Build Error: Gromacs 2021.6 patched with Colvars

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GROMACS version: 2021.6
GROMACS modification: Yes
I am currently trying to install the Gromacs version 2021.6 patched with Gromacs (found on the github page Release v2021.6-colvars · Colvars/gromacs · GitHub) on Ubuntu 20.04 LTS. However, when executing the make command, I receive the following errors:

[ 69%] Linking CXX executable ../../../../../bin/workflow-details-test
/usr/bin/ld: ../../../../../lib/libgromacs.so.6.0.0: undefined reference to `srot_'
/usr/bin/ld: ../../../../../lib/libgromacs.so.6.0.0: undefined reference to `strsm_'
collect2: error: ld returned 1 exit status
make[3]: *** [src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/build.make:126: bin/workflow-details-test] Error 1
make[2]: *** [CMakeFiles/Makefile2:6886: src/api/cpp/workflow/tests/CMakeFiles/workflow-details-test.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3179: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:628: check] Error 2

What sort of modifications do I need to make to properly install this version of Gromacs?
The gcc version I am using is 4:9.3.0-1ubuntu2.

Thanks in advance for any kind of response.

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Hi @konstantina the error you are getting indicates a failure to link the BLAS library, which is used by GROMACS but not by Colvars currently.

I suspect that the same issue may occur when building standard GROMACS 2021: does it?

A possible solution may be to use the BLAS and LAPACK that come bundled with GROMACS, using -DGMX_EXTERNAL_BLAS=off (and same for LAPACK) to avoid CMake being confused by other libraries that may be installed in your Ubuntu box.

https://manual.gromacs.org/documentation/2021/install-guide/index.html#linear-algebra-libraries

Giacomo

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Thank you so much for your helpful input. Indeed, the CMake option -DGMX_EXTERNAL_BLAS=off was the one needed to proceed with a successful installation. Thanks again.