Miscellaneous¶
Status of MDModules that require an external library is now logged¶
Support status of CP2K QM/MM, Colvars, Plumed & Neural Network Potential modules
along with the version of libraries they use are now reported
in md.log and gmx --version.
Modular simulator reports why it cannot be used¶
When a Velocity-verlet integrator simulation cannot use the modular simulator, the reasons are logged. If the modular simulator was required by the user, a fatal error is given along with the reasons why it cannot be run.
Invalid -nstlist value is now an error instead of a warning¶
An invalid (e.g., too large) -nstlist value now triggers a fatal error instead
of falling back to the fixed value from the TPR.
FFTW3 now builds with `CMAKE_C_COMPILER`¶
Previously, the cmake flag `-DGMX_BUILD_OWN_FFTW=ON -DGMX_FFT_LIBRARY=fftw3`
leads to FFTW3 being compiled with the system default compiler. The `CMAKE_C_COMPILER`
is now passed to the FFTW3 configure command.