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<P><FONT SIZE=2>Dear Dr. Justin,<BR>
<BR>
I also followed your tutorial "Lysozyme in Water" on website.<BR>
However, on the energy miminization step, I cannot reproduce your results.<BR>
The minimization stopped at 61 steps. However, Sometimes it might stop at 760 steps.<BR>
I do not why gromacs cannot reproduce. A problem from compile?<BR>
<BR>
Regards<BR>
<BR>
Wu<BR>
<BR>
<BR>
-----Original Message-----<BR>
From: gmx-users-bounces@gromacs.org ´ú±í Justin A. Lemkul<BR>
Sent: 2010-3-19 (ÐÇÆÚÎå) 11:48<BR>
To: Discussion list for GROMACS users<BR>
Subject: Re: [gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2<BR>
<BR>
<BR>
<BR>
Wu Rongqin wrote:<BR>
> Dear all users,<BR>
><BR>
> I compiled the program likes this:<BR>
><BR>
> a, fftw3<BR>
> ./configure --enable-float make make install. All sounds ok<BR>
> b, gromacs4.0.5<BR>
> ./configure --with-fft=fftw3 make make install. All sound ok.<BR>
><BR>
<BR>
Why not install the latest version (4.0.7)? You'll get the latest bug fixes and<BR>
features, rather than using a distribution that is seven months old.<BR>
<BR>
> However when I copy gmxtest to the direcotry amd typed:<BR>
> make tests,<BR>
> the output is as following:<BR>
><BR>
> (if test -d "gmxtest"; then cd "gmxtest"; ./gmxtest.pl all; cd ..; \<BR>
> else echo "No gmxtest directory found. Please download and<BR>
> unpack it here.";\<BR>
> fi)<BR>
<BR>
As the message advises you, in order to do this you have to actually download<BR>
the gmxtest package:<BR>
<BR>
<A HREF="http://www.gromacs.org/index.php?title=Download_%26_Installation/Test-Set">http://www.gromacs.org/index.php?title=Download_%26_Installation/Test-Set</A><BR>
<BR>
But, be warned, that it is relatively useless. It does not rigorously test many<BR>
feature combinations, and the failures it reports can often be spurious.<BR>
<BR>
-Justin<BR>
<BR>
> All 16 simple tests PASSED<BR>
> FAILED. Check files in aminoacids<BR>
> FAILED. Check files in field<BR>
> FAILED. Check files in tip4p<BR>
> FAILED. Check files in tip4pflex<BR>
> FAILED. Check files in water<BR>
> 5 out of 14 complex tests FAILED<BR>
> FAILED. Check files in kernel020<BR>
> FAILED. Check files in kernel120<BR>
> FAILED. Check files in kernel121<BR>
> FAILED. Check files in kernel122<BR>
> FAILED. Check files in kernel123<BR>
> FAILED. Check files in kernel124<BR>
> FAILED. Check files in kernel220<BR>
> FAILED. Check files in kernel221<BR>
> FAILED. Check files in kernel222<BR>
> FAILED. Check files in kernel223<BR>
> FAILED. Check files in kernel224<BR>
> FAILED. Check files in kernel320<BR>
> FAILED. Check files in kernel321<BR>
> FAILED. Check files in kernel322<BR>
> FAILED. Check files in kernel323<BR>
> FAILED. Check files in kernel324<BR>
> 16 out of 63 kernel tests FAILED<BR>
> All 45 pdb2gmx tests PASSED<BR>
><BR>
><BR>
> Seems that my compilation failed? Please give some suggestions.<BR>
><BR>
> Also best configurations for my platform recommended from you are welcome<BR>
><BR>
> Best regards<BR>
><BR>
> R Q Wu<BR>
><BR>
<BR>
--<BR>
========================================<BR>
<BR>
Justin A. Lemkul<BR>
Ph.D. Candidate<BR>
ICTAS Doctoral Scholar<BR>
MILES-IGERT Trainee<BR>
Department of Biochemistry<BR>
Virginia Tech<BR>
Blacksburg, VA<BR>
jalemkul[at]vt.edu | (540) 231-9080<BR>
<A HREF="http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin">http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin</A><BR>
<BR>
========================================<BR>
--<BR>
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