Molcas Forum

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 45

Help with SCF calculation error in Seward module

Dear Sir,

I am performing an SCF calculation of my molecule with three methanol solvent molecule (a total of 38 atoms). The problem is that when I run the calculation with the 6-31G basis set, I get an error in the Seward module. The error message is not explained clearly.
   

  Basis set specifications :
      Symmetry species         a'   a" 
      Basis functions          166   48

[ process     15]: xquit (rc =    128): _INTERNAL_ERROR_
[ process      6]: xquit (rc =    128): _INTERNAL_ERROR_
[ process     11]: xquit (rc =    128): _INTERNAL_ERROR_
[ process     22]: xquit (rc =    128): _INTERNAL_ERROR_
[ process      7]: xquit (rc =    128): _INTERNAL_ERROR_
[ process     25]: xquit (rc =    128): _INTERNAL_ERROR_
#0  0x64503b in ???
#1  0x529126 in ???
#2  0x41ec95 in ???
#3  0x41cc1f in ???
#4  0x41a472 in ???
#5  0x405f34 in ???
#6  0x4053d0 in ???
#7  0x7fd0ce608d84 in ???
#8  0x40541d in ???
#9  0xffffffffffffffff in ???
#0  0x64503b in ???
#1  0x529126 in ???
#2  0x41ec95 in ???
#3  0x41cc1f in ???
#4  0x41a472 in ???
#5  0x405f34 in ???
#6  0x4053d0 in ???
#7  0x7ff27c68ad84 in ???
#8  0x40541d in ???
#9  0xffffffffffffffff in ???
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 6 in communicator MPI_COMM_WORLD
  Proc: [[50291,1],6]
  Errorcode: 128

NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
--------------------------------------------------------------------------
--------------------------------------------------------------------------
prterun has exited due to process rank 11 with PID 0 on node node32 calling
"abort". This may have caused other processes in the application to be
terminated by signals sent by prterun (as reported here).
--------------------------------------------------------------------------

.########################################################.
.# Some internal inconsistency of the code was detected #.
.########################################################.

However, when I use the STO-3G basis set, the calculation runs without any problem.

Could you please help me understand the reason for this error and how I can fix it?

Thank you for your guidance.

Best regards
Lukhmanul Hakeem K.

Last edited by Lukhmanul Hakeem k (2025-10-03 21:20:49)

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Help with SCF calculation error in Seward module

That's an error in the parallel environment. Can't say more without the full input, but most likely you don't need (and probably won't gain much) to run such calculation in parallel.

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 45

Re: Help with SCF calculation error in Seward module

Dear Sir,

Thank you for your response. May I share the input file with you by email?

Kind regards,
Lukhmanul

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Help with SCF calculation error in Seward module

Yes, you can. You can also look in the scratch directory of the slaves processes ($WorkDir/tmp_[1-9]), there should be a stdout file that could have a hint.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,165

Re: Help with SCF calculation error in Seward module

You have duplicate atoms and therefore a linearly dependent basis set. If you use symmetry with the "native" input format (Basis / End of basis), you should only enter symmetry-unique atoms.

     Atom centers         bohr        angstrom
   30 H29      28 H27     0.000000        0.000000
   31 H29      27 H27
   36 H33      34 H31
   37 H33      33 H31
   42 H37      40 H35
   43 H37      39 H35

Lukhmanul Hakeem k

Member

Registered: 2024-02-05

Posts: 45

Re: Help with SCF calculation error in Seward module

Dear Sir,

Thank you very much for your help. The issue has been resolved, and I was able to run the calculation successfully.

Best regards,
Lukhmanul Hakeem K.,