Added arch files and library build help

cp2k/DAVIDE/Davide.popt

+#
+# module load openmpi cuda blas lapack 
+#
+#
+
+CC       = gcc
+CPP      =
+FC       = mpif90
+LD       = mpif90
+AR       = ar -r
+
+CPPFLAGS = 
+
+DFLAGS   = -D__FFTW3 \
+           -D__LIBINT \
+           -D__LIBXC \
+	   -D__parallel \
+           -D__SCALAPACK
+
+SCALAPACK_LIB = /davide/home/userexternal/$USER/scalapack/scalapack
+LIBINT_HOME = /davide/home/userexternal/$USER/cp2k/libs/libint/1.1.4
+LIBXC_HOME = /davide/home/userexternal/$USER/cp2k/libs/libxc/4.1.1
+FFTW_HOME = /davide/home/userexternal/$USER/fftw/3.3.8
+FFTW_INC = $(FFTW_HOME)/include
+FFTW_LIB = $(FFTW_HOME)/lib
+
+FCFLAGS  = $(DFLAGS) -O3 -ffast-math -ffree-form -funroll-loops -mcpu=power8\
+           -I$(FFTW_INC) -I$(LIBINT_HOME)/include -I$(LIBXC_HOME)/include
+
+LDFLAGS  = $(FCFLAGS) #-Wl,--start-group #-static
+
+#LIBS     = -L$(SCALAPACK_LIB) -lscalapack\
+#           -L$(LAPACK_LIB) -llapack\
+#           -L$(BLAS_LIB) -lblas\
+#	   -L$(FFTW_LIB) -lfftw3\
+#           -L$(FFTW_LIB) -lfftw3_threads\
+#           -L$(LIBINT_HOME)/lib -lderiv\
+#           -L$(LIBINT_HOME)/lib -lint\
+#           -L$(LIBINT_HOME)/lib -lr12\
+#           -L$(LIBXC_HOME)/lib -lxcf03\
+#           -L$(LIBXC_HOME)/lib -lxc
+
+LIBS     = $(SCALAPACK_LIB)/libscalapack.a\
+           $(LAPACK_LIB)/liblapack.a\
+           $(BLAS_LIB)/libblas.a\
+           $(FFTW_LIB)/libfftw3.a\
+           $(FFTW_LIB)/libfftw3_threads.a\
+           $(LIBINT_HOME)/lib/libderiv.a\
+           $(LIBINT_HOME)/lib/libint.a\
+           $(LIBINT_HOME)/lib/libr12.a\
+           $(LIBXC_HOME)/lib/libxcf03.a\
+           $(LIBXC_HOME)/lib/libxc.a\
+            -ldl\
+#           -Wl,--end-group
\ No newline at end of file

cp2k/DAVIDE/fftw.md

+```
+module load gnu
+./configure --prefix=/homeb/prcdeep/prdeep04/fftw/3.3.8 CFLAGS="-O3 -mcpu=power8"
+make
+make install
+make clean
+./configure --prefix=/homeb/prcdeep/prdeep04/fftw/3.3.8 CFLAGS="-O3 -mcpu=power8" --enable-threads
+make 
+make install
+```

cp2k/DAVIDE/libint.md

+```
+module load gnu
+export CC=gcc
+export CXX=g++
+CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -mcpu=power8 -ffast-math"
+CXXFLAGS=$CFLAGS
+./configure --build=ppc64le-linux --prefix=/davide/home/userexternal/$USER/cp2k/libs/libint/1.1.4 --with-cc-optflags="${CFLAGS}" --with-cxx-optflags="${CXXFLAGS}"
+make
+make install
+```

cp2k/DAVIDE/libxc.md

+```
+module load gnu
+./configure --build=ppc64le CFLAGS="-mcpu=power8" --prefix=/davide/home/userexternal/$USER/cp2k/libs/libxc/4.1.1
+make 
+make install
+```

cp2k/DEEP-SDV/DEEP-SDV.psmp

+#
+## export MODULEPATH=/usr/local/modulefiles/MISC:$MODULEPATH
+## module load parastation/5.2.0-1 
+## export MKLROOT=/usr/local/intel/compilers_and_libraries_2018.0.128/linux/mkl
+## export LD_LIBRARY_PATH=${MKLROOT}/lib
+#
+### module load Intel/2018.2.199-GCC-5.5.0 ParaStationMPI/5.2.1-1 imkl/2018.2.199 
+#
+##### export MODULEPATH=/usr/local/software/haswell/Stages/2018a/modules/all/Compiler/mpi/intel/2018.2.199-GCC-5.5.0/:$MODULEPATH
+##### module load ParaStationMPI/5.2.1-1
+
+
+CC          = gcc
+CPP         = 
+FC          = mpif90
+LD          = mpif90
+AR          = ar -r
+FFTW_LIB    = /p/home/jusers/$USER/deep/fftw/3.3.8/lib
+FFTW_INC    = /p/home/jusers/$USER/deep/fftw/3.3.8/include
+LIB_DIR	    = $(HOME)/cp2k/libs/
+LIBINT_INC  = $(LIB_DIR)/libint/1.1.4/include
+LIBINT_LIB  = $(LIB_DIR)/libint/1.1.4/lib
+LIBXC_INC   = $(LIB_DIR)/libxc/4.2.3/include
+LIBXC_LIB   = $(LIB_DIR)/libxc/4.2.3/lib
+
+DFLAGS      =  -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK       #-D__HAS_NO_SHARED_GLIBC
+CPPFLAGS    =
+
+FCFLAGS     = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\
+              -fopenmp -ftree-vectorize -funroll-loops -march=core-avx2\
+	      -m64\
+              -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I${MKLROOT}/include
+
+LDFLAGS     = $(FCFLAGS)   #-static
+
+LIBS	    =  $(FFTW_LIB)/libfftw3.a\
+               $(FFTW_LIB)/libfftw3_threads.a\
+	       -L$(MKLROOT)/lib/intel64\
+	       -Wl,--no-as-needed\
+	       -lmkl_scalapack_lp64\
+	       -lmkl_gf_lp64\
+	       -lmkl_sequential\
+	       -lmkl_core\
+	       -lmkl_blacs_intelmpi_lp64\
+	       -lpthread -lm -ldl\
+	       $(LIBXC_LIB)/libxcf03.a\
+	       $(LIBXC_LIB)/libxc.a\
+               $(LIBINT_LIB)/libderiv.a\
+               $(LIBINT_LIB)/libint.a
+
+
+

cp2k/DEEP-SDV/fftw.md

+```
+CC=gcc  
+CXX=g++
+./configure --prefix=/p/home/jusers/$USER/deep/fftw/3.3.8 CC=gcc CFLAGS="-march=core-avx2 -O3" --enable-avx2 
+make
+make install
+```
\ No newline at end of file

cp2k/DEEP-SDV/libint.md

+```
+CC=gcc  
+CXX=g++
+CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=core-avx2 -ffast-math"
+CXXFLAGS=$CFLAGS
+./configure --prefix=/path/to/desired/install/location --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS" 
+make
+make install
+```

cp2k/DEEP-SDV/libxc.md

+```
+CC=gcc  
+CXX=g++
+./configure CFLAGS="-march=core-avx2" --prefix=/p/home/jusers/$USER/deep/cp2k/libs/libxc/4.2.3
+make
+make install
+```
\ No newline at end of file

cp2k/Dibona/Dibona.psmp

+#
+# module load openmpi3.1.2/gnu8 
+#
+
+CC          = gcc
+CPP         =
+FC          = mpif90
+LD          = mpif90
+AR          = ar -r
+FFTW_DIR    = /dibona_home_nfs/$USER/fftw/3.3.8
+FFTW_LIB    = $(FFTW_DIR)/lib
+FFTW_INC    = $(FFTW_DIR)/include
+ARMPL_DIR   = /opt/arm/armpl-19.0.0_ThunderX2CN99_RHEL-7_gcc_8.2.0_aarch64-linux/
+ARMPL_INC   = $(ARMPL_DIR)/include
+ARMPL_LIB   = $(ARMPL_DIR)/lib
+LIB_DIR	    = $(HOME)/libs
+LIBINT_INC  = $(LIB_DIR)/libint/1.1.4/include
+LIBINT_LIB  = $(LIB_DIR)/libint/1.1.4/lib
+LIBXC_INC   = $(LIB_DIR)/libxc/4.2.3/include
+LIBXC_LIB   = $(LIB_DIR)/libxc/4.2.3/lib
+SCALAPACK_DIR = /dibona_home_nfs/$USER/scalapack/scalapack-2.0.2
+
+DFLAGS      = -D__FFTW3 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK 
+
+CPPFLAGS    =
+FCFLAGS     = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\
+	      -fopenmp -ftree-vectorize -funroll-loops -march=armv8.1-a\
+	      -mcpu=thunderx2t99 -mtune=thunderx2t99\
+	      -ffp-contract=fast\
+              -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(ARMPL_INC)
+
+LDFLAGS     = $(FCFLAGS) #-static
+
+
+LIBS        = $(FFTW_LIB)/libfftw3.a\
+              $(FFTW_LIB)/libfftw3_threads.a\
+              $(SCALAPACK_DIR)/libscalapack.a\
+              $(ARMPL_LIB)/libarmpl_lp64.a\
+	      $(LIBXC_LIB)/libxcf03.a\
+	      $(LIBXC_LIB)/libxc.a\
+              $(LIBINT_LIB)/libderiv.a\
+              $(LIBINT_LIB)/libint.a
+

cp2k/Dibona/fftw.md

+```
+module load gcc/8.2.0
+./configure --prefix=/dibona_home_nfs/$USER/fftw/3.3.8 CC=gcc CFLAGS="-O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99 -funroll-loops"  
+make -j 16
+make install
+```
\ No newline at end of file

cp2k/Dibona/libint.md

+```
+module load gcc/8.2.0
+CC=gcc  
+CXX=g++
+CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=armv8.1-a -ffast-math"
+CXXFLAGS=$CFLAGS
+```
+
+Downloaded new configure.guess to allow configure to recognise ARM platform, replacing bin/configure.guess:
+
+<http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.guess;hb=HEAD>
+
+```
+./configure --prefix=/dibona_home_nfs/$USER/libs/libint/1.1.4 --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS"
+make
+make install
+```

cp2k/Dibona/libxc.md

+```
+module load gcc/8.2.0
+./configure CFLAGS="-march=armv8.1-a" --prefix=/dibona_home_nfs/$USER/libs/libxc/4.2.3
+make
+make install
+```
\ No newline at end of file

cp2k/Dibona/scalapack.md

+```
+module load openmpi3.1.2/gnu8
+```
+
+## SLmake.inc:
+```
+CDEFS         = -DAdd_
+FC            = mpif90
+CC            = mpicc 
+NOOPT         = -O0
+FCFLAGS       = -O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99
+CCFLAGS       = -O3 -march=armv8.1-a -mtune=thunderx2t99 -mcpu=thunderx2t99
+FCLOADER      = $(FC)
+CCLOADER      = $(CC)
+FCLOADFLAGS   = $(FCFLAGS)
+CCLOADFLAGS   = $(CCFLAGS)
+ARCH          = ar
+ARCHFLAGS     = cr
+RANLIB        = ranlib
+SCALAPACKLIB  = libscalapack.a
+BLASLIB       = /opt/arm/armpl-19.0.0_ThunderX2CN99_RHEL-7_arm-hpc-compiler_19.0_aarch64-linux/lib/libarmpl_lp64.a 
+LAPACKLIB     = /opt/arm/armpl-19.0.0_ThunderX2CN99_RHEL-7_arm-hpc-compiler_19.0_aarch64-linux/lib/libarmpl_lp64.a
+LIBS          = $(LAPACKLIB) $(BLASLIB)
+
+```
+
+```make -j 32```
\ No newline at end of file

cp2k/Frioul/Frioul.psmp

+#
+# Load Intel 17.0 compilers
+#
+CC = mpiicc
+CPP = 
+FC = mpiifort
+LD = mpiifort
+AR = xiar -r
+
+CPPFLAGS =
+
+DFLAGS = -D__parallel \
+	-D__SCALAPACK \
+	-D__MKL \
+	-D__FFTW3 \
+	-D__LIBINT 
+
+LIBINTROOT = /home/$USER/cp2k/libint/1.1.4/intel/17.0
+
+IFLAGS = -I$(MKLROOT)/include \
+	-I$(MKLROOT)/include/fftw \
+	-I$(LIBINTROOT)/include
+
+FCFLAGS  = -qopenmp -xMIC-AVX512 $(DFLAGS) $(IFLAGS) -O2 -g -traceback -fpp -free
+
+FCFLAGS2  = -qopenmp -xMIC-AVX512 $(DFLAGS) $(IFLAGS) -O0 -g -traceback -fpp -free
+
+CFLAGS = $(DFLAGS) $(IFLAGS)
+
+MKL_LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a \
+	-Wl,--start-group \
+	$(MKLROOT)/lib/intel64/libmkl_intel_lp64.a \
+	$(MKLROOT)/lib/intel64/libmkl_sequential.a \
+	$(MKLROOT)/lib/intel64/libmkl_core.a \
+	$(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
+	-Wl,--end-group \
+	-lpthread -lm 
+
+LIBINT_LIBS = -L$(LIBINTROOT)/lib -lderiv -lint -lstdc++ 
+
+LIBS = $(MKL_LIBS) $(LIBINT_LIBS)
+
+LDFLAGS_C = $(FCFLAGS) -static-intel -nofor_main 
+
+LDFLAGS = $(FCFLAGS) -static-intel
+
+
+# Required due to memory leak that occurs if high optimisations are used
+mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F
+	$(FC) -c $(FCFLAGS2) $<

cp2k/JUWELS/JUWELS.psmp

+#
+# module load GCC/8.2.0 ParaStationMPI/5.2.1-1 FFTW/3.3.8 imkl/2019.0.117 
+#
+
+CC          = gcc
+CPP         =
+FC          = mpif90
+LD          = mpif90
+AR          = ar -r
+FFTW_INC    = $(EBROOTFFTW)/include
+FFTW_LIB    = $(EBROOTFFTW)/lib
+LIB_DIR	    = /p/project/cprpb68/$USER/cp2k/libs
+LIBINT_INC  = $(LIB_DIR)/libint/1.1.4/include
+LIBINT_LIB  = $(LIB_DIR)/libint/1.1.4/lib
+LIBXC_INC   = $(LIB_DIR)/libxc/4.2.3/include
+LIBXC_LIB   = $(LIB_DIR)/libxc/4.2.3/lib
+
+DFLAGS      =  -D__MKL -D__FFTW3 -D__LIBINT -D__LIBXC -D__parallel -D__SCALAPACK          #-D__HAS_NO_SHARED_GLIBC
+CPPFLAGS    =
+
+FCFLAGS     = $(DFLAGS) -O3 -ffast-math -ffree-form -ffree-line-length-none\
+              -fopenmp -ftree-vectorize -funroll-loops -march=skylake-avx512\
+	      -m64\
+              -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) -I$(MKLROOT)/include
+
+LDFLAGS     = $(FCFLAGS)          #-static
+
+LIBS        =  $(FFTW_LIB)/libfftw3.a\
+               $(FFTW_LIB)/libfftw3_threads.a\
+	       -L$(MKLROOT)/lib/intel64\
+               -Wl,--no-as-needed\
+               -lmkl_scalapack_lp64\
+               -lmkl_gf_lp64\
+               -lmkl_sequential\
+               -lmkl_core\
+               -lmkl_blacs_intelmpi_lp64\
+               -lpthread -lm -ldl\
+	       $(LIBXC_LIB)/libxcf03.a\
+               $(LIBXC_LIB)/libxc.a\
+               $(LIBINT_LIB)/libderiv.a\
+               $(LIBINT_LIB)/libint.a
+

cp2k/JUWELS/libint.md

+```
+module load GCC/8.2.0
+CC=gcc  
+CXX=g++
+CFLAGS="-O2 -ftree-vectorize -g -fno-omit-frame-pointer -march=skylake-avx512 -ffast-math"   
+CXXFLAGS=$CFLAGS
+./configure --prefix=/p/project/cprpb68/$USER/cp2k/libs/libint/1.1.4 --with-cc-optflags="$CFLAGS" --with-cxx-optflags="$CXXFLAGS" 
+make -j 20 
+make install
+```
\ No newline at end of file

cp2k/JUWELS/libxc.md

+```
+module load GCC/8.2.0
+```
+make sure to unset CFLAGS and CXXFLAGS from before (libint) 
+
+```
+./configure CFLAGS="-march=skylake-avx512" --prefix=/p/project/cprpb68/prpb6800/cp2k/libs/libxc/4.2.3
+make -j 20
+make install
+```
\ No newline at end of file

cp2k/PizDaint/PizDaint-CUDA.psmp

+
+# modules: CrayGNU cray-fftw cray-python cudatoolkit Libint libxc 
+NVCC     = nvcc
+CC       = cc
+CPP      = 
+FC       = ftn
+LD       = ftn
+AR       = ar -r
+CPPFLAGS =
+DFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__ACC -D__DBCSR_ACC -D__FFTSG -D__LIBINT -D__LIBXC -D__GFORTRAN
+CFLAGS   = $(DFLAGS)
+FCFLAGS  = $(DFLAGS) -O3 -mavx -fopenmp -funroll-loops -ffast-math -ftree-vectorize -ffree-form -ffree-line-length-512
+FCFLAGS  += -I$(EBROOTLIBINT)/include -I$(EBROOTLIBXC)/include
+LDFLAGS  = $(FCFLAGS)
+NVFLAGS  = $(DFLAGS) -O3 -arch sm_60
+LIBS   	 = -lfftw3 -lfftw3_threads -lcudart -lcublas -lcufft -lrt 
+LIBS     += $(EBROOTLIBINT)/lib/libderiv.a $(EBROOTLIBINT)/lib/libint.a $(EBROOTLIBINT)/lib/libr12.a -lstdc++ 
+LIBS     += -L$(EBROOTLIBXC)/lib -lxcf03 -lxc
+

cp2k/PizDaint/PizDaint-NoCUDA.psmp

+
+# modules: CrayGNU cray-fftw cray-python Libint libxc flex Bison
+CC       = cc
+CPP      = 
+FC       = ftn
+LD       = ftn
+AR       = ar -r
+CPPFLAGS =
+DFLAGS   = -D__FFTW3 -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC -D__GFORTRAN
+CFLAGS   = $(DFLAGS)
+FCFLAGS  = $(DFLAGS) -O3 -mavx -fopenmp -funroll-loops -ffast-math -ftree-vectorize -ffree-form -ffree-line-length-512
+FCFLAGS  += -I$(EBROOTLIBINT)/include -I$(EBROOTLIBXC)/include
+LDFLAGS  = $(FCFLAGS)
+LIBS   	 = -lfftw3 -lfftw3_threads
+LIBS     += $(EBROOTLIBINT)/lib/libderiv.a $(EBROOTLIBINT)/lib/libint.a $(EBROOTLIBINT)/lib/libr12.a -lstdc++ 
+LIBS     += -L$(EBROOTLIBXC)/lib -lxcf03 -lxc
+