Gromacs 2021-beta3 installation error

User discussions
1

Hi all,

I am trying to Linux install the 2021-beta3 version of Gromacs and I am running into an error in the make step where the modularsimulator file can’t be found.
The version of cmake I am using is 3.19.2 and of gcc is 5.5.0.

I have performed the following commands:

  1. wget http://ftp.gromacs.org/pub/regressiontests/regressiontests-2021-beta3.tar.gz
  2. tar xvzf regressiontests-2021-beta3.tar.gz
  3. cmake … -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=OFF -DCMAKE_C_COMPILER=gcc -DREGRESSIONTEST_PATH=/home/kyrstyn/regressiontests-2021-beta3
  4. make

This is my error message for the make step:

make_step_error_2021_beta3
make_step_error_2021_beta32218×469 184 KB

Thank you to anyone who has any advice on this issue or knows how to resolve it.

2

Hi Kyrstyno,

Thanks for reporting the issue and sorry for the delay in answering!

Can you try building the release candidate and see if the error is still there?
https://manual.gromacs.org/2020.5/download.html

Best,
Christian

3

Hi Kyrstyno,

Please try to use a more recent compiler. GROMACS 2021 requires a compiler with full C++17 support. For gcc, this requires gcc 7 or higher. See Installation guide — GROMACS 2021-rc1-UNCHECKED documentation for more details.

Best,
Pascal

4

Thank you Christian! I will try 2020.5.

5

Thank you Pascal for highlighting this issue. I will see if that fixes my problem.