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. _______________________________________________ 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
