LMFIT not working

User discussions
1

GROMACS version:2019.6
I was trying to perform block averaging using gmx analyze -ee flag, ended up with the following error:
Fatal error:
This build of GROMACS was not configured with support for lmfit, so the
requested fitting cannot be performed. See the install guide for instructions
on how to build GROMACS with lmfit supported
Tried to reinstall gromacs using -DGMX_USE_LMFIT=internal but still not resolved. Kindly suggest a solution. Any help is awaited. Thank you

2

I am not sure if this is an efficient way to do it but I still replying as I didn’t find any replies in the topic. Please let me know if there are better ways to do it. I went back and forth with ChatGPT and worked for me. And I had reinstalled gromacs so I had to change the original path

1. Install Necessary Libraries

sudo apt-get update
sudo apt-get install build-essential cmake git
sudo apt-get install libgsl-dev libeigen3-dev

2. Download GROMACS Source Code

git clone GROMACS / GROMACS · GitLab
cd gromacs

3. Create a Build Directory

mkdir build
cd build

4. Update CMake

Remove Existing Version

sudo apt-get remove cmake
sudo apt-get install build-essential

Download the Latest Version of CMake

wget https://github.com/Kitware/CMake/releases/download/v3.28.0/cmake-3.28.0.tar.gz
tar -zxvf cmake-3.28.0.tar.gz
cd cmake-3.28.0

Create a Build Directory

mkdir build
cd build

Configure and Build CMake

…/bootstrap
make
sudo make install

5. Verify CMake Installation

cmake --version

6. Install GCC Version 11 or Later

Add the Toolchain PPA

sudo add-apt-repository ppa:ubuntu-toolchain-r/test
sudo apt-get update

Install the Latest Version of GCC

sudo apt-get install gcc-11 g+±11

7. Set Environment Variables for CMake

cmake … -DCMAKE_C_COMPILER=gcc-11 -DCMAKE_CXX_COMPILER=g+±11 -DGMX_BUILD_LMFIT=ON

8. Remove CMakeCache.txt

Delete the CMakeCache.txt file found in the GROMACS build folder

9. Install Supporting Extensions

Install MPI

sudo apt-get install libopenmpi-dev openmpi-bin

Install HDF5

sudo apt-get install libhdf5-dev

Install LaTeX

sudo apt-get install texlive

10. Build GROMACS

make -j$(nproc)
sudo make install

11. Update the .bashrc File

Open the .bashrc file

nano ~/.bashrc

Add the following line (replace with your actual path)

export PATH=“/path/to/your/gromacs/bin:$PATH”

Save and exit nano

Press Ctrl + O, then Enter to save.

Press Ctrl + X to exit.

Apply the changes

source ~/.bashrc