我使用的是用於分子機械力場的模擬生物分子的amber12軟件,我按照下面鏈接Intallation of amber in Mac OS X中描述的安裝說明實際工作,但是在試用時執行軟件的停止方案的一部分,並表示`Fortran運行時錯誤:End of file` in Amber12
Fortran runtime error: End of file
1.So這是我做的,第一次訪問包含該文件
N-terminal-2:~ javieralejandrorendoncarrillo$ cd Desktop/amber/Complex1
2.然後設置路徑的文件夾
N-terminal-2:Complex1 javieralejandrorendoncarrillo$ export AMBERHOME=/Users/javieralejandrorendoncarrillo/amber/amber12
3.and最後執行程序白衣下一個命令行:
N-terminal-2:Complex1 javieralejandrorendoncarrillo$ $AMBERHOME/bin/sander.MPI -O -i min.in -o min_complex.out -p complex.prmtop -c complex.inpcrd -r complex_min.crd &
[2] 13377
N-terminal-2:Complex1 javieralejandrorendoncarrillo$ At line 524 of file mdread.F90 (unit = 5, file = 'min.in')
Fortran runtime error: End of file
[2]- Exit 2 $AMBERHOME/bin/sander.MPI -O -i min.in -o min_complex.out -p complex.prmtop -c complex.inpcrd -r complex_min.crd
N-terminal-2:Complex1 javieralejandrorendoncarrillo$
文件min.in
保存在文件夾Complex 1
在那裏我運行模擬,這是腳本min.in
Initial minimisation of our complex
&cntrl
imin=1, maxcyc=3000, ncyc=2500,
cut=16, ntb=0, igb=1,
&end
我該如何解決這個問題?語法錯了嗎?有誰知道如何執行或這是什麼樣的編程語言?
這是安裝gfortran的版本我有
N-terminal-2:~ javieralejandrorendoncarrillo$ gfortran -v
Using built-in specs.
COLLECT_GCC=gfortran
COLLECT_LTO_WRAPPER=/opt/local/libexec/gcc/x86_64-apple-darwin12/4.7.2/lto-wrapper
Target: x86_64-apple-darwin12
Configured with: ../gcc-4.7.2/configure --prefix=/opt/local --build=x86_64-apple-darwin12 --enable-languages=c,c++,objc,obj-c++,lto,fortran,java --libdir=/opt/local/lib/gcc47 --includedir=/opt/local/include/gcc47 --infodir=/opt/local/share/info --mandir=/opt/local/share/man --datarootdir=/opt/local/share/gcc-4.7 --with-libiconv-prefix=/opt/local --with-local-prefix=/opt/local --with-system-zlib --disable-nls --program-suffix=-mp-4.7 --with-gxx-include-dir=/opt/local/include/gcc47/c++/ --with-gmp=/opt/local --with-mpfr=/opt/local --with-mpc=/opt/local --with-ppl=/opt/local --with-cloog=/opt/local --enable-cloog-backend=isl --disable-cloog-version-check --enable-stage1-checking --disable-multilib --enable-lto --enable-libstdcxx-time --with-as=/opt/local/bin/as --with-ld=/opt/local/bin/ld --with-ar=/opt/local/bin/ar --with-bugurl=https://trac.macports.org/newticket --disable-ppl-version-check --with-pkgversion='MacPorts gcc47 4.7.2_2'
Thread model: posix
gcc version 4.7.2 (MacPorts gcc47 4.7.2_2)
腳本應該像我們的複雜 &CNTRL 愛民= 1,maxcyc = 3000,NCYC = 2500, 切= 16,NTB = 0的這個初始最小化,IGB = 1, / 和命令行$ Sander.MPI -O -i /Users/javieralejandrorendoncarrillo/Desktop/Amber/COMPLEX1/min.in -omin_complex.out -p complex.prmtop -c complex.inpcrd -r complex_min.crd –