igb problem in sander

From: <Emma.Sigfridsson_at_astrazeneca.com>
Date: Wed 12 Jun 2002 11:11:20 +0200

Hi again!

Today I have a new problem with the same protein-ligand-watercap system. I
have decided not to use any counter ions but to leave the protein charged
3+. I try to minimise the system, keeping everything fixed except water
molecules and hydrogens. I seem to have a problem with the keyword igb.
My input file looks like this:


ATOM 2 4
ATOM 6 6
ATOM 8 10
ATOM 4935 15269

If I use igb=0, which is default and should be ok since I have explicit
water molecules I get the following error message:

MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
 Program error

The output file just includes the input file, and not the last few rows of
it. I have tried to use both version 6 and 7 which gives the same error
Do you have any clue what is wrong?
I tried to use other options for igb but nothing works:
1: not enough memory
2, 3: When igb>0 the moving part must be at the start of the molecule.

Is there anything wrong with my input? What can I do to make this
calculation run? Why cant I use igb=0?

Best regards,

        Emma Sigfridsson
Received on Wed Jun 12 2002 - 02:11:20 PDT
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