标题: 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 [打印本页] 作者Author: Etzel 时间: 2026-3-28 16:37 标题: 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 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