博文
用ifort编译gulp
||
% tar -xvf gulp.4.0.source.tar.gz
https://blog.sciencenet.cn/blog-588243-641158.html
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%cd Src
% vi getmachine
打开getmachine文件,找到以下部分
# This is Linux with f90. cdabs.f contains the cdabs function
# which is missing in the f2c library
#
Linux) dir="${os}\${debug}"
makedir
if [ "\$debug" = "" ]
then
# PG compiler
# echo 'OPT=-fast' > makefile
# echo 'OPT1=-O1' >> makefile
# Intel compiler
echo 'OPT=-O3 -mp1 ' > makefile
echo 'OPT1=-O1' >> makefile
echo 'OPT2=-O3 -mp1 ' >> makefile
# Absoft compiler
# echo 'OPT=-O' > makefile
# echo 'OPT1=-O' >> makefile
# g95
# echo 'OPT=-O ' > makefile
# echo 'OPT1=' >> makefile
# echo 'OPT2=-ffloat-store' >> makefile
# echo 'BAGGER=' >> makefile
else
echo 'OPT=' > makefile
# g95
echo 'OPT2=-ffloat-store' >> makefile
echo 'BAGGER=-g -Wall' >> makefile
# echo 'BAGGER=-g ' >> makefile
fi
target=\${1}_
# PG compiler
# echo 'RUNF90=pgf90 -Bstatic' >> makefile
# Intel compiler
echo 'RUNF90=ifort ' >> makefile
echo 'RUNCC=icc ' >> makefile
# Absoft compiler
# echo 'RUNF90=f90' >> makefile
# g95
# echo 'RUNF90=g95 ' >> makefile
# echo 'RUNCC=gcc ' >> makefile
# PG compiler
# echo 'FFLAGS=-I.. ' >> makefile
# echo 'LIBS=' >> makefile
# Intel compiler
echo 'FFLAGS=-I.. ' >> makefile
echo 'LIBS=' >> makefile
echo 'CFLAGS=-I.. ' >> makefile
# Absoft compiler
# echo 'FFLAGS=-I.. -B18 ' >> makefile
# echo 'LIBS=-lblas -lU77' >> makefile
# g95
# echo 'FFLAGS=-I.. ' >> makefile
#
echo 'CFLAGS=-ansi ' >> makefile
# PG compiler
# echo 'LDFLAGS=-Bstatic' >> makefile
# Intel compiler
echo 'LDFLAGS=-static' >> makefile
# g95
# echo 'LDFLAGS=' >> makefile
#
# General options
#
echo 'ETIME=' >> makefile
echo 'BLAS=blas.o' >> makefile
# for chemshell use, we should have lapack so comment the following line out
echo 'LAPACK=lapack.o' >> makefile
echo 'GULPENV=' >> makefile
echo 'CDABS=cdabs.o' >> makefile
# If PLUMED is needed then set -DPLUMED
# echo 'DEFS=-DFLUSH -DPLUMED' >> makefile
echo 'DEFS=-DFLUSH ' >> makefile
echo 'PLUMEDDEFS=-DDL_POLY' >> makefile
echo 'ARCHIVE = ar rcv' >> makefile
echo 'RANLIB = ar ts' >> makefile
;;
#
-------------------------------------------------------------
上面是使用ifort编译器编译单线程gulp的的配置,就是将g95的相关选项注释掉(加#),将Intel编译器相关选项前面的#去掉.
若是要并行编译,将
1)echo 'RUNF90=ifort ' >> makefile 改为
echo 'RUNF90=mpif90 ' >> makefile
2) echo 'LDFLAGS=-static' >> makefile 改为
echo 'LDFLAGS=' >> makefile
3)echo 'DEFS=-DFLUSH ' >> makefile 改为
echo 'DEFS=-DFLUSH -DMPI' >> makefile
-------------------------------------------------------
然后 make
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