<div dir="ltr">I am trying to compile CP2K 2.6 (sopt, ssmp, popt, psmp) on a Linux Ubuntu 12.04 system. I tried compiling with Intel/MKL, but get runtime fail for all regtests. I then tried GCC/MKL, and most tests again failed. I am currently compiling with: GCC 4.9.1 FFTW 3.3.4 Libint 1.1.4 Libxc 2.2.2 ACML 5.3.1 This works best of the combinations I have tried until now, but I still get about 5% runtime failure on the regtests for serial CP2K. The OpenMP version hangs on Ar-ref-3.inp and never goes further. Linux-x86-64-gfortran.sopt: CC = gcc CPP = FC = gfortran LD = gfortran AR = ar -r DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE FCFLAGS = $(DFLAGS) -O2 --fast-math -ffree-form -ffree-line-length-none \ -ftree-vectorize -funroll-loops -mtune=native\ $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS LIBS = -lacml -lfftw3 -lxcf90 -lxc -lderiv -lint -lm -ldl ------------------------------------------------------------------- Linux-x86-64-gfortran.ssmp: CC = gcc CPP = FC = gfortran LD = gfortran AR = ar -r DFLAGS = -D__ACML -D__FFTW3 -D__LIBINT -D__LIBXC2\ -D__LIBINT_MAX_AM=7 -D__LIBDERIV_MAX_AM1=6 -D__MAX_CONTR=4 CPPFLAGS = $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE FCFLAGS = $(DFLAGS) -O0 -g -ffree-form -ffree-line-length-none\ -fopenmp -ftree-vectorize -funroll-loops\ -mtune=native\ $$FFTW_INCLUDE $$ACML_INCLUDE $$LIBXC_INCLUDE $$LIBINT_INCLUDE LDFLAGS = $(FCFLAGS) $$FFTW_LDFLAGS $$ACML_LDFLAGS $$LIBINT_LDFLAGS $$LIBXC_LDFLAGS -static-libgfortran LIBS = -lacml -lfftw3 -lfftw3_threads -lxcf90 -lxc -lderiv -lint -lm -ldl I have attached the error messages and the list of status of regtest for sopt. Any suggestions to what the problem might be? Thank you! -Birgitte Brydsö </div>