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VASP安装出错,请问大佬fpp命令未找到是什么原因啊

作者 想~该
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VASP安装出错,请问大佬下面的出错原因是什么啊

if [ ! -d build/std ] ; then mkdir build/std  ; fi; \
cp src/makefile src/.objects makefile.include build/std ; \
make -C build/std VERSION=std all
make[1]: 进入目录“/opt/vasp/vasp.6.1.2_patched/build/std”
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: 进入目录“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
make libdmy.a
make[3]: 进入目录“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
fpp -f_com=no -free -w0 preclib.F preclib.f90
make[3]:fpp:命令未找到
make[3]: *** [makefile:25:preclib.f90] 错误 127
make[3]: 离开目录“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
make[2]: *** [makefile:18:all] 错误 2
make[2]: 离开目录“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
make[1]: *** [makefile:156:lib] 错误 2
make[1]: 离开目录“/opt/vasp/vasp.6.1.2_patched/build/std”
make: *** [makefile:6:std] 错误 2 返回小木虫查看更多

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  • jinnengzhi

    看起来似乎是编译选项的问题,编译器makefile可能不对应吧。你给的信息有些少。

  • 想~该

    你好,我安装了intel oneapi。
    ifort目录:opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort
    bashrc:添加的是ifort=opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort
    然后运行make还是相同的错误

  • Toapollo

    编译器安装不正确或编译器搜索路径设置不正确。

    最简单的解决方法:

    在makefile中,明确指出编译器文件的安装路径即可。

  • 想~该

    bashrc:
    export PATH=/usr/local/openmpi/bin:$PATH
    export LD_LIBRARY_PATH=/usr/local/openmpi/lib/:$LD_LIBRARY_PATH
    export PATH=$PATH:/home/mccc-lsl/qe-6.7/bin
    export f90=/opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort

    export PATH=/opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64:$PATH
    export PATH=/opt/intel/oneapi/compiler/:$PATH
    source /opt/intel/oneapi/setvars.sh intel64
    # openmpi 3.1.3 environment variable
    if [ -f /opt/intel/bin/ifortvars.sh ]; then
            source /opt/intel/bin/ifortvars.sh intel64 2> /dev/null
            export MPI=home/mccc-lsl/openmpi-3.1.3
            export PATH=$MPI/bin:$PATH
            export LD_LIBRARY_PATH=$MPI/lib:$LD_LIBRARY_PATH
            export MANPATH=$MANPATH:$MPI/share/man
            export INFOPATH=$INFOPATH:$MPI/share/man
    fi
    export LD_LIBRARY_PATH=/opt/fftw-3.3.9/lib:$LD_LIBRARY_PATH
    export LDLIBS="-L/opt/fftw-3.3.9/lib -lfftw3"
    source /opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort,

  • 想~该

    引用回帖:
    5楼: Originally posted by jinnengzhi at 2021-06-20 19:56:01
    这种写法不对,bashrc中export PATH=$PATH:ifort路径,这样写。你的编译器是ifort,mpi安装了吗?还有数学库如MKL,安装了吗?
    ...

    你好这个是ifort的路径
    mccc-lsl@mccclsl-Virtual-Machine:/opt/vasp/vasp.6.1.2_patched$ which ifort
    /opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort
    请问bashrc填写方法是这样的吗?
    export PATH=/opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64ATH

  • jinnengzhi

    引用回帖:
    7楼: Originally posted by 想~该 at 2021-06-21 09:11:34
    你好这个是ifort的路径
    mccc-lsl@mccclsl-Virtual-Machine:/opt/vasp/vasp.6.1.2_patched$ which ifort
    /opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort
    请问bashrc填写方法是这样的吗?
    export ...

    这种写法网上很多,你找找资料。要把编译器 数学库 MPI添加到环境变量中。
    export PATH=....:$PATH
    export LD_LIBRARY_PATH=....$LD_LIBRARY_PATH

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