<div dir="ltr">Just addin my drop here:<br><br>Just did the same, both single and double precision, not parallel anyway.<br><br>What I get is the following:<br><br><b>aurora down/gmxtest 41%</b> ./gmxtest.pl all<br>All 16 simple tests PASSED<br>
FAILED. Check files in dec+water<br>1 out of 14 complex tests FAILED<br>All 63 kernel tests PASSED<br>All 45 pdb2gmx tests PASSED<br>User:54.947s Sys:13.548s Elap:1:18.66 CPU util:87.0% Memory:0k<br><b>aurora down/gmxtest 42%</b> ./gmxtest.pl -double all<br>
All 16 simple tests PASSED<br>All 14 complex tests PASSED<br>All 63 kernel tests PASSED<br>All 45 pdb2gmx tests PASSED<br>User:62.427s Sys:15.112s Elap:1:25.65 CPU util:90.5% Memory:0k<br><b>aurora down/gmxtest 43%</b> gcc -v<br>
Using built-in specs.<br>Target: x86_64-suse-linux<b><br>.<br>.<br>.</b><br>gcc version<b> 4.3.1 20080507</b> (prerelease) [gcc-4_3-branch revision 135036] (SUSE Linux)<br><b>.<br>.<br>.</b><br><b>aurora down/gmxtest 55%</b> more ./complex/dec+water/checkpot.out<br>
:-) G R O M A C S (-:<br><b>.<br>.<br>.</b><br>There are 5 terms to compare in the energy files<br><br>LJ (SR) step 34: -0.21167, step 34: -0.230957<br><br>Files read succesfully<br>
<br>Again, it looks like the same "error" that appears in the wiki... except that the wiki mentions two error lines in there <font size="2">instead of one. Also, the wiki mentions the line differently:<br><br></font><pre>
<font size="2">LJ (SR) step 34: -0.176025, step 34: -0.21167</font><br></pre>Which, on its turn, seems quite odd. I thought the first number was the standard one, has it changed between 3.3.2 and 3.3.3 gmxtest' beds? And can it be that the original problems with gcc4 has vanished with the newer versions of it?<br>
<br>Thanks a lot, and hope it also helps.<br><br>Jones<br><br><div class="gmail_quote">On Thu, Aug 7, 2008 at 6:31 AM, David van der Spoel <span dir="ltr"><<a href="mailto:spoel@xray.bmc.uu.se">spoel@xray.bmc.uu.se</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><div class="Ih2E3d"><a href="mailto:chris.neale@utoronto.ca" target="_blank">chris.neale@utoronto.ca</a> wrote:<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
Hello,<br>
<br>
I am trying to track down the exact nature of the gcc-4.1.x / gromacs bug. I have a system on which we were forced to reinstall gromacs (3.3.1 and 3.3.3) about 2 weeks ago and I didn't realize that the default gcc was bumped to <a href="http://4.1.2." target="_blank">4.1.2.</a><br>
<br>
I am interested because ideally we won't need to throw out the last two weeks of simulation.<br>
<br>
The installation went fine and I have just run the tests in serial single precision, which all passed (except dec+water, although that was as indicated to be actually ok on the wiki... LJ (SR) step 34: -0.21167, step 34: -0.147217)<br>
<br>
</blockquote></div>
That sounds good, but I'm not sure if it is enough.<div class="Ih2E3d"><br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
I searched the archives, but a simple search for gcc is overwhelming and I couldn't find anything specific. I did find some references to the bugzilla (without links), but even when I search for gcc on bugzilla I get Zarro Boogs found.<br>
</blockquote></div>
Did you select "Closed bugs" as well?<br>
<br>
It would indeed be great if we could do more exhaustive tests at compile time...<div class="Ih2E3d"><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
<br>
Thanks,<br>
Chris.<br>
<br>
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