CP2K 2.0.4 compilation failed while testing libraries

Fahimeh Baftizadeh fahimeh.b... at googlemail.com
Tue Jul 30 18:26:20 CEST 2013


Hello,

It is almost a week that I am trying to compile CP2K on out cluster but no 
success. I would really appreciate your help and thank you in advance.

I have installed gcc, GotoBLAS, scalapack, Libint, openmpi and all other 
requirements. 
This is the arch file which I have modified according to my libraries path:

CC       = /home/fbafti/CODE/gcc_install_dir/bin/gcc
CPP      =

FC       = /home/fbafti/CODE/openmpi_install_dir/bin/mpif90
LD       = /home/fbafti/CODE/openmpi_install_dir/bin/mpif90

AR       = ar -r

CPPFLAGS =
DFLAGS   = -D__GFORTRAN -D__FFTSG -D__parallel -D__BLACS -D__SCALAPACK 
-D__BLAS -D__LAPACK -D__FFTW3 -D__LIBINT -D__HAS_smm_dnn 
-D__LIBINT_MAX_AM=6 -D__LIBDERIV_MAX_AM1=5
FCFLAGS  = -I/home/fbafti/CODE/fftw3/include 
-I/home/fbafti/CODE/libinit_v1/include/libderiv 
-I/home/fbafti/CODE/libinit_v1/include/libint 
 -I/home/fbafti/CODE/libinit_v1/include/libr12 -O2 -ffast-math 
-funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS)
FFLAGS   = -ffixed-line-length-132 -g -fbounds-check -Wuninitialized -O2 
-ftrapv -fnoautomatic
LDFLAGS  = $(FCFLAGS)
LIBS     = -L/home/fbafti/CODE/GotoBLAS2/libgoto2.so 
 -L/home/fbafti/CODE/scalapack_installer_dir/lib/  -lscalapack \
           -L/home/fbafti/CODE/fftw3/lib/ -lfftw3 \
           -L/share/apps/math_libs/libint/lib/ -lderiv -lint -lstdc++ 
-lpthread

OBJECTS_ARCHITECTURE = machine_gfortran.o

And I run the following in the command line while I am in the makefile 
directory:

make ARCH=Linux-x86-64-gfortran VERSION=popt

and it fails with the following error:

libgoto2.so  -L/home/fbafti/CODE/scalapack_installer_dir/lib/  -lscalapack 
-L/home/fbafti/CODE/fftw3/lib/ -lfftw3 -L/share/apps/math_libs/libint/lib/ 
-lderiv -lint -lstdc++ -lpthread
/home/fbafti/CODE/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-gfortran/popt/libcp2k_lib.a(library_tests.o): 
In function `__library_tests_MOD_matmul_test':
library_tests.F:(.text+0x1d5c): undefined reference to `dgemm_'
library_tests.F:(.text+0x1ddd): undefined reference to `dgemm_'
library_tests.F:(.text+0x1e35): undefined reference to `dgemm_'
library_tests.F:(.text+0x1e8d): undefined reference to `dgemm_'
library_tests.F:(.text+0x1eee): undefined reference to `dgemm_'
/home/fbafti/CODE/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-gfortran/popt/libcp2k_lib.a(library_tests.o):library_tests.F:(.text+0x1f42): 
more undefined references to `dgemm_' follow
/home/fbafti/CODE/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-gfortran/popt/libcp2k_lib.a(mathlib.o): 
In function `__mathlib_MOD_invert_matrix_z':
mathlib.F:(.text+0x5d23): undefined reference to `zgetrf_'
mathlib.F:(.text+0x5e0f): undefined reference to `zlange_'
mathlib.F:(.text+0x5e94): undefined reference to `zgecon_'
mathlib.F:(.text+0x6016): undefined reference to `zgetrs_'
mathlib.F:(.text+0x62a9): undefined reference to `zgerfs_'
/home/fbafti/CODE/cp2k-2.4.0/makefiles/../lib/Linux-x86-64-gfortran/popt/libcp2k_lib.a(mathlib.o): 
In function `__mathlib_MOD_invert_matrix_d':
mathlib.F:(.text+0x74a8): undefined reference to `dgetrf_'
mathlib.F:(.text+0x758a): undefined reference to `dlange_'
mathlib.F:(.text+0x760a): undefined reference to `dgecon_'
mathlib.F:(.text+0x7770): undefined reference to `dgetrs_'

.
.
.
.

Can you help me to solve this problem?
Many thanks
Fahimeh
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