Lack of reproducibility with 5.04 even when run on one thread, same machine, etc.
Command run with is:
$MDRUN -nt 1 -s runone.save2.tpr -reprod -deffnm runone -cpt 1000 -dhdl runone.dhdl.xvg
Crash sometimes occurs after 980 steps, but sometimes after 3000 steps, sometimes later, once after 740 steps, once went to 5000 steps w/o crashing
Haven't tested double precision yet; this was in single precision.
Fix reproducibility bug in fft5d
fft5d has been accessing FFTW directly instead of using the
Gromacs FFT interface, and while doing so the estimate flag was
not correctly set for reproducible runs. For now we have just
fixed it, but this FFTW-specific code should be removed from fft5d,
or we will likely see more fft bugs due to duplicated code paths.