How do I activate GROMACS?

Quick and dirty installation

Get the latest version of your C and C++ compilers.
Check that you have CMake version 2.8.
Get and unpack the latest version of the GROMACS tarball.
Make a separate build directory and change to it.
Run cmake with the path to the source as an argument.
Run make, make check, and make install.

How do you test GROMACS?

Alternatively, you can download and unpack the GROMACS regression test suite https://ftp.gromacs.org/regressiontests/regressiontests-2022.tar.gz tarball yourself and use the advanced cmake option REGRESSIONTEST_PATH to specify the path to the unpacked tarball, which will then be used for testing.

How do I use GROMACS on Windows?

Procedure

Download the GROMACS source code and unzip somewhere.
Run CMake GUI.
Set the source code directory in “Where is the source code”
Set a different location to put the built GROMACS in “Where to build the binaries”
Click Configure.
Configure will stop because it cannot find FFTW.

How do I run Lammps on my GPU?

Go to http://www.nvidia.com/object/cuda_get.html. Install a driver and toolkit appropriate for your system (SDK is not necessary) Run lammps/lib/gpu/nvc_get_devices (after building the GPU library, see below) to list supported devices and properties.

How do you run the GROMACS in parallel?

GROMACS can be run in parallel on multiple nodes using MPI or on multiple cores in a shared memory system using OpenMP. In order to run a parallel job on multiple nodes on RCC Systems, you first must load the gnu and openmpi modules. Then, a parallel job can be executed by using a SLURM script as shown below.

How install Fftw on Windows?

2 Answers

Get the 64bit precompiled FFTW 3.3.5 Windows DLL.
Create the import library (.lib file)
Open Visual Studio and Create a C++ Console Application.
Tell Visual Studio where to find the FFTW header file.
Tell Visual Studio where to find the FFTW import library.
Create a sample program.
Compile.