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: tomki...@mis.mpg.de > To: gmx-users@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-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 > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
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