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