想不想该不该 发表于 2021-6-22 09:26
谢谢大家的帮助，问题解决了，我在vasp6.1.2文件夹下打开root终端，打开环境变量并添加，make可以通过不在 ...

学长能细说吗？我也遇到这个问题了

楼主能详细说说吗？我也出问题了

谢谢大家的帮助，问题解决了，我在vasp6.1.2文件夹下打开root终端，打开环境变量并添加，make可以通过不在报上面的错误了

按理说source /opt/intel/oneapi/setvars.sh intel64就刷上了oneapi

echo $MKLROOT
which fpp看看路径在哪

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

dfterok 发表于 2021-6-20 11:05
安装intel fortran编译器

mccc-lsl@mccclsl-Virtual-Machine:~$ ifort -v
ifort version 2021.2.0
mccc-lsl@mccclsl-Virtual-Machine:~$ which ifort
/opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64/ifort
你好我安装的是intel oneapi，这里面有intel fortran，但是安装还是出现同样的错误

安装intel fortran编译器

谢谢大佬的回复，我的fortran是这样的，应该是安装对了吧

gfortran --version
GNU Fortran (Ubuntu 9.3.0-17ubuntu1~20.04) 9.3.0
Copyright (C) 2019 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.

路径如下

export PATH=/usr/local/openmpi/bin:$PATH
export LD_LIBRARY_PATH=/usr/local/openmpi/lib/:$LD_LIBRARY_PATH
export F90=/usr/bin/gfortran/bin/gfortran
export PATH=$PATH:/home/mccc-lsl/qe-6.7/bin
source /opt/intel/oneapi/setvars.sh intel64
# openmpi 3.1.3 environment variable
if [ -f /opt/intel/bin/ifortvars.sh ]; then
        source /opt/intel/bin/ifortvars.sh intel64 2> /dev/null
        export MPI=home/mccc-lsl/openmpi-3.1.3
        export PATH=$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"

编译器没有搞对。

fpp是intel Fortran编译器的一部分

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