VASP安裝出錯，請問大佬fpp命令未找到是什么原因啊
VASP安裝出錯，請問大佬下面的出錯原因是什么啊
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]: 進入目錄“/opt/vasp/vasp.6.1.2_patched/build/std”
rsync -ru ../../src/lib .
cp makefile.include lib
make -C lib -j1
make[2]: 進入目錄“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
make libdmy.a
make[3]: 進入目錄“/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] 錯誤 127
make[3]: 離開目錄“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
make[2]: *** [makefile:18：all] 錯誤 2
make[2]: 離開目錄“/opt/vasp/vasp.6.1.2_patched/build/std/lib”
make[1]: *** [makefile:156：lib] 錯誤 2
make[1]: 離開目錄“/opt/vasp/vasp.6.1.2_patched/build/std”
make: *** [makefile:6：std] 錯誤 2
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看起來似乎是編譯選項的問題，編譯器makefile可能不對應(yīng)吧。你給的信息有些少。
你好，我安裝了intel oneapi。
ifort目錄：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
然后運行make還是相同的錯誤
編譯器安裝不正確或編譯器搜索路徑設(shè)置不正確。
最簡單的解決方法：
在makefile中，明確指出編譯器文件的安裝路徑即可。
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，
你好這個是ifort的路徑
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
請問bashrc填寫方法是這樣的嗎？
export PATH=/opt/intel/oneapi/compiler/2021.2.0/linux/bin/intel64ATH
這種寫法網(wǎng)上很多，你找找資料。要把編譯器 數(shù)學(xué)庫 MPI添加到環(huán)境變量中。
export PATH=....:$PATH
export LD_LIBRARY_PATH=....$LD_LIBRARY_PATH