关于ORCA在超算上运行的not enough slots available in the system问题

达斯维达尼亚

各位老师好，我最近在学校的超算上安装ORCA5试运行遇到了There are not enough slots available in the system问题，学校单个节点的CPU核数是52个，openmpi是4.0.4版本，通过slurm系统提交作业。
问题是无论设置26个核或是52个核，都显示There are not enough slots available in the system，请问该如何处理呢？

具体出错文件如下：
There are not enough slots available in the system to satisfy the 26
slots that were requested by the application:

  /home/opt/orca502/orca_gtoint_mpi

Either request fewer slots for your application, or make more slots
available for use.

A "slot" is the Open MPI term for an allocatable unit where we can
launch a process.  The number of slots available are defined by the
environment in which Open MPI processes are run:

  1. Hostfile, via "slots=N" clauses (N defaults to number of
     processor cores if not provided)
  2. The --host command line parameter, via a ":N" suffix on the
     hostname (N defaults to 1 if not provided)
  3. Resource manager (e.g., SLURM, PBS/Torque, LSF, etc.)
  4. If none of a hostfile, the --host command line parameter, or an
     RM is present, Open MPI defaults to the number of processor cores

In all the above cases, if you want Open MPI to default to the number
of hardware threads instead of the number of processor cores, use the
--use-hwthread-cpus option.

Alternatively, you can use the --oversubscribe option to ignore the
number of available slots when deciding the number of processes to
launch.
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run


ORCA finished by error termination in GTOInt
Calling Command: mpirun -np 26  /home/opt/orca502/orca_gtoint_mpi FeTCPP-opt.int.tmp FeTCPP-opt
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

abin

输入控制错误。

参考如下视频示例，自行处理。

【How to run ORCA calculation | 使用ORCA做计算-哔哩哔哩】 https://b23.tv/vN1MH67
https://b23.tv/A8Q0skD

mfdsrax2

OpenMPI必须以多进程方式调用多CPU，如果是多线程就会报not enough slots的错

达斯维达尼亚

mfdsrax2 发表于 2022-2-24 14:04
OpenMPI必须以多进程方式调用多CPU，如果是多线程就会报not enough slots的错

你好 谢谢回复！  不太明白这个多进程和多线程 可以多解释一下吗  是要用mpirun并行的意思吗 如果是的话 我尝试过添加mpirun的命令，但还是显示not enough slots的错误。 电脑小白   

snljty

改你的slurm脚本。如果之前是-n 1和-c 52，改成-n 52。线程和进程的区别看线程和进程的区别

达斯维达尼亚

snljty 发表于 2022-2-24 14:18
改你的slurm脚本。如果之前是-n 1和-c 52，改成-n 52。

哦哦哦谢谢大佬！之前是这样的！

lxhpdx

snljty 发表于 2022-2-24 14:18
改你的slurm脚本。如果之前是-n 1和-c 52，改成-n 52。线程和进程的区别看线程和进程的区别

大佬是哪一个slurm脚本呀

snljty2

lxhpdx 发表于 2024-4-21 13:38
大佬是哪一个slurm脚本呀

这几个都是库，不是脚本。我说的SLURM脚本是你自己写一个。如果不会写，找装SLURM作业系统的人要一个模板自己改改。