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vasp6在centos8 编译错误

已有 956 次阅读 2022-5-26 19:52 |系统分类:科研笔记

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Abort(1094031) on node 0 (rank 0 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:


MPIR_Init_thread(607)......: 


MPID_Init(793).............: 


MPIDI_NM_mpi_init_hook(667): OFI addrinfo() failed (ofi_init.h:667:MPIDI_NM_mpi_init_hook:No data available)


Abort(1094031) on node 4 (rank 4 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:


MPIR_Init_thread(607)......: 


MPID_Init(793).............: 


MPIDI_NM_mpi_init_hook(667): OFI addrinfo() failed (ofi_init.h:667:MPIDI_NM_mpi_init_hook:No data available)


Abort(1094031) on node 1 (rank 1 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:


MPIR_Init_thread(607)......: 


MPID_Init(793).............: 


MPIDI_NM_mpi_init_hook(667): OFI addrinfo() failed (ofi_init.h:667:MPIDI_NM_mpi_init_hook:No data available)


Abort(1094031) on node 2 (rank 2 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:


MPIR_Init_thread(607)......: 


MPID_Init(793).............: 


MPIDI_NM_mpi_init_hook(667): OFI addrinfo() failed (ofi_init.h:667:MPIDI_NM_mpi_init_hook:No data available)


Abort(1094031) on node 3 (rank 3 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:


MPIR_Init_thread(607)......: 


MPID_Init(793).............: 


MPIDI_NM_mpi_init_hook(667): OFI addrinfo() failed (ofi_init.h:667:MPIDI_NM_mpi_init_hook:No data available)


Abort(1094031) on node 5 (rank 5 in comm 0): Fatal error in PMPI_Init: Other MPI error, error stack:


MPIR_Init_thread(607)......: 


MPID_Init(793).............: 


MPIDI_NM_mpi_init_hook(667): OFI addrinfo() failed (ofi_init.h:667:MPIDI_NM_mpi_init_hook:No data available)


forrtl: error (78): process killed (SIGTERM)


Image              PC                Routine            Line        Source             


vasp               0000000001C2DE94  for__signal_handl     Unknown  Unknown


libpthread-2.28.s  000014B24F088C20  Unknown               Unknown  Unknown


libpthread-2.28.s  000014B24F0879B0  __read                Unknown  Unknown

##############################################


vasp6 用intel mpiifort 编译没报错,但运行时出错,错误原因是intel 编译器的mpi有问题。

解决方法:安装一个mpich(openmpi 试过,仍然有问题)

1.下载的安装包mpich-3.2.1

wget http://www.mpich.org/static/downloads/3.2.1/mpich-3.2.1.tar.gz

2.解压

tar -xvf mpich-3.2.1.tar.gz

3.创建安装目录

如: mkdir ~/mpich-install

4.安装

cd mpich-3.2.1

./configure --prefix=/home/你用户名/mpich-instal

make DEPS=1 -j6

make install

5.环境变量配置

打开~/.bashrc环境变量文件,加入下面变量

export PATH=/home/你用户名/mpich-install/bin:$PATH
export LD_LIBRARY_PATH=/home/你用户名/mpich-install/lib:${LD_LIBRARY_PATH}
(这句话要放到最后一行,不然mpif90还是intel的)
运行下面指令:
source ~/.bashrc
可以用:which mpirun 看看是不在mpich路径下。


重新编译vasp6

cd vasp
cd vasp.6.2.1/
cp arch/makefile.include.linux_intel  ./makefile.include
vi makefile.include
FC         = mpif90
FCL        = mpif90 -mkl=sequential
CC_LIB     = gcc
改上面三行
make DEPS=1 -j6 std
sudo cp build/std/vasp /usr/bin/.
在vasp算例用
mpirun -np 6  vasp
或者
mpiexec -n 6 vasp






https://blog.sciencenet.cn/blog-3460689-1340345.html


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