Compiling and Installing CP2K

Procedure

1. Use PuTTY to log in to the server as the root user.
2. Run the following command to decompress the CP2K installation package:

   tar xvf cp2k-7.1.0.tar.gz

3. Run the following command to switch to the directory generated after decompression:

   cd cp2k-7.1.0/arch

4. Run the following command to modify the configuration file:
   1. Open the configuration file.

      vi Linux-x86-64-gfortran.psmp

   2. Press i to enter the insert mode and modify the file.

      GNU_PATH      = /path/to/EXTRA/
      MATHLIBPATH  = /path/to/EXTRA/mathlib
      include     $(GNU_PATH)/plumed252/lib/plumed/src/lib/Plumed.inc.static
      ELPA_VER    = 2019.05.001
      ELPA_INC    = $(GNU_PATH)/elpa/include/elpa_openmp-$(ELPA_VER)
      ELPA_LIB    = $(GNU_PATH)/elpa/lib
      FFTW_INC    = $(GNU_PATH)/fftw3/include
      FFTW_LIB    = $(GNU_PATH)/fftw3/lib
      LIBINT_INC   = $(GNU_PATH)/libint2/include
      LIBINT_LIB   = $(GNU_PATH)/libint2/lib
      LIBXC_INC    = $(GNU_PATH)/libxc434/include
      LIBXC_LIB    = $(GNU_PATH)/libxc434/lib
      SPGLIB_INC   = $(GNU_PATH)/spglib112/include
      SPGLIB_LIB   = $(GNU_PATH)/spglib112/lib
      CFLAGS       = -O2 -g -mtune=native
      DFLAGS       = -D__ELPA -D__FFTW3 -D__LIBINT -D__LIBXC
      DFLAGS       += -D__MPI_VERSION=3 -D__PLUMED2 -D__SPGLIB
      DFLAGS       += -D__parallel -D__SCALAPACK
      FCFLAGS      = $(CFLAGS) $(DFLAGS)
      FCFLAGS      += -ffree-form -ffree-line-length-none
      FCFLAGS      += -fopenmp
      FCFLAGS      += -ftree-vectorize -funroll-loops -std=f2008
      FCFLAGS      += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules
      FCFLAGS      += -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC)
      LDFLAGS      = $(FCFLAGS)
      LIBS        = $(PLUMED_DEPENDENCIES) -lgsl -lgslcblas -lz
      LIBS        += $(ELPA_LIB)/libelpa_openmp.a
      LIBS        += $(LIBXC_LIB)/libxcf03.a
      LIBS        += $(LIBXC_LIB)/libxc.a
      LIBS        += $(LIBINT_LIB)/libint2.a
      LIBS        += $(SPGLIB_LIB)/libsymspg.a
      LIBS        += $(FFTW_LIB)/libfftw3.a
      LIBS        += $(FFTW_LIB)/libfftw3_threads.a
      LIBS        += $(MATHLIBPATH)/libscalapack.a
      LIBS       += $(MATHLIBPATH)/liblapack.a
      LIBS       += $(MATHLIBPATH)/librefblas.a
      LIBS       += -ldl -lpthread -lstdc++

5. Run the following commands to go to the directory:

   cd /path/to/CP2K/exts/dbcsr
   cp dbcsr-2.1.0-rc12.tar.gz ./

6. Run the following commands to decompress the dbcsr-2.1.0-rc12.tar.gz installation package and go to the directory generated after the decompression:

   tar -xvf dbcsr-2.1.0-rc12.tar.gz
   cd dbcsr-2.1.0-rc12

7. Run the following command to move all the files in dbcsr-2.1.0-rc12 to dbcsr:

   mv * ../

8. Run the following command to compile and install CP2K:

   make -j 16 ARCH=Linux-x86-64-gfortran VERSION=psmp