Hello,<div><br></div><div>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.</div><div><br></div><div>I have installed gcc, GotoBLAS, scalapack, Libint, openmpi and all other requirements. </div><div>This is the arch file which I have modified according to my libraries path:</div><div><br></div><div><div>CC       = /home/fbafti/CODE/gcc_install_dir/bin/gcc</div><div>CPP      =</div><div><br></div><div>FC       = /home/fbafti/CODE/openmpi_install_dir/bin/mpif90</div><div>LD       = /home/fbafti/CODE/openmpi_install_dir/bin/mpif90</div><div><br></div><div>AR       = ar -r</div><div><br></div><div>CPPFLAGS =</div><div>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</div><div>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)</div><div>FFLAGS   = -ffixed-line-length-132 -g -fbounds-check -Wuninitialized -O2 -ftrapv -fnoautomatic</div><div>LDFLAGS  = $(FCFLAGS)</div><div>LIBS     = -L/home/fbafti/CODE/GotoBLAS2/libgoto2.so  -L/home/fbafti/CODE/scalapack_installer_dir/lib/  -lscalapack \</div><div>           -L/home/fbafti/CODE/fftw3/lib/ -lfftw3 \</div><div>           -L/share/apps/math_libs/libint/lib/ -lderiv -lint -lstdc++ -lpthread</div><div><br></div><div>OBJECTS_ARCHITECTURE = machine_gfortran.o</div></div><div><br></div><div>And I run the following in the command line while I am in the makefile directory:</div><div><br></div><div>make ARCH=Linux-x86-64-gfortran VERSION=popt</div><div><br></div><div>and it fails with the following error:</div><div><div><br></div><div>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</div><div>/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':</div><div>library_tests.F:(.text+0x1d5c): undefined reference to `dgemm_'</div><div>library_tests.F:(.text+0x1ddd): undefined reference to `dgemm_'</div><div>library_tests.F:(.text+0x1e35): undefined reference to `dgemm_'</div><div>library_tests.F:(.text+0x1e8d): undefined reference to `dgemm_'</div><div>library_tests.F:(.text+0x1eee): undefined reference to `dgemm_'</div><div>/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</div><div>/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':</div><div>mathlib.F:(.text+0x5d23): undefined reference to `zgetrf_'</div><div>mathlib.F:(.text+0x5e0f): undefined reference to `zlange_'</div><div>mathlib.F:(.text+0x5e94): undefined reference to `zgecon_'</div><div>mathlib.F:(.text+0x6016): undefined reference to `zgetrs_'</div><div>mathlib.F:(.text+0x62a9): undefined reference to `zgerfs_'</div><div>/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':</div><div>mathlib.F:(.text+0x74a8): undefined reference to `dgetrf_'</div><div>mathlib.F:(.text+0x758a): undefined reference to `dlange_'</div><div>mathlib.F:(.text+0x760a): undefined reference to `dgecon_'</div><div>mathlib.F:(.text+0x7770): undefined reference to `dgetrs_'</div></div><div><br></div><div>.</div><div>.</div><div>.</div><div>.</div><div><br></div><div>Can you help me to solve this problem?</div><div>Many thanks</div><div>Fahimeh</div>