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VASP中scala.o编译错误的解决方案
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错误提示：scala.o: In function `scala_mp_ppotrf_trtri_':
scala.f90:(.text+0x1fa): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x221): undefined reference to `numroc_'
scala.f90:(.text+0x24f): undefined reference to `numroc_'
scala.f90:(.text+0x5ef): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x630): undefined reference to `pzpotrf_'
scala.f90:(.text+0x75e): undefined reference to `pztrtri_'
scala.o: In function `scala_mp_recon_':
scala.f90:(.text+0x973): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x990): undefined reference to `numroc_'
scala.f90:(.text+0x9b5): undefined reference to `numroc_'
scala.o: In function `scala_mp_ppotrf_potri_':
scala.f90:(.text+0xefa): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0xf21): undefined reference to `numroc_'
scala.f90:(.text+0xf4f): undefined reference to `numroc_'
scala.f90:(.text+0x12ef): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x1330): undefined reference to `pzpotrf_'
scala.f90:(.text+0x1451): undefined reference to `pzpotri_'
scala.o: In function `scala_mp_pdssyex_zheevx_':
scala.f90:(.text+0x2033): undefined reference to `pzheevx_'
scala.f90:(.text+0x2906): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x292b): undefined reference to `numroc_'
scala.f90:(.text+0x1fa): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x221): undefined reference to `numroc_'
scala.f90:(.text+0x24f): undefined reference to `numroc_'
scala.f90:(.text+0x5ef): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x630): undefined reference to `pzpotrf_'
scala.f90:(.text+0x75e): undefined reference to `pztrtri_'
scala.o: In function `scala_mp_recon_':
scala.f90:(.text+0x973): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x990): undefined reference to `numroc_'
scala.f90:(.text+0x9b5): undefined reference to `numroc_'
scala.o: In function `scala_mp_ppotrf_potri_':
scala.f90:(.text+0xefa): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0xf21): undefined reference to `numroc_'
scala.f90:(.text+0xf4f): undefined reference to `numroc_'
scala.f90:(.text+0x12ef): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x1330): undefined reference to `pzpotrf_'
scala.f90:(.text+0x1451): undefined reference to `pzpotri_'
scala.o: In function `scala_mp_pdssyex_zheevx_':
scala.f90:(.text+0x2033): undefined reference to `pzheevx_'
scala.f90:(.text+0x2906): undefined reference to `blacs_gridinfo_'
scala.f90:(.text+0x292b): undefined reference to `numroc_'
原因：多数原因是调用Scalapck包错误，看到VASP并行编译中，如果不涉及多个机器间的并行，其实Scalapck并不是必须的。
解决办法：注释掉makefile文件中的Scalapck行，并且将cpp后面的-DscaLAPACK删除，即可编译成功。
CPP = $(CPP_) -DMPI -DHOST=\"LinuxIFC\" -DIFC \
-DCACHE_SIZE=12000 -DPGF90 -Davoidalloc \
-DNGZhalf \
-DMPI_BLOCK=8000 -Duse_collective -DscaLAPACK \
-DRPROMU_DGEMV -DRACCMU_DGEMV
更改为
CPP = $(CPP_) -DMPI -DHOST="LinuxIFC" -DIFC
-DCACHE_SIZE=12000 -DPGF90 -Davoidalloc
-DNGZhalf
-DMPI_BLOCK=8000 -Duse_collective
-DRPROMU_DGEMV -DRACCMU_DGEMV
https://blog.sciencenet.cn/blog-284063-946249.html
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