[DFTB-Plus-User] Compiling DFTB - blacsfx.f90

Kayahan Saritas kayahan at mit.edu
Wed Mar 9 02:50:26 CET 2016


Dear DFTB+ users,

I managed to compile the parallel version of DFTB+ in one of our clusters successfully, but when I tried in the second one, I get an error which does not really get me anywhere. I here list my makefile and ifort compiler version, which can hopefully give some information. Any feedback would be really helpful and please let me know if you need further detail.

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$ make
make[1]: Entering directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/_obj_hodduk'
echo "" > _dependencies
for dep in /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_common/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_derivs/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_dftb/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_extlibs/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_geoopt/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_io/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_math/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_md/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_mixer/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_type/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../includes/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/Makefile.dep /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../lib_extlibs/Makefile.local; do cpp -traditional -DDEBUG=0 $dep >> _dependencies; done
make[1]: Leaving directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/_obj_hodduk'
make[1]: Entering directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/_obj_hodduk'
make -C /home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../../extlib/scalapackfx -f Makefile.dpint \
            MYROOT=/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../../extlib/scalapackfx DEBUG=0 USERMAKE=/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/../Makefile.user \
    STAMPFILE=/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/_obj_hodduk/_extlib_scalapackfx
make[2]: Entering directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/extlib/scalapackfx'
make -C src \
            FXX="mpif90" FXXOPT="-O2 -ip" \
            LN="mpif90" LNOPT="" \
            M4="m4" M4OPT="" \
            -f "Makefile.lib"
make[3]: Entering directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/extlib/scalapackfx/src'
m4  scalapackfx_common.F90 > scalapackfx_common.f90
mpif90 -O2 -ip -c scalapackfx_common.f90
m4  blacs.F90 > blacs.f90
mpif90 -O2 -ip -c blacs.f90
m4  blacsgrid.F90 > blacsgrid.f90
mpif90 -O2 -ip -c blacsgrid.f90
m4  blacsfx.F90 > blacsfx.f90
mpif90 -O2 -ip -c blacsfx.f90
blacsfx.f90: catastrophic error: **Internal compiler error: segmentation violation signal raised** Please report this error along with the circumstances in which it occurred in a Software Problem Report.  Note: File and line given may not be explicit cause of this error.
compilation aborted for blacsfx.f90 (code 1)
make[3]: *** [blacsfx.o] Error 1
rm blacsgrid.f90 scalapackfx_common.f90 blacsfx.f90 blacs.f90
make[3]: Leaving directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/extlib/scalapackfx/src'
make[2]: *** [forced_submake] Error 2
make[2]: Leaving directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/extlib/scalapackfx'
make[1]: *** [_extlib_scalapackfx] Error 2
make[1]: Leaving directory `/home/kayahan/SOFTWARE/dftb+.mpi-r4473/src/prg_dftb/_obj_hodduk'
make: *** [_obj_hodduk] Error 2

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# -*- makefile -*-
############################################################################
# System dependent Makefile options for
# Linux, Intel Fortran Compiler + MKL (ifort 11.1, MKL 10.2)
############################################################################

# 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 = /opt/intel/composer_xe_2013.1.117/mkl/lib/intel64
LIB_LAPACK =
LIB_BLAS =  -L$(MKLDIR) \
  -lmkl_scalapack_lp64 \
  -lmkl_intel_lp64 -lmkl_sequential -lmkl_core \
  -lmkl_blacs_openmpi_lp64 \
-L/act/openmpi-1.7/intel/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


which ifort
/opt/intel/composer_xe_2013.1.117/bin/intel64/ifort

ifort --version
ifort (IFORT) 13.0.1 20121010
Copyright (C) 1985-2012 Intel Corporation.  All rights reserved.


Thanks!
Kayahan
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