[Smeagol-discuss] compilation smeagol with IFORT+MKL+MPICH

[Guangping Zhang]

Dear users:
     Nowdays I have compiled smeagol with ifort-10.1.012,MKL-10.0.2.018 and MPICH-1.2.7.The compilation is well,but when I test is ,it comes out the errors:
  
  
 InitMesh: MESH =    50 x    50 x   200 =      500000
InitMesh: Mesh cutoff (required, used) =   120.000   121.738 Ry
 
* Maximum dynamic memory allocated =    86 MB
gensvd: Leads decimation   
gensvd: Dim of H1 and S1 :    243
gensvd: Rank of H1:            45
gensvd: Rank of (H1,S1):      122
gensvd: Decimated states:      76
gensvd: Decimation from the left
/home/zgp/software/mpich-1.2.7/bin/mpirun.ch_p4: line 243: 15300 Segmentation fault     
/home/zgp/calcu/tran-c6h8n2/mx/smeagolpara -p4pg /home/zgp/calcu/tran-c6h8n2/mx/PI15088 -p4wd /home/zgp/calcu/tran-c6h8n2/mx
gensvd: Leads decimation   
gensvd: Dim of H1 and S1 :    243
gensvd: Rank of H1:            45
gensvd: Rank of (H1,S1):      122
gensvd: Decimated states:      76
gensvd: Decimation from the left
  
 then the task is over!
  
 but when i use PGI,it goes well and no errors for tasks!
  
 the arch.make for IFORT+MKL+MPICH is as follows:
  
 SIESTA_ARCH=Intel-MKL-MPICH
EXEC=smeagolpara
SOURCE_DIR=/home/zgp/software/smeagol-1.3.7
#
# Intel fortran compiler for linux with mkl optimized blas and lapack
#
# Be sure to experiment with different optimization options.
# You have quite a number of combinations to try...
#
FC=mpif90 -tpp5 -O2 -w -mp -Vaxlib
 #
FFLAGS= -O
FFLAGS_DEBUG= -g 
LDFLAGS=-Vaxlib 
COMP_LIBS=
RANLIB=echo
#
NETCDF_LIBS=
NETCDF_INTERFACE=
DEFS_CDF=
#
MPI_INTERFACE= libmpi_f90.a
MPI_INCLUDE=/home/zgp/software/mpich-1.2.7/include
DEFS_MPI=-DMPI
#
BLAS= -L/home/zgp/intel/mkl/10.0.2.018/lib/em64t -lmkl_solver_lp64 -lmkl_intel_lp64 -lguide
BLACS= -L/home/zgp/intel/mkl/10.0.2.018/lib/em64t -lmkl_blacs_lp64
LAPACK= -L/home/zgp/intel/mkl/10.0.2.018/lib/em64t -lmkl_sequential -lmkl_core
SCALAPACK= -L/home/zgp/intel/mkl/10.0.2.018/lib/em64t -lmkl_scalapack_lp64
 LIBS=$(SCALAPACK) $(BLACS) $(LAPACK) $(BLAS)
 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)   $<
#
  
  
 I have changed serval compilation parameters but it is the same for the task!
  
  
 any one can help me ?
 the ifort can makes the smeagol run faster than the PGI does.
 SO I want to have a ifort-smeagol.
  
 THANKS IN ADVANCE!
  ------------------
   BEST REGARDS!
  
 Guangping Zhang
 -----------------------------------
 Atom and Melecular Physics
 Physics and Electronics College
 Shandong Normal University
 Shandong,Jinan,China
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