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
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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