Error in Downloading 2020 version of Gromacs

User discussions
1

GROMACS version: 2020

Hi,

I am trying to download the 2020 version of Gromacs through Linux. I have completed a majority of the steps for installation listed below:

sudo apt-get update
sudo apt-get upgrade
sudo apt-get install gcc
sudo apt-get install cmake
sudo apt-get install build-essential
sudo apt-get install libfftw3
sudo apt-get install doxygen

Download Regression Test
wget https://ftp.gromacs.org/regressiontests/regressiontests-2020.tar.gz
tar xvzf regressiontests-2020.tar.gz

Download Gromacs Version
wget https://ftp.gromacs.org/pub/gromacs/gromacs-2020.tar.gz
tar xvzf gromacs-2020.tar.gz

cd gromacs-2020
mkdir build
cd build

When I enter this next line of code I receive an error:
sudo cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=/home/bioresearchlab/regressiontests-2020 -DCMAKE_INSTALL_PREFIX=/opt/gromcs -DGMX_GPU=off -DGMX_USE_TNG=off -DGMX_MPI=OFF -DGMX_INSTALL_LEGACY_API=ON

The error is this:

– The GROMACS-managed build of FFTW 3 will configure with the following optimizations: --enable-sse2;–enable-avx;–enable-avx2
CMake Deprecation Warning at src/external/googletest/CMakeLists.txt:1 (cmake_minimum_required):
Compatibility with CMake < 2.8.12 will be removed from a future version of
CMake.

Update the VERSION argument value or use a … suffix to tell
CMake that the project does not need compatibility with older versions.

CMake Deprecation Warning at src/external/googletest/googlemock/CMakeLists.txt:41 (cmake_minimum_required):
Compatibility with CMake < 2.8.12 will be removed from a future version of
CMake.

Update the VERSION argument value or use a … suffix to tell
CMake that the project does not need compatibility with older versions.

CMake Deprecation Warning at src/external/googletest/googletest/CMakeLists.txt:48 (cmake_minimum_required):
Compatibility with CMake < 2.8.12 will be removed from a future version of
CMake.

Update the VERSION argument value or use a … suffix to tell
CMake that the project does not need compatibility with older versions.

CMake Error at tests/CMakeLists.txt:103 (message):
REGRESSIONTEST_PATH invalid. The path needs to contain gmxtest.pl.

– Configuring incomplete, errors occurred!
See also “/home/bioreasearchlab/gromacs-2020/build/CMakeFiles/CMakeOutput.log”.
See also “/home/bioreasearchlab/gromacs-2020/build/CMakeFiles/CMakeError.log”.

I would greatly appreciate advice on what I can do so that I can successfully download the 2020 version of Gromacs.

Thank you in advance.

2

It looks like you made a typo in one of your paths (please check them again so that they are consistent).

Other than fixing that, what you ought to do is NEVER using sudo before a complex command like cmake. In this case, a new folder was probably created in a place that you did not expect.

Giacomo

1 Like
3

Thank you so much! I was able to find the typo and correct it which included the missing file from the folder I was trying to reach.