-
# Software Request
For consistency within a project, would it be possible to build a module for GROMACS 2016.3? (http://manual.gromacs.org/documentation/2016.3/download.html).
Thank you in adva…
-
Ticket relating to the integration of Longbow with MD engines.
-
PaCS-Toolkit is a very important and very significant tool, can it support lammps emulators?
-
### Steps to reproduce
I installed gromacs@2023.5
```console
$ spack install gromacs@2023.5+cuda~mpi cuda_arch=61,70,75,80,86 %gcc@9.4.0 ^cuda@12.2.1 ^intel-oneapi-mkl
```
### Error message
The …
-
Надо создать тест на Gromacs и интегрировать в Runner
Инструкция тут: https://github.com/HPCHub/benchmarks/wiki
-
Hi,
I have installed Gromacs 2020 version with following configuration-
Case 1. Manually- with Intel 2018.5, Intel-mkl , simd=AVX2_256, without CUDA support.
Case 2. compiled Gromacs with spack uti…
-
# From apt-get:
Compilers:
sudo apt install cmake git gfortran gcc g++ gcc-9 g++-9 openmpi-common
Network:
sudo apt install openssh-server
Multimedia:
sudo apt install ne…
-
# Summary
There is currently no way to find the version of oneMKL interfaces from the headers. oneMKL interfaces should provide version macros.
This suggestion comes from a GROMACS PR - https://…
-
Pre-configured mdp files in the gromacs.grompp and gromacs.grompp_mdrun building blocks should be changed by the official GROMACS mdp files from the official MD setup tutorial:
https://gitlab.com/gro…
-
Gromacs 4.XX is very older version ,what is the possibility for latest gromacs versions or gromacs 5. xx