<html><head><meta http-equiv="Content-Type" content="text/html charset=utf-8"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class=""><div class=""><br class=""></div>Hi Andrew,<div class=""><br class=""></div><div class=""><div class="">Are you trying to just build espresso 5.2.1, or are you trying to build it using some custom linear algebra libraries? On a Cray you’re encouraged strongly *not* to stuff around with custom BLAS/FFT/scalapack/etc. The programming environments are set up so you don’t need to do that, and for example on our XC40 you can build SVN espresso just with:</div><div class=""><br class=""></div><div class="">module swap PrgEnv-cray PrgEnv-gnu</div><div class="">./configure —enable-parallel —with-scalapack=yes FC=ftn CC=cc </div><div class="">make all</div><div class=""><br class=""></div><div class="">You can do the same for PrgEnv-intel (it’s exactly the same configure line) but it’s still wise to use the MKL link line advisor to change make.sys as necessary - you can copy and paste directly from the link line advisor as Cray set $MKLROOT properly when you load PrgEnv-intel.</div><div class=""><br class=""></div><div class="">Our cluster guys made a wiki entry about QE on the XC40 using the intel suite here:</div><div class=""><br class=""></div><div class=""><a href="https://portal.ivec.org/docs/Supercomputers/Magnus/Quantum_Espresso" class="">https://portal.ivec.org/docs/Supercomputers/Magnus/Quantum_Espresso</a></div><div class=""><br class=""></div><div class="">It’s not quite the same as the link line advisor but it works (except XSpectra, you need the gnu environment to get that to work on our XC40 for some reason). </div><div class=""><br class=""></div><div class="">Kane</div><div class=""><br class=""></div><div class=""><br class=""></div><div class=""><div><blockquote type="cite" class=""><div class="">On 10 Nov 2015, at 01:10, Andrew Downs <<a href="mailto:andrew.downs@mail.com" class="">andrew.downs@mail.com</a>> wrote:</div><br class="Apple-interchange-newline"><div class=""><div class=""><div style="font-family: Verdana;font-size: 12.0px;" class=""><div class="">Hello,</div>
<div class=""> </div>
<div class="">I've been able to jump a few hurdles that have come up in my compile process, but this one has me stumped.</div>
<div class="">I'm compiling on a Cray XC-40, and another researcher here was able to build 5.1.1 with out BLAS and MKL libraries.</div>
<div class="">He and I assumed 5.2.1 should also work under the same circumstances, but this may turn out not to be the case.</div>
<div class=""> </div>
<div class="">my configure line is as follows:</div>
<div class=""><br class="">
./configure ARCH=x86_64 MPIF90=ftn FFLAGS="-O3" CC=icc CFLAGS=-O3 --prefix=/usr/cta/unsupported/qe/espresso-5.2.1</div>
<div class=""> </div>
<div class="">relevant part of make.sys:</div>
<div class=""> </div>
<div class="">
<div class="">LDFLAGS=--static -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include/ -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include/intel64/lp64/<br class="">
BLAS_LIBS=/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_sequential.a -Wl,--end-group /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread -lm<br class="">
LAPACK_LIBS=/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_intel_lp64.a /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_core.a<br class="">
SCALAPACK_LIBS=/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group<br class="">
FFT_LIBS=/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_cdft_core.a</div>
<div class=""> </div>
</div>
<div class=""> </div>
<div class="">make all output:</div>
<div class="">ftn --static -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include/ -I/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/include/intel64/lp64/ -o pw.x \<br class="">
pwscf.o libpw.a ../../Modules/libqemod.a ../../flib/ptools.a ../../flib/flib.a ../../clib/clib.a ../../iotk/src/libiotk.a /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_scalapack_lp64.a -Wl,--start-group /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_intel_lp64.a /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_core.a /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_cdft_core.a /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_sequential.a -Wl,--end-group /opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a -lpthread -lm<br class="">
/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_core.a(mkl_memory.o): In function `mkl_serv_set_memory_limit':<br class="">
../../../../serv/kernel/mkl_memory.c:(.text+0x521): warning: Using 'dlopen' in statically linked applications requires at runtime the shared libraries from the glibc version used for linking<br class="">
/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(dgesd2d_.o): In function `dgesd2d_':<br class="">
../../../../scalapack/BLACS/SRC/MPI/dgesd2d_.c:(.text+0x92): undefined reference to `mkl_serv_get_mpi_wrappers'<br class="">
/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(dgesd2d_.o): In function `dsendrecv_':<br class="">
../../../../scalapack/BLACS/SRC/MPI/dgesd2d_.c:(.text+0x142): undefined reference to `mkl_serv_get_mpi_wrappers'<br class="">
../../../../scalapack/BLACS/SRC/MPI/dgesd2d_.c:(.text+0x162): undefined reference to `mkl_serv_get_mpi_wrappers'<br class="">
../../../../scalapack/BLACS/SRC/MPI/dgesd2d_.c:(.text+0x1aa): undefined reference to `mkl_serv_get_mpi_wrappers'<br class="">
../../../../scalapack/BLACS/SRC/MPI/dgesd2d_.c:(.text+0x1da): undefined reference to `mkl_serv_get_mpi_wrappers'<br class="">
/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64/libmkl_blacs_intelmpi_lp64.a(dgesd2d_.o):../../../../scalapack/BLACS/SRC/MPI/dgesd2d_.c:(.text+0x1ea): more undefined references to `mkl_serv_get_mpi_wrappers' follow<br class="">
make[2]: *** [pw.x] Error 1<br class="">
make[2]: Leaving directory `/p/home/adowns/espresso-5.2.1/PW/src'<br class="">
make[1]: *** [pw] Error 1<br class="">
make[1]: Leaving directory `/p/home/adowns/espresso-5.2.1/PW'<br class="">
make: *** [pw] Error 1<br class="">
</div></div></div>
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