AMBER Archive (2009)

Subject: Re: [AMBER] QMMM NEB with PM3-PDDG fails with ASSERTion 'ierr.eq.0' pimd_init.f line 320

From: case (case_at_biomaps.rutgers.edu)
Date: Sat Sep 12 2009 - 09:17:16 CDT

On Tue, Sep 08, 2009, Keith Van Nostrand wrote:
>  
>   I have been unable to submit a QMMM NEB calculation due to the following error in the .out file:
>  
> Parameters:
> number of beads           =     32
> number of classical atoms =    587
> temperature (Kelvin)      =   300.00
> ASSERTion 'ierr.eq.0' failed in pimd_init.f at line    320.

This is an odd error, since the allocation failure is only for a very small
amount of memory. I'm guessing that something else has gone wrong earlier.

It may be that someone on the list has time to go through a lot of debugging,
but it's probably going to be up to you: can you do the usual
trouble-shooting? For example, does a non-QMMM calculation run? Does it
depend on which Hamiltonian you choose? Can you make a smaller test case?

It's also helpful to know if you have run lots of NEB calculations before, and
this is the first one that failed, or if you are new to all of this. It's
most helpful if you can show a run that works and one (as similar as possible)
that fails.

...good luck...dac

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