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!