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.
Quoting "David Osguthorpe" <[EMAIL PROTECTED]>:
Could it be that this, second, compilation might have caused
some
problems -- I had GROMACS compiled in single-precision, and it
worked
fine -- could compiling in double-precision after the initial
single-precision overrun some files? I'm not sure anymore...
from experience if you recompile in a directory from a previous
GROMACS
single precision make you need to do make distclean before
switching
to double
- otherwise you do get random problems such as segfaults/infinite
forces
David
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before
posting!
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
--
Inon Sharony
×× ×× ×©×¨×× ×
+972(3)6407634
atto.TAU.ac.IL/~inonshar
Please consider your environmental responsibility before printing
this e-mail.
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
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
