Thank you. Your proposed changes are now in the development version. Paolo
On Wed, May 3, 2017 at 8:07 PM, Scott Brozell <[email protected]> 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 > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
