cp2k 5.1 developer version install

kushal ramakrishna gyro... at gmail.com
Fri Apr 27 10:32:55 UTC 2018


We are trying to install the 5.1 developer version as it supports Libxc 
4.0.4 (this is important as we need the new functionals implemented in the 
latest version of the Libxc ). The sopt version is installed and so far has 
no issues. The psmp version is compiling but the tests are failing (157 
tests of 167 are fine). The compiler error is given below

collect2: error: ld returned 1 exit status
make[3]: *** 
Error 1
make[2]: *** [all] Error 2
make[1]: *** [psmp] Error 2
make: *** [all] Error 2

The psmp arch makefile is given below

CC = mpicc
FC = mpif90
LD = mpif90
AR = ar -r

FFTW_INC = /opt/pkg/numlib/fftw/3.3.7/gnu/4.8.2/64/opt/include
FFTW_LIB = /opt/pkg/numlib/fftw/3.3.7/gnu/4.8.2/64/opt/lib
LIBINT_INC = /opt/pkg/numlib/libint/1.1.4/gnu/4.8.2/64/opt/include
LIBINT_LIB = /opt/pkg/numlib/libint/1.1.4/gnu/4.8.2/64/opt/lib

LIBXC_INC = /opt/pkg/numlib/libxc/4.0.4/gnu/4.8.2_ramakrishna/include
LIBXC_LIB = /opt/pkg/numlib/libxc/4.0.4/gnu/4.8.2_ramakrishna/lib

LIBXSMM_INC = /opt/pkg/numlib/libxsmm/1.9.34/gnu/4.8.2/64/opt/include
LIBXSMM_LIB = /opt/pkg/numlib/libxsmm/1.9.34/gnu/4.8.2/64/opt/lib

-D__parallel -D__SCALAPACK

FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\
-fopenmp -ftree-vectorize -funroll-loops -mtune=native -std=f2008\

LIBS = -lstdc++ -lfftw3 -lm -llapack -lblas\
-L$(LIBXC_LIB) -lxcf03 -lxc\
-ldl -lpthread

Best Regards,

Kushal Ramakrishna 
Instiute of Radiation Physics
HZDR, Germany

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