[Q-e-developers] [Pw_forum] parallel installation comments

[Paolo Giannozzi]

Thank you. Your proposed changes are now in the development version.

Paolo

On Wed, May 3, 2017 at 8:07 PM, Scott Brozell <srb at osc.edu> wrote:
> Hi,
>
> Installation of quantum espresso on large commodity clusters, e.g,
> https://www.osc.edu/resources/technical_support/supercomputers/oakley/technical_specifications
> using intel compilers and mvapich mpi has been straightforward in
> the past; for example, configure; make all; worked in 5.2.1.
> However, in 5.4.0, 6.0, and 6.1 the simple procedure above produced
> serial executables.
>
> Attached is a patch file for x_ac_qe_mpi.m4 in 6.1 which corrects
> two problems.  In the four points below, these changes are described,
> a comment on MKL is made, and a typo is reported.
>
> 1.  x_ac_qe_mpi.m4 parallel is used before initialization.
> In the released install/configure, which is based on x_ac_qe_mpi.m4,
> an error occurs because parallel is used before it is initialized:
>
> ./install/configure: line 11602: test: : integer expression expected
>
> This change to x_ac_qe_mpi.m4 fixes that:
> #parallel=0
> ->
> parallel=0
>
> 2.  x_ac_qe_mpi.m4 mpi_libs can be non empty.
> On our computer systems when an MPI is loaded, mvapich or otherwise,
> the environment variable MPI_LIBS is defined.  This causes mpi_libs
> in install/configure to be defined to a non empty string.  But
> other espresso requirements for building parallel executables
> may not be met; in particular, -D__MPI may not be.
>
> This addition at line 28 to x_ac_qe_mpi.m4 fixes that:
> else
>         if test "$use_parallel" -ne 0
>         then
>                 have_mpi=1
>                 parallel=1
>                 try_dflags="$try_dflags -D__MPI"
>         fi
>
> 3.  -mkl for intel compilers is a better way.
> configure's automatic detection of MKL failed on our systems maybe
> because we have available multiple compilers, MPIs, and MKLs.
> Intel compiler versions 11 or later provide the -mkl option.
> This is a much better way since it avoids decrypting MKLs large
> number of files to produce the appropriate -L and -l options.
> Here is how we invoked configure:
>
> ./configure BLAS_LIBS='-mkl=cluster' SCALAPACK_LIBS='-mkl=cluster'
>
> 4.  User Guide typo on p5; user_guide.tex patch file is attached.
>
> Be short: no need to send 128 copies of the same error message just because you this is
> ->
> Be short: no need to send 128 copies of the same error message just because this is
>
> thanks,
> scott
>
> Scott Brozell, Ph.D.
> Scientific Applications Group
> Ohio Supercomputer Center
> Columbus, OH 43212
>
>
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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222