Linux上运行ORCA报错显示核数不足

carboniumion

输入文件为

carboniumion

对不起，粘贴时不小心发送了（
! BLYP D3 def2-TZVP def2/J noautostart miniprint nopop
%maxcore  3000
%pal nprocs  50 end
* xyz   0   1
...
*
输出为
[DESKTOP-R1SD9RA:56123] pmix_mca_base_component_repository_open: unable to open mca_pnet_tcp: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored)
[DESKTOP-R1SD9RA:56123] pmix_mca_base_component_repository_open: unable to open mca_pnet_test: perhaps a missing symbol, or compiled for a different version of OpenPMIx (ignored)
--------------------------------------------------------------------------
There are not enough slots available in the system to satisfy the 50
slots that were requested by the application:

  /orca/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 458]:
  .... aborting the run

mpi版本为4.1.1，ORCA版本为5.0.1，均是按照卢天老师的教程安装的

wzkchem5

carboniumion 发表于 2021-10-16 09:13
对不起，粘贴时不小心发送了（
! BLYP D3 def2-TZVP def2/J noautostart miniprint nopop
%maxcore  3000 ...

把nprocs减小到小于等于你机器的物理核数的数目，再试。
如果不知道怎么看你的机器有多少个物理核，谷歌一下就知道

sobereva

carboniumion 发表于 2021-10-16 16:13
对不起，粘贴时不小心发送了（
! BLYP D3 def2-TZVP def2/J noautostart miniprint nopop
%maxcore  3000 ...

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

牧生

搜一下，自己的CPU有多少核。最笨的办法，就是如下：

%pal nprocs  50 end

把这个50，往小了改，最低可以改成1，再试试。

lao7

核心减到12个，每个核心分配的内存尽可能大。你这是由于 内存不够崩溃引起的。一开始我经常碰到这种情况。

如果通过减小处理器核心数目仍旧不行。要考虑你的结构是否合理。除了这两种情况，其他情况很少。