AMBER Archive (2005)

Subject: Re: AMBER: FW: amber 8 problem

From: David A. Case (case_at_scripps.edu)
Date: Mon Jan 31 2005 - 12:37:08 CST

On Mon, Jan 24, 2005, Vojt?ch Klus?k wrote:
>
> I get a 'not-a-number' value in mden1 file (also attached).
> It is a trifle bug, but causes problems to some program automatically
> processing sander output files.

Try the following patch to amber8/src/runmd.f:

*** runmd.f 2004/11/30 02:31:24 7.259
--- runmd.f 2005/01/29 01:13:42
***************
*** 141,147 ****
     logical ixdump,ivarch,itdump
     logical qsetup
     
! equivalence (scaltp,ener(5)),(vol,ener(10))
     equivalence (pres(1),ener(11)),(ekcmt(1),ener(15))
     equivalence (vir(1),ener(19))
     integer nvalid
--- 141,147 ----
     logical ixdump,ivarch,itdump
     logical qsetup
     
! equivalence (vol,ener(10))
     equivalence (pres(1),ener(11)),(ekcmt(1),ener(15))
     equivalence (vir(1),ener(19))
     integer nvalid

I haven't test this a lot myself, but it looks like it should solve the
problem. If not, let us know, and I will look into this some more.

...thanks for the report...dave case

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