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--- admin:compilaciones:gromacs [2025/08/11 13:50] – created flezcano
+++ admin:compilaciones:gromacs [2025/09/10 19:45] (current) – flezcano
@@ Line 1: / Line 1: @@
 ====== Compilar Gromacs ======
+Compilación con soporte para multi GPU (SYCL + intel MPI).
+Corresponde al módulo gromacs/2023.3-impi
 <code>
@@ Line 7: / Line 9: @@
 mkdir build
 cd build
-ml purge && ml intel/2023.2.1 openmpi4/4.1.6 cmake git
+ml purge && ml intel/2023.2.1 mpi/2021.13  cmake git
 cmake .. \
   -DGMX_BUILD_OWN_FFTW=ON \
   -DREGRESSIONTEST_DOWNLOAD=ON \
-  -DCMAKE_C_COMPILER=icx \
+  -DCMAKE_C_COMPILER=mpiicx \
-  -DCMAKE_CXX_COMPILER=icpx \
+  -DCMAKE_CXX_COMPILER=mpiicpx \
   -DGMX_GPU=SYCL \
   -DGMX_FFT_LIBRARY=mkl \
   -DGMX_GPU_NB_NUM_CLUSTER_PER_CELL_X=1 \
   -DGMX_GPU_NB_CLUSTER_SIZE=8 \
-  -DCMAKE_INSTALL_PREFIX=/data/shared/apps/gromacs/2023.3 \
+  -DGMX_MPI=ON \
+  -DGMX_THREAD_MPI=OFF \
+  -DGMX_OPENMP=ON \
+  -DCMAKE_INSTALL_PREFIX=/data/shared/apps/gromacs/2023.3-impi \
   -DCMAKE_EXE_LINKER_FLAGS="-std=c++17 -lstdc++fs"\
-  -DCMAKE_CXX_FLAGS="--gcc-toolchain=/opt/ohpc/pub/compiler/gcc/12.3.0"
+  -DCMAKE_CXX_FLAGS="--gcc-toolchain=/opt/ohpc/pub/compiler/gcc/12.3.0/"
 export  LD_LIBRARY_PATH=/opt/ohpc/pub/compiler/gcc/12.3.0/lib64:$LD_LIBRARY_PATH