求助：casscf报错mpirun&Convergence

Lapheal

在orca中对十几个原子的有机小分子进行结构优化，输入文件如下：
!opt def2-TZVPP def2/J def2-QZVPP/C Normalprint Printbasis PrintMOs slowconv KDIIS
!moread
%moinp "a.gbw"
%maxcore    400000
%pal nprocs 2 end
%scf
DirectResetFreq=25
Thresh 1e-12
TCut 1e-14
MaxIter=2000
end
%casscf
    nel  10
    norb 10
    mult 3
    nroots  10
    cistep accci
    switchstep nr
    weights[0] = 0,0,0,0,1,0,0,0,0,0
end

* xyz 0 1


在用此输入文件优化T1态时可以正常结束，但是优化到T5态时error文件报错如下：

/opt/ohpc/admin/lmod/lmod/init/bash: line 71: conda: command not found
[file orca_casscf/orca_casscf.cpp, line 8170, Process 1]: ERROR (ORCA_CASSCF): Convergence Failure. Retry with modified convergence settings!

[file orca_casscf/orca_casscf.cpp, line 8170, Process 0]: ERROR (ORCA_CASSCF): Convergence Failure. Retry with modified convergence settings!

--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[8400,1],1]
  Exit code:    115
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

/var/lib/slurmd/job4879290/slurm_script: line 33: unexpected EOF while looking for matching ``'
/var/lib/slurmd/job4879290/slurm_script: line 36: syntax error: unexpected end of file


机子内存也有1T,其他任务都可以正常运行结束所以mpi应该是没有问题的。那请问问题是出在无法收敛吗？

out文件结尾：

hebrewsnabla

是的，没收敛。

Lapheal

hebrewsnabla 发表于 2024-4-8 17:33
是的，没收敛。

感谢老师答疑！
我在用MRCI算能量时碰到类似的报错：
/opt/ohpc/admin/lmod/lmod/init/bash: line 71: conda: command not found
--------------------------------------------------------------------------
Primary job  terminated normally, but 1 process returned
a non-zero exit code. Per user-direction, the job has been aborted.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
mpirun detected that one or more processes exited with non-zero status, thus causing
the job to be terminated. The first process to do so was:

  Process name: [[61046,1],0]
  Exit code:    115
--------------------------------------------------------------------------
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

/var/lib/slurmd/job4879280/slurm_script: line 33: unexpected EOF while looking for matching ``'
/var/lib/slurmd/job4879280/slurm_script: line 36: syntax error: unexpected end of file

out文件结尾：

                       ****Iteration   34****
   Lowest Energy          :  -302.379617874987
   Maximum Energy change  :     0.000404202514 (vector 7)
   Maximum residual norm  :     0.001457384326
   Rebuilding the expansion space

ORCA finished by error termination in MRCI
Calling Command: mpirun -np 4  /shared/software/chem/orca/5.0.4/orca_mrci_mpi scan.mrciinp scan
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

没有报错说收敛问题，这种应该怎么看是什么问题呢，请问这个是mpi的报错还是其他问题呢？
输入文件：
!def2-TZVPP def2/J def2-QZVPP/C Conv Normalprint Printbasis PrintMOs NoIter

!moread
%moinp "t1.gbw"

%maxcore    200000
%pal nprocs 4 end

%scf
DirectResetFreq=1
Thresh 1e-12
TCut 1e-14
MaxIter=2000
end

%casscf
    nel  12
    norb 11
    mult 3
    nroots  10
end

%mrci
citype MRCI
EUnselOpt FullMP2
DavidsonOpt Davidson1
UseIVOs true
tsel 1e-6
tpre 1e-2
IntMode RITrafo
ALLSingles true
Solver Diag
  newblock 3 *
     nroots 10
     excitations cisd
     refs CAS(12,11) end
  end
end

%paras
R= 5.0,1.0,80
end

* int 0 3