Someone please help me with the installation of Gromacs, I'm a laywoman, so everything I know, I watched on YouTube and read at forums. I understand better with video, but I found none that could help me with this, so please I need a very easy explanation or a more detailed explanation. It's been an entire week that I've been trying to install Gromacs, NAMD, and Schrodinger. I have tried new versions, and old versions because errors always occur with CMake, or the directory does not exist, or OpenCL is deprecated. I tried with Windows, and with Ubuntu, but none worked, also I thought installing others like CHARMM, GROMOS, AMBER, XMD, VOTCA, and LAMMPS, but I feared facing a thousand other problems so I returned to the way I thought it was easier to resolve, the Gromacs install problem, and stick with it. I found answers at forums to this problem, but I didn't understand how to resolve the CMake error because it was not detailed enough.
CMake Error: The source directory "/home/lima/gromacs-2022/build/DGMX_BUILD_OWN_FFTW=ON" does not exist. Specify --help for usage, or press the help button on the CMake GUI.
I'm with the 2022 version because before I was facing the following problem:
– GPU support with OpenCL is deprecated. It is still fully supported (and recommended for AMD and Intel GPUs). It may be replaced by different approaches in future releases of GROMACS.
CMake Error at cmake/gmxManageOpenCL.cmake:53 (message):
OpenCL is not supported. OpenCL version 1.2 or newer is required.
Call Stack (most recent call first):
CMakeLists.txt:584 (include)
Now with the 2022 version the problem above is not happening, but I'm facing problems with the source directory:
lima@DESKTOP-PJ7NACA:~$ cd gromacs-2022
lima@DESKTOP-PJ7NACA:~/gromacs-2022$ mkdir build
lima@DESKTOP-PJ7NACA:~/gromacs-2022$ cd build
lima@DESKTOP-PJ7NACA:~/gromacs-2022/build$ cmake .. DGMX_BUILD_OWN_FFTW=ON -DEGRESSIONTEST_DOWNLOAD=ON
CMake Error: The source directory "/home/lima/gromacs-2022/build/DGMX_BUILD_OWN_FFTW=ON" does not exist.
Specify --help for usage, or press the help button on the CMake GUI.
Some extra info:
Release: 22.04
Ubuntu 22.04.3 LTS on Windows 10 x86_64
Kernel: 5.15.133.1-Microsoft-standard-WSL2
Packages: 558 (dpkg), 6 (snap)
Shell: bash 5.1.16
Terminal: Relay(11927)
CPU: Intel Xeon E5-2650 v4 (24) @ 2.194GHz
GPU: 279f:00:00.0 Microsoft Corporation Device 008e (AMD Radeon RX 580) Here what's happening
I tried to change the command but it didn't work, probably because I wrote wrong: lima@DESKTOP-PJ7NACA:~/gromacs-2022/build$ cmake .. DGMX_BUILD_OWN_FFTW -DEGRESSIONTEST_DOWNLOAD=ON -DCMAKE_INSTALL_PREFIX:PATH=\wsl.localhost\Ubuntu\home\lima\gromacs-2022\build
After resolve this problem I'll run: sudo make sudo make check
Then close the ubuntu command, and reopen and run: source/usr/local/gromacs/bin/GMXRC gmx
I hope after this the gromacs will open and work.