Dear all
I compiled siesta successfully.
But when I run it
there is following error and this error will not show when I use 2cpu.
I also attached my arch.make file. does anyone know the reason?
Thank you a lot
Min Gao
------------------------------ERROR------------------------------------------------------
"siesta: iscf Eharris(eV) E_KS(eV) FreeEng(eV) dDmax Ef(eV)
siesta: 1 -214.1196 -217.3643 -217.3643 0.9704 -4.9816
timer: Routine,Calls,Time,% = IterSCF 1 11.164 92.63
elaps: Routine,Calls,Wall,% = IterSCF 1 3.191 87.83
siesta: 2 -224.4327 -215.5032 -215.5032 0.3845 -4.2634
siesta: 3 -219.9645 -216.1254 -216.1254 0.2975 1.0837
siesta: 4 NaN -216.1943 -216.1943 NaN 1.1063
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.Intel MKL
ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.
Intel MKL ERROR: Parameter 4 was incorrect on entry to DLASCL.{ 0,
0}: On entry to
DSTEQR parameter number -8 had an illegal value
{ 1, 1}: On entry to
DSTEQR parameter number -8 had an illegal value
"
------------------------------ERROR-------END-----------------------------------------------
-----------------------ARCH.MAKE------------------------------------------------------------
.SUFFIXES:
.SUFFIXES: .f .F .o .a .f90 .F90
SIESTA_ARCH=x86_64-unknown-linux-gnu--unknown
FPP=
FPP_OUTPUT=
FC=mpiifort
RANLIB=ranlib
SYS=nag
SP_KIND=4
DP_KIND=8
KINDS=$(SP_KIND) $(DP_KIND)
FFLAGS=-g -O2
FPPFLAGS= -DMPI -DFC_HAVE_FLUSH -DFC_HAVE_ABORT
LDFLAGS=
ARFLAGS_EXTRA=
FCFLAGS_fixed_f=
FCFLAGS_free_f90=
FPPFLAGS_fixed_F=
FPPFLAGS_free_F90=
COMP_LIBS=dc_lapack.a
NETCDF_LIBS=
NETCDF_INTERFACE=
MKLROOT=/home100/opt/intel/compilers_and_libraries_2016.0.109/linux/mkl/lib/intel64
LIBS= -L$MKLROOT/lib/intel64 -lmkl_scalapack_lp64 -lmkl_intel_lp64
-lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_lp64 -lpthread -lm
#SIESTA needs an F90 interface to MPI
#This will give you SIESTA's own implementation
#If your compiler vendor offers an alternative, you may change
#to it here.
MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=/home100/opt/intel/compilers_and_libraries_2018.1.163/linux/mpi/intel64/include.
#Dependency rules are created by autoconf according to whether
#discrete preprocessing is necessary or not.
.F.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_fixed_F) $<
.F90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FPPFLAGS) $(FPPFLAGS_free_F90) $<
.f.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_fixed_f) $<
.f90.o:
$(FC) -c $(FFLAGS) $(INCFLAGS) $(FCFLAGS_free_f90) $<
-----------------------ARCH.MAKE---END---------------------------------------------------------
