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-requ...@gromacs.org wrote:
------------------------------ Message: 3 Date: Mon, 19 Mar 2012
18:34:31 +0100 From: Berk Hess <g...@hotmail.com> Subject: RE:
[gmx-users] problem with g_bar To: Discussion list for GROMACS users
<gmx-users@gromacs.org> Message-ID:
<col113-w32c019ba58913fec173e168e...@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:tomki...@mis.mpg.de
> To:gmx-users@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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