[gmx-users] Re: RE: problem with g_bar

[Berk Hess]

Hi,

Apparently I didn't try to compile it myself, there is a pointer dereference missing.
Pleae try the fix below.

Cheers,

Berk

--- a/src/tools/gmx_bar.c
+++ b/src/tools/gmx_bar.c
@@ -2049,7 +2049,7 @@ static void read_bar_xvg(char *fn, real *temp, lambda_t *lambda_head)
         gmx_fatal(FARGS,"File '%s' contains fewer than two columns", fn);
     }
 
-    if ( ( *temp != barsim->temp) && (*temp > 0) )
+    if ( !gmx_within_tol(*temp,barsim->temp,GMX_FLOAT_EPS) && (*temp > 0) )
     {
         gmx_fatal(FARGS,"Temperature in file %s different from earlier files or setting\n", fn);
     }


> Date: Tue, 20 Mar 2012 09:23:38 +0100
> From: tomkirch at mis.mpg.de
> To: gmx-users at gromacs.org
> Subject: [gmx-users] Re: RE: problem with g_bar
> 
> Hi Berk,
> 
> Thanks a lot for your answer.
> 
> I changed the line and recompiled Gromacs, sadly I got this error:
> 
> gmx_bar.c: In function "read_bar_xvg":
> gmx_bar.c:2052:5: error: incompatible type for argument 1 of 
> "gmx_within_tol"
> ../../include/maths.h:125:1: note: expected "double" but argument is of 
> type "real *"
> make[3]: *** [gmx_bar.lo] Error 1
> 
> Best,
> Tom
> 
> On 03/20/2012 03:15 AM, gmx-users-request at gromacs.org wrote:
> > ------------------------------ Message: 3 Date: Mon, 19 Mar 2012 
> > 18:34:31 +0100 From: Berk Hess <gmx3 at hotmail.com> Subject: RE: 
> > [gmx-users] problem with g_bar To: Discussion list for GROMACS users 
> > <gmx-users at gromacs.org> Message-ID: 
> > <COL113-W32C019BA58913FEC173E168E420 at phx.gbl> Content-Type: 
> > text/plain; charset="iso-8859-1" Hi, Yes, there is a problem with 
> > different temperature variables being single and double precision. 
> > Does the one line change below fix the problem? Cheers, Berk - if ( ( 
> > *temp != barsim->temp) && (*temp > 0) ) + if ( 
> > !gmx_within_tol(temp,barsim->temp,GMX_FLOAT_EPS) && (*temp > 0) )
> >> >  Date: Mon, 19 Mar 2012 13:57:51 +0100
> >> >  From:tomkirch at mis.mpg.de
> >> >  To:gmx-users at gromacs.org
> >> >  Subject: [gmx-users] problem with g_bar
> >> >  
> >> >  Dear all,
> >> >  
> >> >  Recently I posted my problem with g_bar on this mailing list but got no
> >> >  solution for it. After additional testing I decided to send an enhanced
> >> >  description of my problem.
> >> >  
> >> >  I am doing Free Energy calculation. The dhdl values are put in separate
> >> >  .xvg files. The routine g_bar is then started using:
> >> >  
> >> >  g_bar -b 100 -f md_*.xvg -o -oi -oh
> >> >  
> >> >  With the result:
> >> >  
> >> >  Program g_bar, VERSION 4.5.5
> >> >  Source code file: .../src/gromacs-4.5.5/src/tools/gmx_bar.c, line: 2054
> >> >  
> >> >  Fatal error:
> >> >  Temperature in file md_0.05.xvg different from earlier files or setting
> >> >  
> >> >  
> >> >  Checking the header of all .xvg files showed the same line for the
> >> >  temperature for all files:
> >> >  
> >> >  @ subtitle "T = 298.15 (K), \xl\f{} = 0.025"
> >> >  
> >> >  Changing the temperature manually to any integer (but still with .0) let
> >> >  g_bar run fine.
> >> >  
> >> >  sed -i 's/T\ \=\ 298.15/T\ \=\ 298.0/g' md*
> >> >  
> >> >  Do you have any suggestions what's wrong here?
> >> >  
> >> >  I'm not that familiar with C, but my suggestion would be an error with
> >> >  floating point arithmetic in line 2052 of gmx_bar.c
> >> >  
> >> >        if ( ( *temp != barsim->temp)&&  (*temp>  0) )
> >> >  
> >> >  where *temp and barsim->temp are compared. Maybe it has something to do
> >> >  with the input as long double (%lf) and statement "real *temp" in the
> >> >  function header?
> >> >  
> >> >  I appreciate any hints.
> >> >  
> >> >  Best regards
> >> >  Tom
> 
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