Error in diagonalization (Siesta) with >=2018.2.046

[nickpapior]

I am trying out the latest MKL version with Siesta (4.0.2). However, I keep on getting

{    0,    0}:  On entry to 
PDSTEDC parameter number   10 had an illegal value 
....

for 2018.2.046 and 2018.3.051. I am compiling and running on the same node in a for loop:

for v in 2017.7.065 2018.0.033  2018.1.038 2018.2.046 2018.3.051
do
module purge
module load intel/$v
module load intel/$v.mkl
module load intel/$v.mpi
make clean
make
cd Tests/si64
make SIESTA="mpiexec -np $PBS_NP ../../../siesta" label=$v
cd ../../
done

Note that only the last two are failing with the above error message.
The arch.make file is this:

SIESTA_ARCH=intel-mpi
FC=mpiifort

FFLAGS = -O2 -xHost -fp-model precise -prec-sqrt -prec-div \
     -fimf-precision=high -ip -mp1 -fpp -heap-arrays 1024 -i4 \
   -double-size 64 -real-size 32 \
     -warn unused,truncated_source,uncalled,declarations,usage
FFLAGS_SPECIAL= -O1 -xHost -ip -mp1 -fpp -heap-arrays 1024 -i4 \
    -double-size 64 -real-size 32 -fp-model precise \
        -warn unused,truncated_source,uncalled,declarations,usage

DUMMY_FOX=--enable-dummy
FFLAGS_DEBUG=-g -O0 -debug full -traceback -C
LDFLAGS= -static-intel -static-libgcc
RANLIB=ranlib
FC_SERIAL=ifort
#
NETCDF_LIBS=
NETCDF_INTERFACE=
FPPFLAGS_CDF=

MPI_INTERFACE=libmpi_f90.a
MKL_INCLUDE=-I$(MKLROOT)/include/intel64/lp64
MPI_LIBS=-L$(I_MPI_ROOT)/intel64/lib -lmpi
MKL_LIBS=$(MKLROOT)/lib/intel64
MPI_INCLUDE=-I$(I_MPI_ROOT)/intel64/include
INCFLAGS=$(MPI_INCLUDE) $(MKL_INCLUDE)
#
FPPFLAGS_MPI=-DMPI -DMPI_TIMING -DFC_HAVE_FLUSH -DFC_HAVE_ABORT -DSIESTA__NO_MRRR
##
NETCDF_LIBS=
NETCDF_INTERFACE=
##
LIBS=   $(MPI_LIB) -mkl=parallel \
  ${MKLROOT}/lib/intel64/libmkl_blas95_lp64.a \
  ${MKLROOT}/lib/intel64/libmkl_scalapack_lp64.a \
  -Wl,--start-group \
  ${MKLROOT}/lib/intel64/libmkl_intel_lp64.a \
  ${MKLROOT}/lib/intel64/libmkl_sequential.a \
  ${MKLROOT}/lib/intel64/libmkl_core.a \
  ${MKLROOT}/lib/intel64/libmkl_blacs_intelmpi_lp64.a \
  -Wl,--end-group -lstdc++ -lpthread -lm -ldl
#
SYS=nag
FPPFLAGS= $(FPPFLAGS_CDF) $(FPPFLAGS_MPI)
##
atom.o: atom.F
        $(FC) -c $(FFLAGS_SPECIAL) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
state_analysis.o: state_analysis.F
        $(FC) -c $(FFLAGS_SPECIAL) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $<
.F90.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $<
.f90.o:
        $(FC) -c $(FFLAGS) $(INCFLAGS) $<

I am running the test with 8 cores, and the architechture is: XeonE5-2665.

Thanks!

[Gennady_F_Intel]

thanks for report. We don't know about such problem. Which version of MKL do you use before?

[nickpapior]

Hi Gennady,

As I wrote above, I have tested these versions:

Siesta 4.0.2:

- 2017.7.065 [works]

- 2018.0.033 [works]

- 2018.1.038 [works]

- 2018.2.042 [fails]

- 2018.3.051 [fails]

1) The code is exactly the same.

2) The arch.make is exactly the same.

The problem (I guess) is the LWORK size. Generally Siesta version (4.0 and prior)

are calculating the work-size manually, and they have always been "enough".

In 4.1 and later the diagonalization routines are using the lwork = -1 query scheme (to rely on the LAPACK/ScaLAPACK implementations), and hence here all MKL versions works correctly.

So has anything changed in the required work-array sizes in the latest MKL versions? If so, how can I track those changes?

[nickpapior]

Bump issue!

[nickpapior]

For future reference.

This has to do with Intel MKL trying to internally select the best 2D distribution (regardless of user request!).

Essentially this means that the workspace required is not as the documentation specifies since the used distribution is different.

I've been told it was fixed in 2019 and onwards, but I don't know for sure...