Hi everyone:
I encountered an error in the compliation on centos7.
mpif90 -show
gfortran -I/home/zhanfei/intel//impi/5.0.1.035/intel64/include/gfortran/4.8.0 -I/home/zhanfei/intel//impi/5.0.1.035/intel64/include -L/home/zhanfei/intel//impi/5.0.1.035/intel64/lib/release -L/home/zhanfei/intel//impi/5.0.1.035/intel64/lib -Xlinker --enable-new-dtags -Xlinker -rpath -Xlinker /home/zhanfei/intel//impi/5.0.1.035/intel64/lib/release -Xlinker -rpath -Xlinker /home/zhanfei/intel//impi/5.0.1.035/intel64/lib -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/5.0/intel64/lib/release -Xlinker -rpath -Xlinker /opt/intel/mpi-rt/5.0/intel64/lib -lmpifort -lmpi -lmpigi -ldl -lrt -lpthread
my script is
export NWCHEM_TOP=/home/zhanfei/Nwchem-6.5.revision26243-src.2014-09-10
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/home/zhanfei/intel/impi/5.0.1.035/intel64
export MPI_LIB=/home/zhanfei/intel/impi/5.0.1.035/intel64/lib
export MPI_INCLUDE=/home/zhanfei/intel/impi/5.0.1.035/intel64/include
export LIBMPI="-lmpifort -lmpi -lmpigi -ldl -lrt -lpthread"
export FC=ifort
cd src
make clean
make nwchem_config
make FC=ifort >& install.log
the error message is below:
Non-optimizable loops:
LOOP BEGIN at tddft_grad_dvxc.f(409,7)
remark #15532: loop was not vectorized: compile time constraints prevent loop optimization. Consider using -O3.
LOOP END
===============================================================
Converting tddft_grad_defaults.F -> tddft_grad_defaults.f
ifort -c -i8 -align -qopt-report-file=stderr -fimf-arch-consistency=true -O2 -g -fp-model source tddft_grad_defaults.f
===============================================================
tddft_grad_defaults.f(1055): error #5508: Declaration of routine 'TDDFT_GRAD_DEFAULTS' conflicts with a previous declaration
subroutine tddft_grad_defaults(rtdb)
^
compilation aborted for tddft_grad_defaults.f (code 1)
make[2]: *** [/home/zhanfei/Nwchem-6.5.revision26243-src.2014-09-10/lib/LINUX64/libnwdft.a(tddft_grad_defaults.o)] Error 1
make[1]: *** [subdirs] Error 1
make: *** [libraries] Error 1
thanks in advanced
Sincerely
|