This is exactly the point - I get only three significant digits.
Although I performed the entire procedure in double-precision. The
convergence to 5E-4 DID occur in single-precision, I just thought it
wasn't good enough (the program recommends 1E-5 and when
double-precision works for me I got 1E-6 with the files you sent me).
I also wouldn't mind a clearer explanation of how you fixed bugzilla
168 (see my request at
http://www.gromacs.org/pipermail/gmx-users/2008-August/035543.html).
Which lines did you add, and which did you change to comments in
eigio.c ?
Thanks, and have a great week.
Inon.
Quoting "Ran Friedman" <[EMAIL PROTECTED]>:
Hi Inon,
Check the files after EM. How many significant digits do you have?
I
guess you wouldn't get a convergence to 5E-4 with single precision.
From
my experience it may be worth to run several cycles of EM, say CG
and
then L-BFGS to get better convergence.
Ran.
Inon Sharony wrote:
I now performed:
make distclean
./configure --disable-float
make
make install
make links
All executed without problems. Now I no longer have segmentation
faults (thanks David!), however the energy minimization still does
not
achieve 1E-05 kJ / mole nm convergence (only as good as ~5E-04 for
pentane). When I looked in the *.tpr file I saw that the
coordinates
are still given to three significant figures, meaning that the
last
two decimal places (fourth and fifth to the right of the decimal
point) are always zero. I understood from Ran that this means the
data
is still in single-precision. How could this be?
Can anyone please help me get proper, double-precision from my
simulations?
Thanks, and have a glorious week.
Inon.
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