ORCA跑MD几十步后终止，如何解决？【已解决】

archer

2021.1.5 更新 ，加入如下命令，解决了报错：
export OMPI_MCA_btl=self,tcp,vader
-------------------------------------------------------------------------
The application appears to have been direct launched using "srun",
but OMPI was not built with SLURM's PMI support and therefore cannot
execute. There are several options for building PMI support under
SLURM, depending upon the SLURM version you are using:

  version 16.05 or later: you can use SLURM's PMIx support. This
  requires that you configure and build SLURM --with-pmix.

  Versions earlier than 16.05: you must use either SLURM's PMI-1 or
  PMI-2 support. SLURM builds PMI-1 by default, or you can manually
  install PMI-2. You must then build Open MPI using --with-pmi pointing
  to the SLURM PMI library location.

Please configure as appropriate and try again.
--------------------------------------------------------------------------
*** An error occurred in MPI_Init
*** on a NULL communicator
*** MPI_ERRORS_ARE_FATAL (processes in this communicator will now abort,
***    and potentially your MPI job)

biogon

机器里还有其它的MPI？

abin

问题在于slurm版本老旧
不支持直接通过 srun 运行比较新的MPI程序。

拿掉surn指令， 采用arca的直接启动指令即可。
slurm仅用来分派资源即可。

archer

abin 发表于 2020-12-22 10:56
问题在于slurm版本老旧
不支持直接通过 srun 运行比较新的MPI程序。

您好！我用的是sbatch提交任务，脚本里面通过orca 1.inp 运行的

abin

archer 发表于 2020-12-22 15:44
您好！我用的是sbatch提交任务，脚本里面通过orca 1.inp 运行的

要不你去看看手册？
翻一下，
sbatch
srun

archer

biogon 发表于 2020-12-22 10:32
机器里还有其它的MPI？

有安装，但是注释掉了。which mpirun 输出的是openmpi的路径