>< nstlim = 1000, nscm = 999999999, nrespa = 1
> ---
>> nstlim = 1000, nscm = 1001, nrespa = 1
I changed 'nscm' related line or two sometime ago and the difference
9999999999 vs 1001 seems to be because of that. Specifically, I did
the following:
Index: mdread.f
===================================================================
RCS file: /cvsroot/amber11/src/sander/mdread.f,v
retrieving revision 10.13
retrieving revision 10.14
diff -u -r10.13 -r10.14
--- mdread.f 3 Dec 2008 05:37:33 -0000 10.13
+++ mdread.f 28 Jan 2009 19:33:09 -0000 10.14
.. -745,6 +745,9 ..
ndfmin = 0
endif
+ if (ntr.eq.1) &
+ nscm = nstlim + 1
+
nsolut = nrp
if ( nscm > 0 .and. ntb == 0 ) then
ndfmin = 6 ! both translation and rotation com motion removed
which I believe is absolutely correct.
> > ** NCSU-Error ** : expected list value for key 'i', got '<EMPTY>'
> instead
I believe this is gfortran 4.1.2 bug.
Have a great day,
Volodymyr
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Received on Wed Mar 18 2009 - 01:10:19 PDT
