add lower update

This commit is contained in:
2024-09-12 16:13:37 +08:00
parent ac4a2cb009
commit c52df66d52

View File

@@ -158,12 +158,35 @@ cd gromacs-${GROMACS_VERSION}
plumed-patch -p -e gromacs-${GROMACS_VERSION}
mkdir build
cd build
# root@0d55bd581d3c:~/gromacs-2022.5/build# cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-${GROMACS_VERSION}-plumed-${PLUMED_VERSION} \
# -DGMX_BUILD_OWN_FFTW=ON \
# -DREGRESSIONTEST_DOWNLOAD=ON \
# -DGMX_GPU=CUDA \
# -DGMX_MPI=ON \
# -DGMX_SIMD=AVX
# CMake Warning at CMakeLists.txt:151 (message):
# The CMake cache, probably generated on a different host (buildkitsandbox),
# is being reused! This could lead to inconsistencies; therefore, it is
# recommended to regenerate the cache!
# CMake Error at cmake/gmxOptionUtilities.cmake:78 (message):
# Invalid value for GMX_SIMD: AVX. Pick one of: AUTO, None, SSE2, SSE4.1,
# AVX_128_FMA, AVX_256, AVX2_256, AVX2_128, AVX_512, AVX_512_KNL,
# ARM_NEON_ASIMD, ARM_SVE, IBM_VSX, Reference
# Call Stack (most recent call first):
# CMakeLists.txt:206 (gmx_option_multichoice)
# -- Configuring incomplete, errors occurred!
cmake .. -DCMAKE_INSTALL_PREFIX=/usr/local/gromacs-${GROMACS_VERSION}-plumed-${PLUMED_VERSION} \
-DGMX_BUILD_OWN_FFTW=ON \
-DREGRESSIONTEST_DOWNLOAD=ON \
-DGMX_GPU=CUDA \
-DGMX_MPI=ON \
-DGMX_SIMD=AVX
-DGMX_SIMD=AVX_256
make -j$(nproc)
make install
echo "source /usr/local/gromacs-${GROMACS_VERSION}-plumed-${PLUMED_VERSION}/bin/GMXRC.bash" >> /root/.bashrc