Paul,
The CMake and system configuration are:
OS: Scientific Linux 6.6
CPU: Intel(R) Xeon(R) CPU E5-2630 v2 @ 2.60GHz
RAM: 32829272 kB
python = 2.7.10
cuda = 9.2.148
gcc = 7.3.0
cmake = 3.9.0
binutils = 2.31
Nvidia driver version: 396.37
GPU: 4x Tesla K10.G2.8GB
cmake ..
Hello,
Can you send your CMake command and system configuration?
Cheers
Paul
On Fri, 14 Dec 2018, 18:27 Raymond Arter Hi,
>
> I'm seeing the following errors at the end of the make step:
>
> [100%] Linking CXX executable ../../bin/template
> /opt/apps/general/binutils/2.31/bin/ld:
Hi,
I'm seeing the following errors at the end of the make step:
[100%] Linking CXX executable ../../bin/template
/opt/apps/general/binutils/2.31/bin/ld: ../../lib/libgromacs.so.4.0.0:
undefined reference to `gmx_fft_destroy(gmx_fft*)'
/opt/apps/general/binutils/2.31/bin/ld:
Hi GROMACS users,
The GROMACS 2019 release candidate is now out and available!
As before, we are making the testing versions available for you to be
able to get feedback
on how well things are working, and what could be improved or if there
are any bugs
in the code we have missed ourselves.
Hello,
Just double check during the production phase too.You are welcome ! Παρακαλώ
> On 14 Dec 2018, at 12:45, antonia vyrkou wrote:
>
> Hello Eleni,
>
> Thank you for your reply. I actually thought about that possibility after I
> posted my problem and since I've triple checked my input
> On 13. Dec 2018, at 22:31, pbusc...@q.com wrote:
>
> Carsten,
>
> A possible issue...
>
> I compiled gmx 18.3 with gcc-5 ( CUDA 9 seems to run normally ) Should
> recompile with gcc-6.4 ?
I don’t think that this will make a huge impact (but maybe you get a few extra
percent performance)
Hello Eleni,
Thank you for your reply. I actually thought about that possibility after I
posted my problem and since I've triple checked my input files I assume
that's what is going on.
Thanks again!
Ευχαριστώ!
Best regards, Antonia
On Fri, Dec 14, 2018 at 12:39 PM Fitsiou, Eleni
wrote:
> I
I think it is probably a visualisation issue ..If the bond is not in the
topology, then you are fine. VMD for example uses a criterion based on the
distance to show the bonds.
Best, Eleni
> On 14 Dec 2018, at 11:12, antonia vyrkou wrote:
>
> Hello,
>
> I am a bit puzzled by the following
Hello,
I am a bit puzzled by the following problem
After the energy minimization, in one type of molecules, appear two bonds
that should not exist. If I visualize the pdb before the minimization
everything is normal. After the minimization this problem appears.
I checked the ffbonded.itp, the
