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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
