# PlumedMDTests Failing Gromacs 2026.3

**URL:** <https://gromacs.bioexcel.eu/t/plumedmdtests-failing-gromacs-2026-3/13737>\
**Category:** User discussions\
**Tags:** installation\
**Created:** [September 29, 2026, 11:23am UTC](https://gromacs.bioexcel.eu/t/plumedmdtests-failing-gromacs-2026-3/13737 "2026-09-29T11:23:23Z")\
**Posts on this page:** 2\
**Page:** 1

<div class="post-metadata">

**Author:** ![mandarkulkarni](https://avatars.discourse-cdn.com/v4/letter/m/58956e/32.png) [@mandarkulkarni](https://gromacs.bioexcel.eu/u/mandarkulkarni)\
**Post date:** [September 29, 2026, 11:23am UTC](https://gromacs.bioexcel.eu/t/plumedmdtests-failing-gromacs-2026-3/13737/1 "2026-09-29T11:23:23Z")

</div>

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.

```auto
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.

```auto
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:

```auto
+++ 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

---

<div class="post-metadata">

**Author:** ![mandarkulkarni](https://avatars.discourse-cdn.com/v4/letter/m/58956e/32.png) [@mandarkulkarni](https://gromacs.bioexcel.eu/u/mandarkulkarni)\
**Post date:** [September 29, 2026, 3:31pm UTC](https://gromacs.bioexcel.eu/t/plumedmdtests-failing-gromacs-2026-3/13737/2 "2026-09-29T15:31:18Z")

</div>

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