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VASP 编译 已有1人参与
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在使用VASP过程中想用wannier90模块,想要对vasp重新编译,但是重新编译过程最后一步(sudo make all)报错了. wannier90用的是v3版本的, vasp是6.1.1版本的. 请列位帮我看看我有什么办法解决. 具体的错误代码如下: 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]: Entering directory '/home/mrwhite/software/vasp6/build/std' rsync -ru ../../src/lib . cp makefile.include lib make -C lib -j1 make[2]: Entering directory '/home/mrwhite/software/vasp6/build/std/lib' make libdmy.a make[3]: Entering directory '/home/mrwhite/software/vasp6/build/std/lib' make[3]: 'libdmy.a' is up to date. make[3]: Leaving directory '/home/mrwhite/software/vasp6/build/std/lib' make[2]: Leaving directory '/home/mrwhite/software/vasp6/build/std/lib' rsync -ru ../../src/parser . cp makefile.include parser make -C parser -j1 make[2]: Entering directory '/home/mrwhite/software/vasp6/build/std/parser' make libparser.a make[3]: Entering directory '/home/mrwhite/software/vasp6/build/std/parser' make[3]: 'libparser.a' is up to date. make[3]: Leaving directory '/home/mrwhite/software/vasp6/build/std/parser' make[2]: Leaving directory '/home/mrwhite/software/vasp6/build/std/parser' rsync -u ../../src/*.F ../../src/*.inc . rm -f vasp ; make vasp ; cp vasp ../../bin/vasp_std make[2]: Entering directory '/home/mrwhite/software/vasp6/build/std' fpp -f_com=no -free -w0 wave_high.F wave_high.f90 -DHOST=\"LinuxIFC\" -DMPI -DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK -DCACHE_SIZE=4000 -Davoidalloc -Dvasp6 -Duse_bse_te -Dtbdyn -Dfock_dblbuf -DNGZhalf make[2]: fpp: Command not found make[2]: *** [makefile:166: wave_high.f90] Error 127 make[2]: Leaving directory '/home/mrwhite/software/vasp6/build/std' cp: cannot stat 'vasp': No such file or directory make[1]: *** [makefile:142: all] Error 1 make[1]: Leaving directory '/home/mrwhite/software/vasp6/build/std' make: *** [makefile:6: std] Error 2 |
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melodysunny
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根据： -DVASP2WANNIER90 and -DVASP2WANNIER90v2 Set this to include the interface between VASP and Wannier90. Up to VASP 6.1.x you need to set -DVASP2WANIER90 to interface with Wannier90 v.1.x, and -DVASP2WANNIER90v2 for Wannier90 v.2.x, and add the Wannier90 library to makefile.include. Since VASP 6.2.0 you need to set -DVASP2WANNIER90 to interface with Wannier90 v.2.x or v.3.x. 我的理解是6.1.1不适用于wannier90 v.3.x |
2楼2021-05-17 22:07:23