<div dir="ltr">Hi, I would try to change the order of the libraries in the link step, because this matters. Just check the arch files in cp2k/arch to get an idea of an appropriate order. The usual link order is libscalapack, liblapack, and then libblas. The libtmglib is not needed. Matthias On Sunday, 9 November 2014 20:28:52 UTC+1, aldol wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hi, I am new to cp2k and am trying to install its parallel version. I downloaded the BLAS, LAPACK and SCALAPACK libraries and installed them as follows: Installing BLAS gunzip blas.tgz tar -xvf blas.tar cd BLAS gfortran -c -O3 *.f ar rv libblas.a *.o Installing LAPACK tar -xvf lapack-3.5.0.tar cd lapack-3.5.0 cp INSTALL/make.inc.gfortran ./make.inc change BLASLIB = ../../librefblas.a to BLASLIB=~/chandan/softs/forcp2k/BLAS/libblas.a make 1> make.out 2>&1 & Installing SCALAPACK tar -xvf scalapack-2.0.2.tar cd scalapack-2.0.2 cp SLmake.inc.example SLmake.inc vi SLmake.inc Then I change FC = mpif90 to FC=/home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpif90 and CC = mpicc to CC=/home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpicc BLASLIB= -lblas to BLASLIB= -lblas -L/home/rbs/chandan/softs/forcp2k/BLAS/ LAPACKLIB = -llapack to LAPACKLIB = -llapack -L/home/rbs/chandan/softs/forcp2k/lapack-3.5.0/ make 1> make.out 2>&1 & My arch file is as follows: ***************** CC = /home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpicc CPP = FC = /home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpif90 LD = /home/rbs/chandan/softs/openmpi-1.8.3-gcc-4.9.1/bin/mpif90 AR = ar -r FFTW_INC = /home/rbs/chandan/softs/fftw-3.3.4-openmpi-1.8.3-gcc-4.9.1/include FFTW_LIB = /home/rbs/chandan/softs/fftw-3.3.4-openmpi-1.8.3-gcc-4.9.1/lib LIBINT_INC = /home/rbs/chandan/softs/LIBINT/include LIBINT_LIB = /home/rbs/chandan/softs/LIBINT/lib LIBXC_INC = /home/rbs/chandan/softs/LIBXC/include LIBXC_LIB = /home/rbs/chandan/softs/LIBXC/lib LIBBLAS = /home/rbs/chandan/softs/forcp2k/BLAS LIBLAPACK = /home/rbs/chandan/softs/forcp2k/lapack-3.5.0 LIBSCALAPACK = /home/rbs/chandan/softs/forcp2k/scalapack-2.0.2 DFLAGS = -D__GFORTRAN -D__FFTACML -D__FFTSG -D__FFTW3 -D__LIBINT -D__LIBXC2\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4\ -D__parallel -D__BLACS -D__SCALAPACK CPPFLAGS = FCFLAGS = $(DFLAGS) -O2 -ffast-math -ffree-form -ffree-line-length-none\ -ftree-vectorize -funroll-loops \ -mtune=native\ -I$(ACML_INC) -I$(FFTW_INC) -I$(LIBINT_INC) -I$(LIBXC_INC) LDFLAGS = $(FCFLAGS) -static-libgfortran LIBS = $(FFTW_LIB)/libfftw3.a\ $(LIBXC_LIB)/libxc.a\ $(LIBINT_LIB)/libderiv.a\ $(LIBINT_LIB)/libint.a\ $(LIBBLAS)/libblas.a \ $(LIBLAPACK)/liblapack.a \ $(LIBLAPACK)/libtmglib.a \ $(LIBSCALAPACK)/libscalapack.a **************************************** Now cp2k compilation stops with the error: /home/rbs/local/lib64/gcc/x86_64-unknown-linux-gnu/4.9.1/../../../../x86_64-unknown-linux-gnu/bin/ld: Warning: size of symbol `build_eri' changed from 19208 in /home/rbs/chandan/softs/cp2k-2.5.1/makefiles/../lib/Linux-x86-64-gfortran-openmpi-libint-blas-lapack/popt/libcp2k_lib.a(hfx_libint_wrapper.o) to 5000 in /home/rbs/chandan/softs/LIBINT/lib/libint.a(init_libint.o) /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(strtri.o): In function `strtri_': strtri.f:(.text+0x264): undefined reference to `strmm_' strtri.f:(.text+0x2ac): undefined reference to `strsm_' strtri.f:(.text+0x580): undefined reference to `strmm_' strtri.f:(.text+0x5eb): undefined reference to `strsm_' /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(dgecon.o): In function `dgecon_': dgecon.f:(.text+0x3d6): undefined reference to `idamax_' /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(dgetri.o): In function `dgetri_': dgetri.f:(.text+0x2ee): undefined reference to `dswap_' /home/rbs/chandan/softs/forcp2k/lapack-3.5.0/liblapack.a(dlacn2.o): In function `dlacn2_': dlacn2.f:(.text+0xb1): undefined reference to `dasum_' dlacn2.f:(.text+0x130): undefined reference to `dasum_' dlacn2.f:(.text+0x1ff): undefined reference to `idamax_' dlacn2.f:(.text+0x2c0): undefined reference to `idamax_' dlacn2.f:(.text+0x348): undefined reference to `dasum_' The problem seems that these functions are not present in liblapack.a So I checked using: nm -A libblas.a |grep strmm The output was: libblas.a:strmm.o:0000000000000000 r .LC8 libblas.a:strmm.o: U lsame_ libblas.a:strmm.o: U memset libblas.a:strmm.o:0000000000000000 T strmm_ libblas.a:strmm.o: U xerbla_ and nm -A liblapack.a |grep strmm The output was: liblapack.a:sgehrd.o: U strmm_ liblapack.a:slahr2.o: U strmm_ liblapack.a:slaqr5.o: U strmm_ liblapack.a:slarfb.o: U strmm_ liblapack.a:slarzb.o: U strmm_ liblapack.a:slauum.o: U strmm_ liblapack.a:ssygst.o: U strmm_ liblapack.a:ssygv.o: U strmm_ liblapack.a:ssygvd.o: U strmm_ liblapack.a:ssygvx.o: U strmm_ liblapack.a:ssytri2x.o: U strmm_ liblapack.a:strtri.o: U strmm_ liblapack.a:spftri.o: U strmm_ liblapack.a:stftri.o: U strmm_ liblapack.a:sgeqrt3.o: U strmm_ liblapack.a:stprfb.o: U strmm_ SO my guess is that the function strmm_ is present in BLAS. Is this a linking issue ?? If so how to do the correctly link BLAS, LAPACK and SCALAPACK ? Did I miss some flags in the arch file ? Any help would be deeply appreciated. I am attaching the output files from make for the libraries and cp2k. Thanks in advance, Chandan </div></blockquote></div>