Dear Prof.Case, Viktor,
I'm using legacy configure. I just edit line 1253 in
AmberTools/src/configure2 as you suggested.
Then make compiling using gnu. Compiling in serial, mpi, and cuda have been
running well, and I mean there's no error at the end.
But when I try to run my simulation, there is error:
==
cudaMemcpyToSymbol: SetSim copy to cSim failed invalid device symbol
==
what makes it possible to happen?
is it possible because Cuda 11.1 not yet updated?
But, I'll try to compile using CMake, and I will report it again.
Thank you for your attention
-------
Biophysics Division,
Department of Physics - Bogor Agricultural University
Gedung Fisika Wing-S Lt.2 Jl. Meranti
Kampus IPB Darmaga
Bogor - 16680
Indonesia
On Wed, Nov 18, 2020 at 9:31 PM viktor <linux776.gmail.com> wrote:
> В Wed, 18 Nov 2020 18:57:36 +0700
> Setyanto Md <stwahyudi.md.gmail.com> пишет:
>
> > Dear Amber User dan Developer,
> >
> > I'm Setyanto from IPB University. We just got Amber 20 today.
> > I'll try to install Amber 20 on our server. Our server has NVIDIA Card
> RTX
> > 3080, with OS Ubuntu 20, and processor from AMD threadripper 3970X.
> >
> > installation in serial and parallel have been successful.
> > But we have a problem when using the -cuda flag. This is a copy of the
> > error.
> > ========
> > ./configure --with-python /usr/bin/python -cuda gnu
> > Checking for updates...
> > Checking for available patches online. This may take a few seconds...
> >
> > Available AmberTools 20 patches:
> >
> > No patches available
> >
> > Available Amber 20 patches:
> >
> > No patches available
> >
> >
> > AMBER_PREFIX=/home/coto/software/amber20_src
> > AMBER_SOURCE=/home/coto/software/amber20_src
> >
> > MKL_HOME is set and no math libraries specified; using Intel MKL.
> > Specify '-nomkl' to prevent this behavior.
> >
> > Using requested Python: /usr/bin/python; version 3.8.5
> > Error: Unsupported CUDA version 11.1 detected.
> > Amber requires CUDA version 7.5, 8.0, 9.0-9.2, or 10.0-10.2
> > Configure failed due to the errors above!
> > =====
> >
> > According to Ross Walker here:
> http://archive.ambermd.org/202010/0081.html
> > It should be well installed.
> >
> > Our Cuda Version: CUDA Version: 11.1
> > Driver Version: 455.23.05
> >
> > I've been making updates before configure.
> > Here I check for the update:
> > ====
> > ./update_amber --show-applied-patches
> > AmberTools 20 Applied Patches:
> > ------------------------------
> > update.1, update.2, update.3, update.4, update.5, update.6, update.7,
> > update.8, update.9, update.10,
> > update.11
> >
> > Amber 20 Applied Patches:
> > -------------------------
> > update.1 (modifies pmemd)
> > update.2 (modifies pmemd.cuda)
> > update.3 (modifies pmemd, and, related, versions)
> > update.4 (modifies pmemd, pmemd.cuda)
> > update.5 (modifies pmemd, pmemd.cuda)
> > update.6 (modifies pmemd, interface, to, plumed)
> > update.7 (modifies pmemd.MPI)
> > ===
> >
> > for ./update_amber I use http://ambermd.org instead of
> https://ambermd.org.
> > Since there is another issue if I use https://ambermd.org.
> > The issue was : NoInternetAccess: Cannot connect to https://ambermd.org
> >
> > Thank you for your attention and help. Please
> > .
> > Sincere yours
> >
> > Setyanto Tri W
> > -------
> > Biophysics Division,
> > Department of Physics - IPB University Indonesia
> > Gedung Fisika Wing-S Lt.2 Jl. Meranti
> > Kampus IPB Darmaga
> > Bogor - 16680
> > Indonesia
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> Hello! Update with CUDA 11.1 support hasn't been released yet.
>
> --
> 73, Viktor
>
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>
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Received on Thu Nov 19 2020 - 16:00:04 PST
