On Tue, Jan 3, 2012 at 12:18 PM, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: >> _grad1 for each step taken. After the linesearch, this call to memcpy >> overwrites the gradient at the current step (_grad1) with the initial >> gradient (_gradientPtr). … Perhaps the memcpy args should be reversed? > > D'oh. Yes, that's a clear bug from copy/paste. The args should be reversed.
Thanks for confirming -- I'll make the change. >> I'm trying to track down a bug somewhere in the forcefields that is >> causing this to happen: > > Well, let's start with using new gradients. Still shows the early convergence with the memcpy bug fixed. I'll keep diggin' ;-) Dave ------------------------------------------------------------------------------ Write once. Port to many. Get the SDK and tools to simplify cross-platform app development. Create new or port existing apps to sell to consumers worldwide. Explore the Intel AppUpSM program developer opportunity. appdeveloper.intel.com/join http://p.sf.net/sfu/intel-appdev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
