[gmx-users] short range nonbondeds = 0 in power4

[David van der Spoel]

Atte Sillanpää wrote:
> Hi,
> 
> I've run into a mysterious problem. The versions 3.3. and 3.3.1 compile 
> and execute, but the short range coulomb and LJ energies come out as 
> zero when using the mpi-version. Serial code works ok (mpi version gives 
> zero if run using just one cpu). No errors, no warnings.
> 
> I've tried using both fftw 2.1.5 and 3.0.1, tried dropping the 
> optimization level to -O1, -qstrict, --disable-ppc-altivec, ...
> 
> The config options were (e.g.) as follows:
> 
> setenv CPPFLAGS -I/v/aix52_rs/appl/math/fftw/fftw-3.0.1_32/include
> setenv LDFLAGS -L/v/aix52_rs/appl/math/fftw/fftw-3.0.1_32/lib
> setenv MPICC mpcc_r
> ./configure --prefix=/wrk/gmx --program-suffix="_mpi" --enable-mpi 
> --disable-nice --enable-threads -with-fft=fftw3
> 
>> From the beginning of the config.log:
> 
> hostname = p690m
> uname -m = 00105CDA4C00
> uname -r = 2
> uname -s = AIX
> uname -v = 5
> 
> /usr/bin/uname -p = powerpc
> /bin/uname -X     = unknown
> 
> /bin/arch              = unknown
> /usr/bin/arch -k       = unknown
> /usr/convex/getsysinfo = unknown
> hostinfo               = unknown
> /bin/machine           = unknown
> /usr/bin/oslevel       = 5.2.0.0
> /bin/universe          = unknown
> 
> We don't get the kind of errors described earlier for power4 on the 
> list. I actually managed to make a working mdrun_mpi from 3.3 last year 
> using the same options, but after poe/ppe/... update on the power4 
> machine I get this odd behaviour also on the 3.3 version. Any ideas? 
> What to tweak, where to look?
> 
> Cheers,
> 
> Atte
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se
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