[AMBER-Developers] cpptraj mkl

From: Scott Brozell <sbrozell.rci.rutgers.edu>
Date: Mon, 20 Mar 2017 22:08:54 -0400


I just pushed a fix for -mkl and cpptraj
    Added -mkl handling to cpptraj specific variables to fix this:
    ./configure -mkl intel
    make install
    icpc -o cpptraj ActionFrameCounter.o ... readline/libreadline.a
    -L/tmp/amber/lib -lfftw3 /tmp/amber/lib/libarpack.a /tmp/amber/lib/liblapack.a
    /tmp/amber/lib/libblas.a -lifport -lifcore -L/tmp/amber/lib -lsander /tmp/amber/lib/libnetcdf.a -lbz2 -lz xdrfile/libxdrfile.a
    icpc: error #10236: File not found: '/tmp/amber/lib/liblapack.a'
    icpc: error #10236: File not found: '/tmp/amber/lib/libblas.a'
    make[4]: *** [cpptraj] Error 1

and i noticed that cpptraj is always using parallel mkl (via -mkl without
any qualifications) as opposed to -mkl=sequential. Is that intentional ?

Note also that the two threads of mkl support in our configure
MKL_HOME and -mkl should probably be handled in a more unified manner -
potential post release future work.


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Received on Mon Mar 20 2017 - 19:30:03 PDT
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