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link89/build-plumed-with-oneapi.md

Created November 9, 2023 12:12
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Build Plumed with oneapi
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build-plumed-with-oneapi.md

Note

  1. use mkl's fftw build

Build

wget https://www.cp2k.org/static/downloads/plumed-src-2.8.2.tgz --no-check-certificate
tar -xvf plumed-src-2.8.2.tgz
cd plumed-2.8.2

./configure FC=mpiifort CC=mpiicc CXX=mpiicpc CXXFLAGS="-O3 -mtune=icelake-server" --enable-mpi \
  LDFLAGS="-L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -lpthread -lm" \
  CPPFLAGS="-I$MKLROOT/include"
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