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标题: VASP5.4.1安装makeall时候出现问题求解 [打印本页]

作者
Author: newerz 时间: 2021-10-21 16:07
标题: VASP5.4.1安装makeall时候出现问题求解
各位大佬好
我在编译VASP 5.4.1的时候出现问题，碰到了以下报错，想请教一下各位大佬应该如何解决，谢谢大家！
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_comm_null'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Comm_f2c'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_double'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_dblcplex'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_packed'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_max'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_maxloc'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_min'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_byte'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_comm_world'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_float'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_request_null'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_cplex'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_unsigned_short'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Comm_c2f'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_double_int'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_int'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_long_long_int'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_integer'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_dblprec'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Type_f2c'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Op_f2c'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_ub'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_op_sum'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Op_c2f'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `ompi_mpi_real'
/home/haha/intel/mkl/lib/intel64/libmkl_blacs_openmpi_lp64.so: undefined reference to `MPI_Type_c2f'
make[2]: *** [vasp] Error 1
make[2]: Leaving directory `/home/haha/vasp/vasp.5.4.1/build/std'
cp: cannot stat ‘vasp’: No such file or directory
make[1]: *** [all] Error 1
make[1]: Leaving directory `/home/haha/vasp/vasp.5.4.1/build/std'
make: *** [std] Error 2

系统是CentOS7，装了intel-parallel_studio XE 2019，openmpi 3.1.3，参照的https://blog.csdn.net/qq_35548961/article/details/87943407进行安装编译，在最后make all安装编译vasp 5.4.1的时候报错，小弟无法解决，求助各位大佬

作者
Author: sobereva 时间: 2021-10-21 21:27
照此文编译
VASP的最简单的安装方法（含视频演示）
http://sobereva.com/455（http://bbs.keinsci.com/thread-11812-1-1.html）

作者
Author: heyi87 时间: 2021-10-21 21:32
系统装了 intel-parallel_studio XE 2019，openmpi 3.1.3，两个都有mpif90编译器，如果环境变量设置不合适，编译的时候可能使用的openmpi的mpif90，然后用的intel的库。建议去掉所有相关环境变量，使用intel或者openmpi里面自带的环境变量设置脚本，只设置一个即可。

作者
Author: newerz 时间: 2021-10-22 08:59
本帖最后由 newerz 于 2021-10-22 15:40 编辑

heyi87 发表于 2021-10-21 21:32
系统装了 intel-parallel_studio XE 2019，openmpi 3.1.3，两个都有mpif90编译器，如果环境变量设置不合适 ...

好的我试试先不设置openMPI的
果然成功编译了，谢谢大佬

作者
Author: newerz 时间: 2021-10-22 08:59

sobereva 发表于 2021-10-21 21:27
照此文编译
VASP的最简单的安装方法（含视频演示）
http://sobereva.com/455（http://bbs.keinsci.com/th ...

好的大佬，我另开一个虚拟机装下

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