[gmx-users] compile problem on Centos X86_64 with gcc44 and fftw2

[Justin A. Lemkul]

Wu Rongqin wrote:
> Dear all users,
> 
> I compiled the program likes this:
> 
> a, fftw3
>   ./configure --enable-float make   make install. All sounds ok
> b, gromacs4.0.5
>   ./configure --with-fft=fftw3  make make install. All sound ok.
> 

Why not install the latest version (4.0.7)?  You'll get the latest bug fixes and 
features, rather than using a distribution that is seven months old.

> However when I copy gmxtest to the direcotry amd typed:
>   make tests,
> the output is as following:
> 
> (if test -d "gmxtest"; then cd "gmxtest"; ./gmxtest.pl all; cd ..; \
>         else echo "No gmxtest directory found. Please download and 
> unpack it here.";\
>         fi)

As the message advises you, in order to do this you have to actually download 
the gmxtest package:

http://www.gromacs.org/index.php?title=Download_%26_Installation/Test-Set

But, be warned, that it is relatively useless.  It does not rigorously test many 
feature combinations, and the failures it reports can often be spurious.

-Justin

> All 16 simple tests PASSED
> FAILED. Check files in aminoacids
> FAILED. Check files in field
> FAILED. Check files in tip4p
> FAILED. Check files in tip4pflex
> FAILED. Check files in water
> 5 out of 14 complex tests FAILED
> FAILED. Check files in kernel020
> FAILED. Check files in kernel120
> FAILED. Check files in kernel121
> FAILED. Check files in kernel122
> FAILED. Check files in kernel123
> FAILED. Check files in kernel124
> FAILED. Check files in kernel220
> FAILED. Check files in kernel221
> FAILED. Check files in kernel222
> FAILED. Check files in kernel223
> FAILED. Check files in kernel224
> FAILED. Check files in kernel320
> FAILED. Check files in kernel321
> FAILED. Check files in kernel322
> FAILED. Check files in kernel323
> FAILED. Check files in kernel324
> 16 out of 63 kernel tests FAILED
> All 45 pdb2gmx tests PASSED
> 
> 
> Seems that my compilation failed? Please give some suggestions.
> 
> Also best configurations for my platform recommended from you are welcome
> 
> Best regards
> 
> R Q Wu
> 

-- 
========================================

Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin

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