RAMD scripts and tcl version

From: Vlad Cojocaru (Vlad.Cojocaru_at_h-its.org)
Date: Tue Feb 23 2010 - 02:37:25 CST

Francesco, Giacomo,

As I know this is an error coming from my RAMD scripts, I will curve in
here .. (I changed the subject of the mail for the list archive)

Recently users noticed that the RAMD scripts require tcl8.4 or above. I
don't know what is the reason for that as I have never tested it against
tcl 8.3 ... While running myself the scripts (self compiled NAMD against
tcl8.4), I have never noticed the error Francesco and other users
reported.

The error is a complaint ("FATAL ERROR: syntax error in expression "
$mdSteps == 0 && $mdStart eq "yes" " )
about the following if statement at line 106 in the 'ramd-4.0_script.tcl':

  if { $mdSteps == 0 && $mdStart eq "yes" } {
   print "RAMD: WARNING: 'mdStart' has no meaning for pure RAMD simulation"
  }

I do not see any problem with this if statement. Do any of you notice
something in this statement that might not be compatible with tcl8.3 ?
But maybe the error message is misleading ...

Francesco, I don't know if this is too much of a trouble for you ... But
if its possible, could you compile yourself the NAMD code against tcl8.4
or above and see if you get rid of the problem ? In the meantime, I will
look to see if I can find the reason for this error .

Cheers
Vlad

Giacomo Fiorin wrote:
> Hi Francesco, if it were compiled against version 8.3 and you only had
> 8.4 installed in the system, NAMD wouldn't find the 8.3 library and
> wouldn't run at all. And even then, you can still install the tcl8.3
> package from lenny and try that out.
>
> Is it a tcl error or something else? NAMD's and Linux's version are
> secondary informations, without the type of error message, it's nearly
> impossible to help you.
>
> Giacomo
>
>
> ---- ----
> Giacomo Fiorin
> ICMS - Institute for Computational Molecular Science
> Temple University
> 1900 N 12 th Street, Philadelphia, PA 19122
> work phone: (+1)-215-204-4216
> mobile: (+1)-267-324-7676
> mail: giacomo.fiorin_at_gmail.com <mailto:giacomo.fiorin_at_gmail.com>
> ---- ----
>
>
> On Mon, Feb 22, 2010 at 9:38 AM, Francesco Pietra
> <chiendarret_at_gmail.com <mailto:chiendarret_at_gmail.com>> wrote:
>
> Adding to myself, I have now tried NAMD_CVS_Linux-x86_64 2010-02-21
> nightly build in place of namd_2.7b2. The TCL script does not work
> either. Therefore, either the nightly build was compiled to TCL <8.4
> (which would be surprising to me), or there is a problem with the TCL
> script on Debian Linux amd64 lenny (stable).
>
> francesco
>
> On Mon, Feb 22, 2010 at 5:53 PM, Francesco Pietra
> <chiendarret_at_gmail.com <mailto:chiendarret_at_gmail.com>> wrote:
> > Please, which version of TCL was used in building amd64 binary
> > namd_2.7b2? If <8.4, is the 22 Feb2010 nightly build compiled
> against
> > TCL 8.4?
> >
> > The problem is that a TCL script using version 8.4 does not work
> with
> > namd_2.7b2 (amd64).
> >
> > Thanks
> >
> > francesco pietra
> >
> >
> >
>
>

-- 
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Dr. Vlad Cojocaru
Heidelberg Institute for Theoretical Studies
HITS gGmbH
Molecular and Cellular Modelling Group
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69118 Heidelberg
Tel: ++49-6221-533202
Fax: ++49-6221-533298
e-mail:Vlad.Cojocaru[at]h-its.org
http://projects.villa-bosch.de/mcm/people/cojocaru/
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