超算上进行molclus分子构象搜索，xtb之后使用orca，发现不收敛

Jeremy2338

使用xtb对分子构象进行初步的优化，使用isostat之后得到的cluster.xyz重命名为traj.xyz之后，用molclus调用orca和gaussian进行进一步计算，发现全部不收敛，请问是发生了什么问题该怎么解决呢？

                         *** Configuration    17  ***
Current date: 2024-12-03   Time: 12:16:47
Loading geometry        17 from the inputted trajectory file
Generating orca.inp...
Running ORCA: "/opt/gengzi/pub/softwares/ORCA/6.0.1/orca" orca.inp  > orca.out
--------------------------------------------------------------------------
There are not enough slots available in the system to satisfy the 32
slots that were requested by the application:

  /opt/gengzi/pub/softwares/ORCA/6.0.1/orca_startup_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 394]:
  .... aborting the run

Error: Optimization did not converge! Therefore do not update initial geometry
Wall clock time elapsed for calculating this configuration:       0 s

Jeremy2338

问题已解决，是我的orca版本有问题

BGR_DUT

Jeremy2338 发表于 2024-12-3 13:11
问题已解决，是我的orca版本有问题

您好，请问您是如何在超算上使用molclus调用xtb做构象初步优化的呢，我现在是用xtb跑动力学得到traj.xyz文件了，但是在后续用在超算上用molclus调用xtb优化每一帧时不知道该怎么办了，您能否告知一下后续操作呢，十分感谢。