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install_cp2k.md

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using intel compiler only

  • intel mkl and intel mpi
  • may use arch/Linux-x86-64-intel-minimal.psmp
  • make -j 10 ARCH=Linux-x86064-intel-minimal.psmp
  • if system gcc is too old, we can couple new gcc with intel compiler
    • CC = mpiicc -qopenmpp -gcc-name=/opt/gcc/5.3/bin/gcc
    • FC = mpiifort -qopenmp -gcc-name=/opt/gcc/5.3/bin/gcc

coupling with libint

  • This is for HF-style XC
  • Download customized libint source from https://github.com/cp2k/libint-cp2k/releases/tag/v2.6.0
  • Only one type of lmax can be installed
  • Prepare a new source pack of cp2k
  • Unpack libint source at cp2k/tools/toolchain/install
  • Update arch/custom.psmp with LIBINT info. Refer other arch files as samples
    • LIBINT configuration must be in the head of custom.psmp, prior to mpicc or CC
  • make command is same as above

compiling with gcc environment

  • Use mpich. mvapich2 seems not working
  • install fftw from source. Add --enable-mpi --enable-openmp
  • install lapack/blas with static library
  • install scalapack library using cmake. Add -fPIC into CFLAGS and FFLAGS
  • install libint with selcted lmax value. May need recent cmake
  • When making arch/custom.psmp, add fftw and scalapack. In the end, add liblapack.a and libblas.a to LIB
    • lapack lib may not find blas library. then LIB += /.../libblas.a /..../liblapack.a /.../libbas.a -lz -ldl -lstdc++
    • Repeat libblas.a
  • For fortran flags, -fallow-argument-mismatch might be necessary for gfortran > 10.x