<div dir="ltr">Hello, This may not help but many times it is recommended to consult the Intel MKL Link Line Advisor when linking Intel MKL libraries (ScaLAPACK, BLACS, FFTW3) https://software.intel.com/en-us/articles/intel-mkl-link-line-advisor I always have a much easier time compiling the CP2K code with gfortran+Intel_MKL+Intel_MPI than with Intel's ifort compiler. From the link line advisor, you may need to use something like the following in your LIBS section: LIBS = $(MKLROOT)/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group $(MKLROOT)/lib/intel64/libmkl_gf_lp64.a $(MKLROOT)/lib/intel64/libmkl_core.a $(MKLROOT)/lib/intel64/libmkl_sequential.a -Wl,--end-group $(MKLROOT)/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread -lm Best regards, Marco On Monday, January 26, 2015 at 3:57:27 PM UTC-5, Wadud Miah wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;"><div dir="ltr">Hello, I am getting the following compilation error using the following configuration: intel/<a href="http://13.1.3.192" target="_blank" rel="nofollow" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2F13.1.3.192\46sa\75D\46sntz\0751\46usg\75AFQjCNEJ_TB3r6ZfQRvOgEJy-vP0Paq0bw';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2F13.1.3.192\46sa\75D\46sntz\0751\46usg\75AFQjCNEJ_TB3r6ZfQRvOgEJy-vP0Paq0bw';return true;">13.1.3.192</a> intelmpi/<a href="http://4.1.1.036" target="_blank" rel="nofollow" onmousedown="this.href='http://4.1.1.036';return true;" onclick="this.href='http://4.1.1.036';return true;">4.1.1.036</a> mpiifort -c -O3 -D__INTEL -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 -D__FFTW3 -D__ELPA -I/apps/developers/compilers/intel/12.1.5.339/1/default/mkl/include/fftw/include -I/nobackup/durmwa/elpa-2014.06/include -I/nobackup/durmwa/libint-1.1.4-inst/include -I/nobackup/durmwa/libxc-2.2.1-inst/include acc_event.f90 /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(254): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ) :: , : istat = unlink(TRIM(TARGET) -------------------------------^ /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(258): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ) :: , : istat = rename(TRIM(source) -------------------------------^ /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(329): error #5082: Syntax error, found END-OF-STATEMENT when expecting one of: ) :: , : ierror = chdir(TRIM(dir) ----------------------------^ /nobackup/durmwa/cp2k-2.6.0/src/base/machine_posix.f90(258): error #6631: A non-optional actual argument must be present when invoking a procedure with an explicit interface. [DEST] istat = rename(TRIM(source) ------------^ compilation aborted for machine_internal.f90 (code 1) make[3]: *** [machine_internal.o] Error 1 make[3]: *** Waiting for unfinished jobs.... make[2]: *** [all] Error 2 make[1]: *** [popt] Error 2 make: *** [all] Error 2 I have also tried with gfortran 4.8.1, but I still get the same problem. Below is my makefile: # ELPA_LIB = /nobackup/durmwa/elpa-2014.06/lib ELPA_INC = /nobackup/durmwa/elpa-2014.06/include LIBINT_LIB = /nobackup/durmwa/libint-1.1.4-inst/lib LIBINT_INC = /nobackup/durmwa/libint-1.1.4-inst/include LIBXC_LIB = /nobackup/durmwa/libxc-2.2.1-inst/lib LIBXC_INC = /nobackup/durmwa/libxc-2.2.1-inst/include INTEL_MKL_LIB = /apps/developers/compilers/intel/12.1.5.339/1/default/mkl/lib/intel64 FFTW3_PATH = /apps/developers/compilers/intel/12.1.5.339/1/default/mkl/include/fftw # CC = cc CPP = cpp FC = mpiifort LD = mpiifort AR = ar -r CPPFLAGS = DFLAGS = -D__INTEL -D__parallel -D__SCALAPACK -D__LIBINT -D__LIBXC2 -D__FFTW3 -D__ELPA FCFLAGS = -O3 $(DFLAGS) -I${FFTW3_PATH}/include -I${ELPA_INC} -I$(LIBINT_INC) -I$(LIBXC_INC) LDFLAGS = $(FCFLAGS) -L$(LIBINT_LIB) -L${FFTW3_PATH}/lib64 -L$(INTEL_MKL_LIB) -L$(LIBXC_LIB) -L$(ELPA_LIB) LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64 -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \ -lderiv -lint -lfftw3 -lxc -lelpa Any help will be greatly appreciated. Regards, </div></blockquote></div>