Differences

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--- doku:cp2k [2014/02/06 15:02] – external edit 127.0.0.1
+++ doku:cp2k [2023/03/20 15:02] (current) – removed goldenberg
@@ Line 1: / Line 1: @@
-==== cp2k-2.4.0 ===
-=== Libraries ===
-libint-2.0.3-stable.tgz
-<code>
-CXX=icpc CC=icc ./configure --prefix=<path_of_your_choice>/libs --with-cxx-optflags=-O3
-</code>
-libxc-2.0.1.tar.gz
-<code>
-CC=icc CFLAGS=-O3 ./configure --prefix=<path_of_your_choice>/libs
-</code>
-=== cp2k ===
-Bug with intel 13 compilers:
-https://groups.google.com/forum/#!msg/cp2k/LorI2Z4pQgc/J8NqdO-wQ2MJ
-own arch file:
-<code>
-CC= icc -openmp -mkl=parallel
-CPP=
-FC=mpiifort -openmp -mkl=parallel
-LD=mpiifort
-AR       = ar -r
-DFLAGS   = -D__INTEL -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK -D__FFTW3
-CPPFLAGS =
-FCFLAGS  = $(DFLAGS) -I$(INTEL_INC) -O3 -xHOST -funroll-loops -fpp -free -I<path_of_your_choice>/libs/include -I/opt/intel/mkl/include/fftw
-FCFLAGS2 = $(DFLAGS) -I$(INTEL_INC) -O1 -xHOST -fpp -free
-LDFLAGS  = $(FCFLAGS) -I$(INTEL_INC) -L<path_of_your_choice>/libs/lib
-#LIBS     =  -lfftw3xf_intel -lderiv -lint -lstdc++  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lpthread -lm -lmkl_core -lxc
-LIBS     =  -L<path_of_your_choice>/libs/lib -lfftw3xf_intel -lint2 -lstdc++  -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lpthread -lm -liomp5 -lmkl_intel_thread -lmkl_intel_lp64 -lmkl_core -lxc
-OBJECTS_ARCHITECTURE = machine_intel.o
-graphcon.o: graphcon.F
-        $(FC) -c $(FCFLAGS2) $<
-</code>