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