求助：orca进行多参考限制性优化时出现PROPINT报错

Etzel

各位老师好，我在orca进行多参考限制性优化，一系列差不多设置的计算任务，有时会出现报错：ORCA finished by error termination in PROPINT，请问可能是什么原因导致的？
网上搜索发现可能是并行出现问题，但是我用的是超算，其他任务可以正常计算，感到过很奇怪。超算单个节点64核，256G内存，输入文件如下：


! NEVPT2 cc-pvDZ moread miniprint pal32 opt numgrad LooseOpt SlowConv
%maxcore 6000
%moinp "scan3-6-6-c-4.005.gbw"
%casscf
        nel 6
        norb 6
end
%geom
   Maxiter 100
        scan
                B 0 1 = 1.35, 0.95, 9
   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 -1 1
  N           0.19779843468433     -0.41613669927362      0.58352161367139
  N          -1.08983138890191     -0.11709918420984      0.30950336453143
  N           1.14238224921585      0.04197415786049     -0.27225790352951
  O          -1.86005713607801     -0.53448972912792      1.18745977945333
  O          -1.49067038066417      0.50136676176272     -0.67490054620432
  O           0.92549419524538      0.57529204908577     -1.37057771947312
  O           2.29684102649856     -0.15353335609761      0.16461341155086
*


输出文件有2M，就不贴上来了，最后一段如下：

-------------------------------------------------------------
Forming the transition densities       ... done in 0.1 sec
-------------------------------------------------------------

--------------
CASSCF TIMINGS
--------------

Total time                       ...       54.6 sec
Sum of individual times          ...       55.5 sec (101.6%)

Calculation of AO operators
   F(Core) operator              ...        2.0 sec (  3.6%)
   G(Act) operator               ...        1.3 sec (  2.3%)
Calculation of MO transformed quantities
   J(MO) operators               ...       41.4 sec ( 75.7%)
   AO->MO one electron integrals ...        0.0 sec (  0.0%)
Configuration interaction steps
   CI-setup phase                ...        1.5 sec (  2.7%)
   CI-solution phase             ...        2.3 sec (  4.3%)
   Generation of densities       ...        0.0 sec (  0.0%)
Orbital improvement steps
   Orbital gradient              ...        0.1 sec (  0.2%)
   O(1) converger                ...        0.5 sec (  1.0%)
CPCM steps
   Total CPCM time               ...        2.5 sec (  4.6%)
PT2
   NEVPT2 time                   ...        3.8 sec (  7.0%)
Properties                       ...        0.1 sec (  0.1%)
   SOC integral calculation      ...        0.0 sec (  0.0%)
   SSC RMEs (incl. integrals)    ...        0.0 sec (  0.0%)
   SOC RMEs                      ...        0.0 sec (  0.0%)

Maximum memory used throughout the entire CASSCF-calculation: 45.1 MB
--------------------------------------------------------------------------
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:              h03r1n15
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   h03r1n15
  Local device: mlx5_0
--------------------------------------------------------------------------
[h03r1n15:14646] *** Process received signal ***
[h03r1n15:14646] Signal: Segmentation fault (11)
[h03r1n15:14646] Signal code: Address not mapped (1)
[h03r1n15:14646] Failing at address: (nil)
[h03r1n15:14646] [ 0] /lib/x86_64-linux-gnu/libc.so.6(+0x43090)[0x2b25ce14f090]
[h03r1n15:14646] [ 1] /lib/x86_64-linux-gnu/libc.so.6(+0x183e12)[0x2b25ce28fe12]
[h03r1n15:14646] [ 2] /opt/mpi/lib/libopen-rte.so.40(+0x2d911)[0x2b25cdf7a911]
[h03r1n15:14646] [ 3] /opt/mpi/lib/libopen-rte.so.40(orte_show_help_recv+0x177)[0x2b25cdf7ada7]
[h03r1n15:14646] [ 4] /opt/mpi/lib/libopen-rte.so.40(orte_rml_base_process_msg+0x3e1)[0x2b25cdfd8ab1]
[h03r1n15:14646] [ 5] /lib/x86_64-linux-gnu/libevent_core-2.1.so.7(+0x1ce5e)[0x2b25ce0f0e5e]
[h03r1n15:14646] [ 6] /lib/x86_64-linux-gnu/libevent_core-2.1.so.7(event_base_loop+0x52f)[0x2b25ce0f16ff]
[h03r1n15:14646] [ 7] mpirun(+0x14a1)[0x55a3bd47f4a1]
[h03r1n15:14646] [ 8] /lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xf3)[0x2b25ce130083]
[h03r1n15:14646] [ 9] mpirun(+0x11fe)[0x55a3bd47f1fe]
[h03r1n15:14646] *** End of error message ***
Segmentation fault

ORCA finished by error termination in PROPINT
Calling Command: mpirun -np 32  /opt/orca-6.1.0-f.0_linux_x86-64/bin/orca_propint_mpi scan3-6-6-c-5.propintinp.tmp scan3-6-6-c-5 scan3-6-6-c-5
[file orca_tools/qcmsg.cpp, line 394]:
  .... aborting the run

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

wzkchem5

可能是race condition问题，尝试减小并行核数

Etzel

wzkchem5 发表于 2026-3-26 09:01
可能是race condition问题，尝试减小并行核数

好的老师，我改成pal16，maxcore 12000试试

Etzel

wzkchem5 发表于 2026-3-26 09:01
可能是race condition问题，尝试减小并行核数

谢谢老师！重新运行没有出现这个错误了