Hello,
Did you run the test for mm_pbsa? Did those pass? (Note, try without your
modification).
All the best,
Jason
On Thu, Jun 3, 2010 at 11:39 AM, <ANDREA.MEZGEZ.dicamp.units.it> wrote:
> Dear AMBER community!
>
> First: i'm a sys admin, not a power user of amber...
>
> Second: sorry for my english.
>
>
>
> The error we have is (ambertools 1.4, amber 11 both with patch on linux
> centos 5.5 64bit system - 2 amd opteron 4 core, compiled with gnu and
> openmpi):
>
>
>
> Use of uninitialized value in concatenation (.) or string at
> /amber/amber11/src/mm_pbsa/mm_pbsa_createinput.pm line 596.
>
> Use of uninitialized value in concatenation (.) or string at
> /amber/amber11/src/mm_pbsa/mm_pbsa_createinput.pm line 596.
>
> Use of uninitialized value in concatenation (.) or string at
> /amber/amber11/src/mm_pbsa/mm_pbsa_createinput.pm line 596.
>
> /amber/amber11/bin/sander -O -i pbsa_com.in -o pbsa_com.1.out -c
> ./snapshot_com.crd.1 -p ./c_Q635A.prmtop not successful
>
> For details see:
> http://ambermd.org/Questions/mm_pbsa.html#pbsa_command_not_successful
>
This link doesn't work for me.
>
>
>
>
>
> If comment out the line:
>
>
>
> 596c596
>
> < print OUT " ipb = ${ipb}, inp = ${inp}, dielc =
> ${dielc},\n";
>
> ---
>
> > #print OUT " ipb = ${ipb}, inp = ${inp}, dielc =
> ${dielc},\n";
>
>
>
>
>
> the program start but at the last step of the complex energy calculation
> the output is freeze but the job still running.
>
>
>
> Thanks in advance,
>
> Andrea
>
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>
--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Graduate Student
352-392-4032
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Received on Thu Jun 03 2010 - 09:30:04 PDT
