As I have previously mailed only to Prof. Case, I am also floating the mail
to the amber mailing list as well. Any help in this regard would be greatly
appreciated.
---------- Forwarded message ---------
From: SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
Date: Sun, Sep 4, 2022 at 9:57 PM
Subject: Re: [AMBER] AMBER 22 installation with CUDA support
To: David A Case <david.case.rutgers.edu>
Dear Dr. Case,
As you have suggested, using a newly installed CMake compiler I have
successfully installed the GPU accelerated serial AMBER 22. But, the
test.cuda.serial has encountered the attached error. However inspecting the
log, I have seen that it is searching for a libcurand.so.8.0 file. But the
installed CUDA version is 9.2. Thus there is ibcurand.so.9.2 file in my
LD_LIBRARY_PATH. Do I have to unlink the root installed ibcurand.so.8.0?
My .bashrc already contains the CUDA_HOME and its related LD_LIBRARY_PATH
variables. What am I doing wrong here? Please advise.
With regards,
Satyajit Khatua,
Research Scholar,
Department of Chemistry,
IIT Kharagpur, Kharagpur-721302
On Sun, Sep 4, 2022 at 6:23 PM SATYAJIT KHATUA <satyajitkhatua09.gmail.com>
wrote:
> Hi,
>
> Thanks for the quick response. I will try to install some recent releases
> on the cmake.org. Let's see if that works. I shall get back to you.
>
> Thanking you,
>
> Satyajit Khatua
>
> ------------------------------
> *From:* David A Case <david.case.rutgers.edu>
> *Sent:* Sunday, September 4, 2022 6:02:27 PM
> *To:* SATYAJIT KHATUA <satyajitkhatua09.gmail.com>; AMBER Mailing List <
> amber.ambermd.org>
> *Subject:* Re: [AMBER] AMBER 22 installation with CUDA support
>
> On Sat, Sep 03, 2022, SATYAJIT KHATUA via AMBER wrote:
> >
> >I am installing AMBER22 in our departmental CentOS 7 cluster,...
> >
> >(message): Error generating
>
> >/home/satyajit/amber22_src/build/AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir//./cpptraj_cuda_routines_generated_GistCudaSetup.cu.omake[2]:
> >***
>
> >[AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/cpptraj_cuda_routines_generated_GistCudaSetup.cu.o]
> >Error 1make[1]: ***
>
> >[AmberTools/src/cpptraj/src/cuda_kernels/CMakeFiles/cpptraj_cuda_routines.dir/all]
> >Error 2make: *** [all] Error 2*
>
> Our Centos installation notes (https://ambermd.org/InstCentOS.php)
> suggests
> installing cmake from the cmake.org website. Above is a cmake-error, but
> I
> don't remember seeing it reported by others; perhaps they were using a
> different version of cmake.
>
> One workaround: during the CUDA build phase, add this to your run_cmake
> script:
>
> -DDISABLE_TOOLS="cpptraj"
>
> ...good luck....dac
>
>
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Received on Mon Sep 05 2022 - 09:30:03 PDT
