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标题: VASP安装出错，请问大佬这是哪里的原因 [打印本页]

作者
Author: 想不想该不该 时间: 2021-6-19 16:07
标题: VASP安装出错，请问大佬这是哪里的原因
问题如图片所示，小白还不知道咋复制终端代码到windows里面

作者
Author: 想不想该不该 时间: 2021-6-19 16:09
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

作者
Author: hebrewsnabla 时间: 2021-6-19 17:01
fpp是intel Fortran编译器的一部分

作者
Author: abin 时间: 2021-6-19 17:15
编译器没有搞对。

作者
Author: 想不想该不该 时间: 2021-6-20 10:27
本帖最后由想不想该不该于 2021-6-20 10:32 编辑

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"

作者
Author: dfterok 时间: 2021-6-20 11:05
安装intel fortran编译器

作者
Author: 想不想该不该 时间: 2021-6-20 16:23

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

作者
Author: 想不想该不该 时间: 2021-6-21 09:06
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

作者
Author: lcq845402558 时间: 2021-6-21 17:42
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

作者
Author: 想不想该不该 时间: 2021-6-21 21:30

lcq845402558 发表于 2021-6-21 17:42
按理说source /opt/intel/oneapi/setvars.sh intel64就刷上了oneapi

echo $MKLROOT

谢谢回复，我的路径信息和环境变量在图片里，还是相同的错误，不知道咋改了大神

作者
Author: 想不想该不该 时间: 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可以通过不在报上面的错误了

作者
Author: 2335931729 时间: 2022-3-4 02:25
楼主能详细说说吗？我也出问题了

作者
Author: 2335931729 时间: 2022-3-4 15:49

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

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