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Hi,<br><br>Yes, there is a problem with different temperature variables being single and double precision.<br>Does the one line change below fix the problem?<br><br>Cheers,<br><br>Berk<br><br>- if ( ( *temp != barsim->temp) && (*temp > 0) )<br>+ if ( !gmx_within_tol(temp,barsim->temp,GMX_FLOAT_EPS) && (*temp > 0) )<br><br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Mon, 19 Mar 2012 13:57:51 +0100<br>> From: tomkirch@mis.mpg.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] problem with g_bar<br>> <br>> Dear all,<br>> <br>> Recently I posted my problem with g_bar on this mailing list but got no <br>> solution for it. After additional testing I decided to send an enhanced <br>> description of my problem.<br>> <br>> I am doing Free Energy calculation. The dhdl values are put in separate <br>> .xvg files. The routine g_bar is then started using:<br>> <br>> g_bar -b 100 -f md_*.xvg -o -oi -oh<br>> <br>> With the result:<br>> <br>> Program g_bar, VERSION 4.5.5<br>> Source code file: .../src/gromacs-4.5.5/src/tools/gmx_bar.c, line: 2054<br>> <br>> Fatal error:<br>> Temperature in file md_0.05.xvg different from earlier files or setting<br>> <br>> <br>> Checking the header of all .xvg files showed the same line for the <br>> temperature for all files:<br>> <br>> @ subtitle "T = 298.15 (K), \xl\f{} = 0.025"<br>> <br>> Changing the temperature manually to any integer (but still with .0) let <br>> g_bar run fine.<br>> <br>> sed -i 's/T\ \=\ 298.15/T\ \=\ 298.0/g' md*<br>> <br>> Do you have any suggestions what's wrong here?<br>> <br>> I'm not that familiar with C, but my suggestion would be an error with <br>> floating point arithmetic in line 2052 of gmx_bar.c<br>> <br>> if ( ( *temp != barsim->temp) && (*temp > 0) )<br>> <br>> where *temp and barsim->temp are compared. Maybe it has something to do <br>> with the input as long double (%lf) and statement "real *temp" in the <br>> function header?<br>> <br>> I appreciate any hints.<br>> <br>> Best regards<br>> Tom<br>> <br>> <br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br></div> </div></body>
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