[Pw_forum] compilation problems on MVS-10P and MVS-100K (again)

[Denis E. Zavelev]

 Hello all!

Some days ago I tried to compile QE (5.3.0 and 5.2.1) on MVS-100K (one of supercomputers of JSCC RAS). I haven't got success, we decided that the problem can be in obsolete MVAPICH  1.2rc1 and Intel MKL  2011.3.174  versions. I contacted system administrator and he told me that they will never update MPI and MKL software on that cluster, but I also may use MVS-10P supercomputer that has newer software.
I was obtaining an error in PW compilation, but after James Johns advices to run configure script with
BLAS_LIBS="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core" SCALAPACK_LIBS="-lmkl_scalapack_lp64 -lmkl_blacs_intelmpi_lp64"
and then manually edit make.sys  adding the flag -I$(MKLROOT)/include/fftw to IFLAG=-I../  and also add FFT_LIBS  = -lmkl_intel_lp64 -lmkl_sequential -lmkl_core
it compiled.
I also compiled NEB, but PHONON failed.

But when I tried to test compiled executables, I've got the following:
-sh-4.1$ ./check-pw.x.j
Checking atom-lsda...passed
Checking atom-occ1...########################################################################################################################
# FROM IOTK LIBRARY, VERSION 1.2.0
# UNRECOVERABLE ERROR (ierr=1)
# ERROR IN: iotk_close_write (iotk_files.f90:526)
# CVS Revision: 1.20 
# unit
iostat=28
########################################################################################################################
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
FAILED with error condition!
Input: atom-occ1.in, Output: atom-occ1.out, Reference: atom-occ1.ref
Aborting


Any ideas?



------------------------
Best regards,
Denis E. Zavelev
Junior research assistant, PhD Chem.
Laboratory of catalytic nanotechnologies
TIPS RAS



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