Hi, Great, thanks.
Here is a correction for item 3 on building with -mkl (i forgot to include LAPACK_LIBS): ./configure BLAS_LIBS='-mkl=cluster' LAPACK_LIBS='-mkl=cluster' SCALAPACK_LIBS='-mkl=cluster' scott On Thu, May 04, 2017 at 09:53:47AM +0200, Paolo Giannozzi wrote: > 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
