From c52df66d529a2673e58e6a10decebf1e5790a8bf Mon Sep 17 00:00:00 2001
From: lingyuzeng <pylyzeng@gmail.com>
Date: Thu, 12 Sep 2024 16:13:37 +0800
Subject: [PATCH] add lower update

---
 Dockerfile.lower | 25 ++++++++++++++++++++++++-
 1 file changed, 24 insertions(+), 1 deletion(-)

diff --git a/Dockerfile.lower b/Dockerfile.lower
index 0727b24..0cb55a5 100644
--- a/Dockerfile.lower
+++ b/Dockerfile.lower
@@ -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