Re: amber-developers: neb test case

From: Carlos Simmerling <>
Date: Thu, 6 Sep 2007 16:58:22 -0400

Scott- I tracked this problem down to something you recently changed in

      ! SRB 07/2007 added pimd initialization for neb; this should be
        if ( ipimd > 0 .or. ineb > 0 ) then

this causes the same variables to be allocated in pimd_init and neb_init.

was there a reason for needing this, or should I revert it back?

On 9/6/07, Carlos Simmerling <> wrote:
> is the neb test case failing for anyone else with the current amber10 CVS
> version?
> The test case as well as my own runs are giving me
> ASSERTion 'ierr.eq.0' failed in pimd_init.f at line 240.
> I don't see anything obviously wrong with that code.
> just checking to see if anyone else is seeing this.
> carlos
Received on Sun Sep 09 2007 - 06:07:23 PDT
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