/Contents/bin/cmake
else
cmake=cmake
fi
$cmake $AMBER_PREFIX/amber20_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
-DCOMPILER=CLANG -DBLA_VENDOR=Apple \
-DMPI=TRUE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
2>&1 | tee cmake.log
else
# Assume this is Linux:
cmake $AMBER_PREFIX/amber20_src \
-DCMAKE_INSTALL_PREFIX=$AMBER_PREFIX/amber20 \
-DCOMPILER=GNU \
-DMPI=TURE -DCUDA=TRUE -DINSTALL_TESTS=TRUE \
-DDOWNLOAD_MINICONDA=TRUE -DMINICONDA_USE_PY3=TRUE \
2>&1 | tee cmake.log
fi
if [ ! -s cmake.log ]; then
echo ""
echo "Error: No cmake.log file created: you may need to edit run_cmake"
exit 1
fi
echo ""
echo "If the cmake build report looks OK, you should now do the following:"
echo ""
echo " make install"
echo " source $AMBER_PREFIX/amber20/amber.sh"
echo ""
echo "Consider adding the last line to your login startup script, e.g.
~/.bashrc"
echo ""
On Thu, Dec 10, 2020 at 6:49 PM David A Case <david.case.rutgers.edu> wrote:
> On Thu, Dec 10, 2020, Vaibhav Dixit wrote:
>
> >I'm getting the following message while trying to install GPU version of
> >Amber20.
> >The messages show that MPI, OpenMP and CUDA are OFF.
>
> Did you set -DCUDA=TRUE in your run_cmake script?
>
> I'm not sure what you mean by "the following message": no errors are
> shown there. It might help if you post the arguments you are sending to
> cmake, but it may be(?) that you didn't ask for the GPU version to be
> built.
>
> ....dac
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Regards,
Dr. Vaibhav A. Dixit,
Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
AND
Assistant Professor,
Department of Pharmacy,
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Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
India.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
Email: vaibhav.dixit.pilani.bits-pilani.ac.in, vaibhavadixit.gmail.com
http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
ORCID ID: https://orcid.org/0000-0003-4015-2941
http://scholar.google.co.in/citations?user=X876BKcAAAAJ&hl=en&oi=sra
P Please consider the environment before printing this e-mail
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Received on Thu Dec 10 2020 - 08:00:02 PST
