[gmx-users] problem with g_bar

[Berk Hess]

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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