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Gcc OPENMPI 编译octopus-8 遇到的问题和解决方案

2018-12-21
cndaqiang
DFT
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参考

2.2 Options controlling Fortran dialect

Error: Unterminated character constant beginning at (1)

在使用centos6.5 gcc Openmpi 编译octopus-7.1编译octopus8时,报错

mpif90 -O3 -I ../../src/basic -I ../../src/math -I ../../src/species -I ../../src/ions -I ../../src/grid -I ../../src/poisson -I ../../src/frozen -I ../../src/basis_set -I ../../src/states -I ../../src/system -I ../../src/hamiltonian -I ../../src/scf -I ../../src/td -I ../../src/opt_control -I ../../src/sternheimer -I ../../external_libs/bpdn -I ../../external_libs/dftd3 -I ../../external_libs/spglib-1.9.9/src/ -I /home/cndaqiang/soft/libxc-2.0.3/include   -I/home/cndaqiang/soft/OPENMPI-GCC/LIB/fftw-3.3.4/include  -c  -o ps.o ps_oct.f90
ps.F90:842.124:

a,l1)') 'n = ', ps%conf%n(j), 'l = ', ps%conf%l(j), 'j = ', ps%conf%j(j), 'boun
                                                                           1
Error: Unterminated character constant beginning at (1)
make[3]: *** [ps.o] Error 1
make[3]: Leaving directory `/home/cndaqiang/soft/OPENMPI-GCC/octopus-8.3/src/species'
make[2]: *** [all-recursive] Error 1
make[2]: Leaving directory `/home/cndaqiang/soft/OPENMPI-GCC/octopus-8.3/src'
make[1]: *** [all-recursive] Error 1
make[1]: Leaving directory `/home/cndaqiang/soft/OPENMPI-GCC/octopus-8.3'
make: *** [all] Error 2

原因&解决方法

因为gfrtran默认单行代码最大长度为132个字符,octopus的ps.F90文件的改行代码过长
我尝试通过改该行代码,使用&变成两行,可以编译通过,但之后这样的问题频繁出现,不止一个文件需要改源码
通过查gcc编译参数,可通过FCFLAGS="-ffree-line-length-none"让gfortran编译时不限制单行代码数量,编译通过
使用make check可以正常

附录:在算盘上编译octopus-8

GCCDIR=/opt/software/gcc-4.8.4-release
MPIDIR=/opt/software/openmpi
FFTWDIR=/opt/lib/fftw-3.3.7
GSDIR=/opt/lib/gsl-1.9
LIBXCDIR=/opt/lib/libxc-3.0.0

export PATH=$GCCDIR/bin:$PATH
export LD_LIBRARY_PATH=$GCCDIR/lib64:$LD_LIBRARY_PATH
export PATH=$MPIDIR/bin:$PATH
export LD_LIBRARY_PATH=$MPIDIR/lib:$LD_LIBRARY_PATH
export PATH=$FFTWDIR/bin:$PATH
export LD_LIBRARY_PATH=$FFTWDIR/lib:$LD_LIBRARY_PATH
export PATH=$GSDIR/bin:$PATH
export LD_LIBRARY_PATH=$GSDIR/lib:$LD_LIBRARY_PATH
export PATH=$LIBXCDIR/bin:$PATH
export LD_LIBRARY_PATH=$LIBXCDIR/lib:$LD_LIBRARY_PATH
source /opt/software/intel/mkl/bin/mklvars.sh intel64

 ./configure --prefix=$(pwd)/../../octopus-8.3  --with-libxc-prefix=$LIBXCDIR  --with-blas="-lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blas95_lp64"  --with-gsl-prefix=$GSDIR  --with-fftw-prefix=$FFTWDIR --enable-mpi CC=mpicc FC=mpif90 CXX=mpicxx FCFLAGS="-O3 -ffree-line-length-none" CFLAGS=-O3   

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