Error during frequency calculation

[Mario Schleep]

Hi all,

I try to do some low level dft calculations of derivatized amino acids. I started with

---------------------

basis

 * library def2-svp

end

dft

 iterations 1000

 xc becke88 perdew86

 convergence energy 1e-6

 disp vdw 3

end

task dft optimize

task dft energy

task dft freq

------------------------

for all and only change the atoms and coordinates, obviously. For glycine and alanine everything worked fine, but for serine, the calculation stops every time after successful geometry optimization with this message:

   iter   nsub   residual    time

   ----  ------  --------  ---------

 ------------------------------------------------------------------------

 ga_reorder: duplicate failed                   0

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

  current input line : 

    42: task dft freq

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

 ------------------------------------------------------------------------

 For more information see the NWChem manual at https://github.com/nwchemgit/nwchem/wiki

 For further details see manual section:                                                                                                                                                                                                                                                                

[0] ARMCI Error: 0:ga_reorder: duplicate failed:

--------------------------------------------------------------------------

MPI_ABORT was invoked on rank 0 in communicator MPI COMMUNICATOR 3 DUP FROM 0

with errorcode -1.

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.

--------------------------------------------------------------------------

I hope, someone could help me with that! Thanks in advance and all the best,

Mario

[Edoardo Aprà]

This is likely to be a memory issue that can be fixed by increasing the memory requested in the input file.

https://nwchemgit.github.io/Memory.html

If you post the full input and output files, it might be possible to give you a more precise suggestion.

A possible solution could be to modify the memory line to

memory stack 1500 mb heap 250 mb global 1500 mb

[Mario Schleep]

Thanks a lot, that already did the trick!