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标题: VASP安装出现错误 [打印本页]

作者
Author:
ZinHo    时间: 2023-10-19 22:19
标题: VASP安装出现错误
各位老师们好,我今天想尝试在导师给的一个服务器上安装VASP,结果出现错误了,如果在安装的目录里的build/std下输入make会出现如下的错误:
make[1]: Entering directory `/home/hejinen/he/vasp.6.3.0/build/vasp'
mpiifort -free -names lowercase -assume byterecl -w -xHOST -O2 -xhost -I/work1/soft/intel/2019.5.281/compilers_and_libraries_2019.5.281/linux/mkl/include/fftw  -c tutor.f90
tutor.F(174): error #5102: Cannot open include file 'mpif.h'
    include 'mpif.h'
------------^
tutor.F(377): error #6404: This name does not have a type, and must have an explicit type.   [MPI_COMM_WORLD]
            call MPI_ibarrier(MPI_comm_world, request, ierr)
------------------------------^
tutor.F(379): error #6404: This name does not have a type, and must have an explicit type.   [MPI_SUCCESS]
            if (ierr /= MPI_success.or..not.complete) &
------------------------^
tutor.F(393): error #6404: This name does not have a type, and must have an explicit type.   [MPI_STATUS_IGNORE]
            call MPI_test(request, complete, MPI_STATUS_IGNORE, ierr)
---------------------------------------------^
compilation aborted for tutor.f90 (code 1)
make[1]: *** [tutor.o] Error 1
make[1]: Leaving directory `/home/hejinen/he/vasp.6.3.0/build/vasp'
cp: cannot stat ‘vasp’: No such file or directory
make: *** [all] Error 1

请问这怎样解决?谢谢

作者
Author:
abin    时间: 2023-10-20 07:19
Intel MPI未安装或者配置错误或者配置未生效……

或者使用系统自带的MPICH或者OpenMPI
apt/dnf -y install *openmpi* *mpich*


作者
Author:
ZinHo    时间: 2023-10-20 10:04
按着在https://zhuanlan.zhihu.com/p/478224058查到的环境变量配置后继续编译用测试集测试有OUTCAR产出




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