<div dir="ltr"><div>I am attempting to build CP2K 2.6.0 using GCC 4.9.2, FFTW3, OPENMPI 1.6, and Intel MKL 12.1. I use a module system to set the environment variables included in the arch file. The code builds without incident, but when attempting to run the parallel code, I simply get n copies of the output before it fails due to (what I think is) an out of memory error when attempting to perform the SCF wave function optimization. I am building with a slightly modified Linux-x86_64-mkl_empa arch file.</div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint">CC = cc FC = mpif90 LD = mpif90 AR = ar -r CPPFLAGS = DFLAGS = -D__parallel -D__GFORTRAN -D__SCALAPACK -D__BLACS -D__FFTSG -D__LIBINT -D__FFTW3 -D__ELPA -D__LIBCX2 FCFLAGS = -O3 -ffast-math -funroll-loops -ftree-vectorize -march=native -ffree-form $(DFLAGS) -g -I$(MKL_INCLUDE) -I$(FFTW_INCLUDE) \ -I$(HOME)/build/cp2klibs/include -I$(HOME)/build/cp2klibs/include/elpa/modules LDFLAGS = $(FCFLAGS) -L$(HOME)/build/cp2klibs/lib -L$(GNU_LIBS) -L$(MKL_LIB) -L$(FFTW_LIB) -L$(MPIHOME)/lib LIBS = -lmkl_scalapack_lp64 -lmkl_blacs_openmpi_lp64 -lmkl_gf_lp64 -lmkl_sequential -lmkl_core \ -lderiv -lint -lfftw3 -lxc -lelpa </div></code></div><div> </div><div>It does appear the the executable, which compiles without error is properly linked. The output for ldd is shown:</div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint"> linux-vdso.so.1 => (0x00007ffff7fde000) libmkl_scalapack_lp64.so => /opt/intel-12.1/mkl/lib/intel64/libmkl_scalapack_lp64.so (0x00007ffff77c5000) libmkl_gf_lp64.so => /opt/intel-12.1/mkl/lib/intel64/libmkl_gf_lp64.so (0x00007ffff6fde000) libmkl_sequential.so => /opt/intel-12.1/mkl/lib/intel64/libmkl_sequential.so (0x00007ffff6900000) libmkl_core.so => /opt/intel-12.1/mkl/lib/intel64/libmkl_core.so (0x00007ffff5895000) libfftw3.so.3 => /opt/fftw-3.2/usr/lib64/libfftw3.so.3 (0x00007ffff5596000) libmpi_f90.so.1 => /opt/openmpi-1.6-gnu/lib/libmpi_f90.so.1 (0x00007ffff5393000) libmpi_f77.so.1 => /opt/openmpi-1.6-gnu/lib/libmpi_f77.so.1 (0x00007ffff5160000) libmpi.so.1 => /opt/openmpi-1.6-gnu/lib/libmpi.so.1 (0x00007ffff4dbb000) libdl.so.2 => /lib64/libdl.so.2 (0x00007ffff4b82000) libgfortran.so.3 => /usr/lib64/libgfortran.so.3 (0x00007ffff4890000) libm.so.6 => /lib64/libm.so.6 (0x00007ffff460b000) libnuma.so.1 => /usr/lib64/libnuma.so.1 (0x00007ffff4402000) librt.so.1 => /lib64/librt.so.1 (0x00007ffff41fa000) libnsl.so.1 => /lib64/libnsl.so.1 (0x00007ffff3fe0000) libutil.so.1 => /lib64/libutil.so.1 (0x00007ffff3ddd000) libgcc_s.so.1 => /lib64/libgcc_s.so.1 (0x00007ffff3bc7000) libpthread.so.0 => /lib64/libpthread.so.0 (0x00007ffff39a9000) libc.so.6 => /lib64/libc.so.6 (0x00007ffff3615000) /lib64/ld-linux-x86-64.so.2 (0x00007ffff7fdf000) </div></code></div><div> On a related note, I have noticed in other arch files the </div><div class="prettyprint" style="background-color: rgb(250, 250, 250); border: 1px solid rgb(187, 187, 187); word-wrap: break-word;"><code class="prettyprint"><div class="subprettyprint">suggestion to include #Better with mkl (intel lapack/blas) only #DFLAGS = -D__INTEL -D__FFTSG -D__parallel </div></code></div><div>Does this preclude the use of -D__SCALAPCK and -D__BLACS? </div>P.S. Has anyone had any luck (and it seems that successfully building CP2K with intel compilers is entirely due to luck) with building CP2K with intel compilers? I have attempted to use versions >=12.1 with out success using modified arch files. It appears that the icc compiler is not processing *.F files at all, and builds empty (*.a) libraries. <div> </div><div>Thanks,</div><div>Chris</div></div>