[Smeagol-discuss] calculation problems

[wlxyfeng at mail.ustc.edu.cn]

Dear all,
  Now we use smeagol to do some test, the problem is that it always stops before
finishing all the calculations. The test is the second case of J. Chem. Phys.
129, 074710(2008). All the names of the output files are as follows:
Al.ion        CHLOCAL.C       DB-Trans.alloc     H.ion       KB.L1.1.C   
ORB.S1.1.S   ORB.S3.1.C     S.POT.CONF
Al.ion.xml    CHLOCAL.H       DB-Trans.ANI       H.ion.xml   KB.L1.1.H   
ORB.S1.2.C   ORB.S3.1.S     S.psf
Al-Leads.DM   CHLOCAL.S       DB-Trans.CHR       H.POT.CONF  KB.L1.1.S   
ORB.S1.2.H   out.fdf        VNA.Al
Al-Leads.HST  C.ion           DB-Trans.CUR       H.psf       KB.L2.1.Al  
ORB.S1.2.S   RED_VLOCAL.Al  VNA.C
Al.POT.CONF   C.ion.xml       DB-Trans.DM        INPUT_TMP   KB.L2.1.H   
ORB.S2.1.Al  RED_VLOCAL.C   VNA.H
Al.psf        C.POT.CONF      DB-Trans.FA        KB.L0.1.Al  KB.L2.1.S   
ORB.S2.1.C   RED_VLOCAL.H   VNA.S
buffer.out    C.psf           DB-Trans.KP        KB.L0.1.C   KB.L3.1.S   
ORB.S2.1.H   RED_VLOCAL.S   WALLTIME
bulklft.DAT   DB-8-new.o6957  DB-Trans.TRC       KB.L0.1.H   ORB.S1.1.Al 
ORB.S2.1.S   serial.pbs*
bulkrgt.DAT   DB.fdf          DB-Trans.TRC.k.up  KB.L0.1.S   ORB.S1.1.C  
ORB.S2.2.C   S.ion
CHLOCAL.Al    DB.out          DB-Trans.XV        KB.L1.1.Al  ORB.S1.1.H  
ORB.S2.2.S   S.ion.xml  
  So we can't get the PDOS files, but others are given before the process's
interruption. We have complied the smeagol several times, but nothing changed.
  The arch.make is like this:
-------------------------------------
SIESTA_ARCH=ifort-mkl
#
FC=mpif90
FC_ASIS=$(FC)

FFLAGS=  -O2 
LDFLAGS= -O2 
COMP_LIBS=
TRANSPORTFLAGS=  -O2 -c 

SOURCE_DIR=/home/xiaoyan/soft/smeagol.1.0b
EXEC = smeagol

#NETCDF_LIBS=/usr/local/netcdf-3.5/lib/pgi/libnetcdf.a
#NETCDF_INTERFACE=libnetcdf_f90.a
#DEFS_CDF=-DCDF

MPI_INTERFACE=libmpi_f90.a
MPI_INCLUDE=/home/xiaoyan/mpich/include
DEFS_MPI=-DMPI

BLACS=/opt/intel/cmkl/9.0/lib/em64t/*.a

LAPACK=/opt/intel/cmkl/9.0/lib/em64t/libmkl_scalapack.a
/opt/intel/cmkl/9.0/lib/em64t/libmkl_lapack.a

LIBS= $(LAPACK) $(BLACS) -lpthread -lsvml


RANLIB=echo
SYS=bsd
DEFS= $(DEFS_CDF) $(DEFS_MPI)
#
.F.o:
	$(FC) -c $(FFLAGS)  $(DEFS) $<
.f.o:
	$(FC) -c $(FFLAGS)   $<
.F90.o:
	$(FC) -c $(FFLAGS)  $(DEFS) $<
.f90.o:
	$(FC) -c $(FFLAGS)   $<
			    
#
--------------------------
  The input file and output error file are in the attachment. 
  Any suggestions are welcome. Thanks a lot!
  Regards,
Xiaoyan 


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