cognize the AMD GPU, although the laptop does also
> have an integrated Intel graphics chip. Thanks again,
>
>
> Mike
>
> > On Feb 19, 2019, at 1:13 PM, Schulz, Roland
> wrote:
> >
> > Hi,
> >
> > Does the nbnxn_ocl_kernel_pruneonly.clh file exist in the
>
That's not my experience. In my experience , for single node runs, it is
usually faster to use 72 OPENMP threads rather than using 72 (t)MPI threads.
Roland
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
>
I can't reproduce this. For me the regressiontests pass with gcc 7.3, AVX_512,
double.
Roland
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of
> David Lister
> Sent: Tuesday, February
2019 at 7:53 AM Szilárd Páll wrote:
>
> > Forgot to get back, but same here, I checked on a Core i9 with gcc 7.3
> > (compiled from source though) and could not reproduce it.
> > --
> > Szilárd
> >
> >
> > On Thu, Feb 14, 2019 at 6:36 PM Schulz, Roland
&
Hi,
Does the nbnxn_ocl_kernel_pruneonly.clh file exist in the
/Users/michael/.local/source/gromacs-2018.3/src/gromacs/mdlib/nbnxn_ocl folder?
When reporting errors you should always check with the latest version. The
latest versions are 2019.1 and 2018.5.
Roland
> -Original Message-
>
Hi,
This is usually caused by compiling for a different architecture than you are
running on. Make sure that the setting for GMX_SIMD is matching what the
compute node is.
Roland
Date: Mon, 28 Jan 2019 14:22:39 + (UTC)
From: Michael Brunsteiner mailto:mbx0...@yahoo.com>>
To: Gmx Users
Hi,
You use the debug argument i.e. gmx mdrun -debug 1
Roland
Date: Mon, 28 Jan 2019 14:49:05 + (UTC)
From: Mahmood Naderan mailto:nt_mahm...@yahoo.com>>
To: "gromacs.org_gmx-users"
mailto:gromacs.org_gmx-users@maillist.sys.kth.se>>,
Discussion List for
Hi Elton,
It is very unlikely that you would be able to get any speedup with OpenCL with
that CPU. For its generation the CPU is powerful but the GPU is a lower tier.
To get meaningful speedup compared to running on i7 CPU you want to have a GT3
or higher GPU with at least 48EUs. Yours has
Hi,
What compiler are you using? Please also paste the output of "gmx -version".
Roland
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of
> David Lister
> Sent: Thursday, January 31,
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of
> Tatsuro MATSUOKA
> Sent: Tuesday, September 10, 2019 8:26 PM
> To: gmx-us...@gromacs.org; Szilárd Páll ;
> tmaccha...@yahoo.co.jp
>
I'm curious: is there any advantage of using Cygwin over using WSL
(https://docs.microsoft.com/en-us/windows/wsl/install-win10) for using GROMACS?
If you use WSL than installing GROMACS on Windows is trivial.
MSVC has also AVX512 support:
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> [mailto:gromacs.org_gmx-users-boun...@maillist.sys.kth.se] On Behalf Of
> Schulz, Roland
> Sent: Tuesday, September 10, 2019 10:49 AM
> To: gmx-us...@gromacs.org; Tatsuro MATSUOKA
> Cc:
Hi,
It needs to be on its own line prior to the void.
What will be in next version of GROMACS (2019.6 and 2020.1) is:
https://gerrit.gromacs.org/c/gromacs/+/15218/4/src/gromacs/pulling/pullutil.cpp
You don't need the #ifdef/#endif if you only care about compiling with ICC.
Roland
>
Are you actually using the GCC from the devtoolset or the default one? Cmake
tells you at the very beginning which compiler it is using.
Roland
> -Original Message-
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se users-boun...@maillist.sys.kth.se> On Behalf Of Shlomit Afgin
>
Hi,
As a work-around it is possible to put "#pragma intel optimization_level 2" in
front pull_calc_coms in file src/gromacs/pulling/pullutil.cpp or use Intel
compiler 2019u4 which doesn't have the problem.
Lowering the optimization for the one function shouldn't have a significant
impact on
Weizmann Institute of SciencePhone: 972-8-934-3625
> 234 Herzl St.Facsimile: 972-8-934-4159
> Rehovot, 76100
> Israel
>
> From: gromacs.org_gmx-users-boun...@maillist.sys.kth.se
> on behalf of Schulz,
&g
Hi,
Are you referring to this type of error:
-- Performing Test USING_LIBSTDCXX
-- Performing Test USING_LIBSTDCXX - Success
CMake Error at cmake/FindLibStdCpp.cmake:119 (message):
Found g++ at /usr/bin/g++. Its version is 4.8.5. GROMACS requires at
least version 5.1. Please specify a
) as a solution on Windows.
Roland
> -Original Message-
> From: Vinu Harihar
> Sent: Tuesday, March 17, 2020 2:46 PM
> To: Schulz, Roland
> Subject: GROMACS Quick and Dirty Installation Error
>
> Dear Mr. Schulz,
>
>
>
> I am a student trying to ins
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