[DFTB-Plus-User] Re:Compiling DFTB_MPI

jsxz jsxzzhangchao at 126.com
Thu Sep 18 03:58:37 CEST 2014


Dear Bálint,
 
Many thanks for your help!
I have used the ifort 14, the  file support.txt of the ifort is follows,
 
[zhangc at lxslc504 l_fcompxe_2013_sp1.2.144]$ more support.txt
Package ID: l_fcompxe_2013_sp1.2.144
This package contains:
        Intel(R) Fortran Compiler XE 14.0 Update 2 for Linux*
        Intel(R) Debugger 13.0 for Linux*
        Intel(R) Math Kernel Library 11.1 Update 2 for Linux*
Please use the above information when submitting customer support requests.
For information about how to find Technical Support, Product Updates, User Forums, FAQs, tips and tricks, and other support information, please visit http://www.intel
.com/software/products/flin
           
The file, sysmakes/make.x86_64-linux-ifort, is follows,

# Fortran 2003 compiler
FXX = mpif90
# Options for the Fortran compiler
FXXOPT = -O2 -ip
# Preprocessor (leave empty, if the compiler has a built in preprocessor)
CPP = cpp -traditional
# Options for preprocessing
CPPOPT = -DDEBUG=$(DEBUG)
# Fortran preprocessor (invokes CPP as defined above and process the result)
FPP = $(ROOT)/utils/fpp/fpp.sh nocntln
# Linker
LN = $(FXX)
# Linker options
LNOPT =
# Library options in general
LIBOPT =
# How to link specific libraries
MKLDIR = /workfs/cac/zc/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64
LIB_LAPACK = /workfs/cac/zc/opt/intel/composer_xe_2013_sp1.2.144/mkl/lib/intel64
LIB_BLAS =  -L$(MKLDIR) \
  -lmkl_scalapack_lp64 \
  -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
  -lmkl_blacs_openmpi_lp64\
  /workfs/cac/zc/opt/openmpi/lib -lmpi
# Any other libraries to be linked
OTHERLIBS =

############################################################################
# Developer settings
############################################################################
# Override options for different DEBUG modes
ifeq ($(DEBUG),1)
    FXXOPT = -g -warn all -stand f03
endif
ifeq ($(DEBUG),2)
    FXXOPT = -g -warn all -stand f03 -check
endif
ifeq ($(DEBUG),3)
    FXXOPT = -g -warn all -stand f03 -check
endif

Is it right for the above compiling?

 

 

I would be really thankful for any help.
Best regards
Xiaobao Zhang
 
 
 
 
 
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