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Ab initio Calculations Using Elk Code

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Compilation of Elk 6.2.8

 

Andrew Shyichuk

Andrew Shyichuk - 2019-08-14

Dear Users,

I have trouble compiling Elk 6.2.8 with GCC 7.4.0.

In particular, with multithreaded OpenBLAS 0.3.4 ( in make.inc: LIB_LPK = -lopenblas, SRC_OBLAS = ), I get:

mpifort -O3 -ffast-math -funroll-loops -fopenmp  -o elk ...
{many modules here}
blis_init.o: In function `blis_init_':
blis_init.f90:(.text+0x8): undefined reference to `bli_thread_set_num_threads_'
setupw90.o: In function `setupw90_':
setupw90.f90:(.text+0x6c1): undefined reference to `wannier_setup_'

Alternatively, with LIB_LPK = lapack.a blas.a, I additionally get:

oblas_init.o: In function `oblas_init_':
oblas_init.f90:(.text+0x8): undefined reference to `openblas_set_num_threads_'

Are those bugs, or am I doing something wrong?

Thank you.
Andrew.

 

  • Last edit: Andrew Shyichuk 2019-08-14

  • Andrew Shyichuk

    Andrew Shyichuk - 2019-08-14

    Update: Fixed by adding SRC_BLIS = blis_stub.f90 and SRC_W90S = w90_stub.f90 to make.inc.

     

Last edit: Andrew Shyichuk 2019-08-16

 

https://sourceforge.net/p/elk/discussion/897820/thread/6d9c09a2a8/ 

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