求助：orca进行多参考限制性优化一段时间后出现Startup或GUESS报错

Etzel

各位老师好，我在orca进行多参考限制性优化扫描，有时在优化出了几个点后出现报错：ORCA finished by error termination in Startup，或者ORCA finished by error termination in GUESS，请问可能是什么原因导致的？


出现Startup报错的输入文件如下：

! NEVPT2 cc-pvDZ moread miniprint opt numgrad SlowConv LooseOpt
%pal nprocs 32 end
%maxcore 6000
%moinp "scan6-4-c-2.007.gbw"
%casscf
        nel 6
        norb 4
end
%geom
   Maxiter 200
        scan
          B 7 10 = 1.06, 1.9, 43
   end
end
%cpcm smd true # turn on SMD
        SMDsolvent "water" # specify the name of solvent from the list
        soln 11.5 # index of refraction at optical frequencies at 273 K
        soln25 1.43 # index of refraction at optical frequencies at 298 K
        sola 0.229 # Abraham's hydrogen bond acidity
        solb 0.265 # Abraham's hydrogen bond basicity
        solg 61024 # relative macroscopic surface tension
        solc 0.00 # aromaticity, fraction of non-hydrogenic solvent atoms that are aromatic carbon atoms
        solh 0.00 # electronegative halogenicity, fraction of non-hydrogenic solvent atoms that are F, Cl, or Br
end
* xyz 0 1
  N           0.27586086368831     -0.39833742246917      0.20439319471109
  N           0.54806842957453      0.94923452311889     -0.02034455332653
  N          -0.61785147065848     -1.00693923527485     -0.66732873317082
  O           0.08267140288145      1.62297664185820     -0.93706684224735
  O           1.32171675687082      1.40523316501835      0.83820757909308
  O          -0.95786511075611     -0.54153675145676     -1.75665534412291
  O          -0.99879485036597     -2.10616499730975     -0.23905404856311
  N           0.06173307713047     -0.22794905362942      3.01535182684720
  H          -0.86218452957555     -0.17595708224051      3.45702580761304
  H           0.69326331690359     -0.78315121429831      3.60195142671433
  H          -0.00632418028038     -0.63761238392314      2.05096385261672
  H           0.44916725458730      0.71461119060648      2.88621326383500
*


输出文件最后一段如下：


---------------------------
INTERNAL COORDINATES (A.U.)
---------------------------
N      0   0   0     0.000000000000     0.00000000     0.00000000
N      1   0   0     2.678393168812     0.00000000     0.00000000
N      1   2   0     2.660833989312   116.63148150     0.00000000
O      2   1   3     2.307253150996   123.24965034   355.75482048
O      2   1   3     2.322384460665   110.85603088   173.33994236
O      3   1   2     2.315130680615   121.96703592    29.93838206
O      3   1   2     2.327861513440   112.21387073   207.00514412
N      1   2   3     4.913294780595    98.32255123   240.56596811
H      8   1   2     1.935123278667   115.64825049   145.32736645
H      8   1   2     1.934988884504   114.87621173   272.47364528
H      1   2   3     2.443010932720   103.64292259   238.39972670
H      8   1   2     1.939480145996   101.28661772    28.58945059

--------------------------------------------------------------------------
By default, for Open MPI 4.0 and later, infiniband ports on a device
are not used by default.  The intent is to use UCX for these devices.
You can override this policy by setting the btl_openib_allow_ib MCA parameter
to true.

  Local host:              b09r4n11
  Local adapter:           mlx5_0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   b09r4n11
  Local device: mlx5_1
--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There is at least one non-excluded one OpenFabrics device found,
but there are no active ports detected (or Open MPI was unable to use
them).  This is most certainly not what you wanted.  Check your
cables, subnet manager configuration, etc.  The openib BTL will be
ignored for this job.

  Local host: b09r4n11
--------------------------------------------------------------------------
[b09r4n11:18382] *** Process received signal ***
[b09r4n11:18382] Signal: Segmentation fault (11)
[b09r4n11:18382] Signal code: Address not mapped (1)
[b09r4n11:18382] Failing at address: (nil)
[b09r4n11:18382] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x2afbebab7090]
[b09r4n11:18382] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x183e12)[0x2afbebbf7e12]
[b09r4n11:18382] [ 2] /opt/mpi/lib/libopen-rte.so.40(+0x2d911)[0x2afbeb8e2911]
[b09r4n11:18382] [ 3] /opt/mpi/lib/libopen-rte.so.40(orte_show_help_recv+0x177)[0x2afbeb8e2da7]
[b09r4n11:18382] [ 4] /opt/mpi/lib/libopen-rte.so.40(orte_rml_base_process_msg+0x3e1)[0x2afbeb940ab1]
[b09r4n11:18382] [ 5] /lib/x86_64-linux-gnu/libevent_core-2.1.so.7(+0x1ce5e)[0x2afbeba58e5e]
[b09r4n11:18382] [ 6] /lib/x86_64-linux-gnu/libevent_core-2.1.so.7(event_base_loop+0x52f)[0x2afbeba596ff]
[b09r4n11:18382] [ 7] mpirun(+0x14a1)[0x5632592364a1]
[b09r4n11:18382] [ 8] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x2afbeba98083]
[b09r4n11:18382] [ 9] mpirun(+0x11fe)[0x5632592361fe]
[b09r4n11:18382] *** End of error message ***
Segmentation fault

ORCA finished by error termination in Startup
Calling Command: mpirun -np 32  /opt/orca-6.1.0-f.0_linux_x86-64/bin/orca_startup_mpi scan6-4-c-f-2.int.tmp scan6-4-c-f-2
[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run

[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run