GROMACS version: 2019.6
GROMACS modification:No
When I run a qmmm simulation, gromacs returns an error that I don’t have the proper configuration for qmmm. This is the error in forecrec.cpp:
Software inconsistency error:
QM/MM was requested, but is only available when GROMACS is configured with
QM/MM support
How can I do this for gromacs 2019.6? I used these options to install explicitly the qmmm interface for Gaussian:
gromacs will add -march=core-avx2 to the next line
OPTFLAGS="-Ofast -mtune=broadwell -DNDEBUG"
cmake3 … -DCMAKE_BUILD_TYPE=Release \
-DCMAKE_C_COMPILER=icc -DCMAKE_C_FLAGS_RELEASE="$OPTFLAGS" \
-DCMAKE_CXX_COMPILER=icpc -DCMAKE_CXX_FLAGS_RELEASE="$OPTFLAGS" \
-DGMX_BUILD_MDRUN_ONLY=OFF -DGMX_MPI=OFF -DGMX_OPENMP=ON \
-DGMX_SIMD=AVX2_256 -DGMX_DOUBLE=OFF \
-DGMX_FFT_LIBRARY=mkl \
-DGMX_GPU=ON -DGMX_CUDA_TARGET_SM=60 \
-DCMAKE_INSTALL_PREFIX=$HOME/.local \
-DGMX_COOL_QUOTES=OFF -DREGRESSIONTEST_DOWNLOAD=ON
-DGMX_QMMM_PROGRAM=GAUSSIAN
make -j 10
make check
make install
Since I checked with grep that there are the qmmm binaries in src, I think it is an issue with how I sete environment variables for gromacs to talk to g09. I tried my best to follow these instructions here: QM/MM implementation in Gromacs
Any help greatly appreciated!