PlumedMDTests Failing Gromacs 2026.3

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1

GROMACS version: 2026.3
GROMACS modification: Yes (Plumed 2.10)

Hi,
I am trying to install Gromacs 2026.3 on HPC cluster with RTX 3080 GPU.
make check is failing for PLUMED and I am planning to use plumed later.

99% tests passed, 1 tests failed out of 106
The following tests FAILED:
	 27 - PlumedMDTests (SEGFAULT)                          GTest IntegrationTest QuickGpuTest

These are the steps taken to install the Gromacs.

export PKG_CONFIG_PATH=/home/kulkarnim/00_After_data_issues_June2024/softwares/plumed_210/executables/lib/pkgconfig
export PLUMED_KERNEL=/home/kulkarnim/00_After_data_issues_June2024/softwares/plumed_210/executables/lib/libplumedKernel.so
export LD_LIBRARY_PATH=/home/kulkarnim/00_After_data_issues_June2024/softwares/plumed_210/executables/lib:$LD_LIBRARY_PATH

cmake .. -DGMX_GPU=CUDA  -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_INSTALL_PREFIX=/home/kulkarnim/00_After_data_issues_June2024/softwares/gmx_2026_3_noMPI/executables -DREGRESSIONTEST_DOWNLOAD=OFF -DREGRESSIONTEST_PATH=/home/kulkarnim/00_After_data_issues_June2024/softwares/gmx_2026_3_noMPI/REGTEST/regressiontests-2026.3  -DGMX_BUILD_OWN_FFTW_URL=/home/kulkarnim/00_After_data_issues_June2024/softwares/gmx_2026_3_noMPI/fftw310_tarball/fftw-3.3.10.tar.gz  -DGMX_BUILD_OWN_FFTW_MD5=$(md5sum /home/kulkarnim/00_After_data_issues_June2024/softwares/gmx_2026_3_noMPI/fftw310_tarball/fftw-3.3.10.tar.gz  | cut -d' ' -f1)
make -j 48
 make check
make install

I tested mdrun, it detected PLUMED_KERNEL, and still failed with following error:

+++ Loading the PLUMED kernel runtime +++
+++ PLUMED_KERNEL="/home/kulkarnim/00_After_data_issues_June2024/softwares/plumed_210/executables/lib/libplumedKernel.so" +++

starting mdrun 'Protein in water'
5000000 steps,  10000.0 ps.
 ** On entry to DSYEVR parameter number 10 had an illegal value
WARNING: internal inconsistency in allocated PlumedMain instances (1)
Might be a consequence of incorrectly paired plumed_create/plumed_finalize in the C interface
Or it could be due to incorrect calls to std::exit, without properly destroying all PlumedMain object

Please could you suggest what may be causing issue here?

Thanks,
Mandar

2

Hi, the issue is solved, it is not related to GROMACS, sharing solution here if anyone else faces the issue.

The issue was related to LAPACK library of Plumed, used these options during ./configure step of Plumed 2.10
./configure --disable-external-lapack --disable-external-blas
Gromacs 2026.3 is installed without MPI.

Best,
Mandar