Hi Nicola, I would be very happy to contribute to the development of the code....in fact I have a number of simple features implemented in my own version of espresso that others might find useful (e.g. the ability to perform s.c.f calculations in PWSCF in the presence of an arbitrary potential V(r) ) .
I hate asking for features, when I could just implement them myself if I was a member of the "developers club". There are actually quite a few people here in Berkeley that are using espresso (I persuaded many people to try it, and most people are sold on it once they've tried it), are developing methodology, and who could give back to the Espresso community if there was a means of doing so. Espresso is definitely the best written and most trustworthy code that I have encountered (and I think I've tried everything that is freely available) so an obvious danger with extending the list of developers is that it turns into a sprawling incomprehensible mess....like another freely available multi-featured code that I tried. ---------------- What bug did you find in CG ? I have been trying to use CG for a watery system with an organic solute on an Opteron cluster with Myrinet. It is *terribly* slow it takes about half an hour for one time step on 16 processors. This is a system with 205 atoms (550 or so electrons). I haven't had a chance to delve into the code to figure out the reason yet, but it might just be that I'm using crap libraries or am using crap parameters. If the bug could explain it, though, I'd appreciate the fix. On the other hand, if you have parameters that you have found to work well for water, that would be useful too as I could eliminate my parameters as a source of the problem. Last question : how are wavefunctions extrapolated between time steps in the CG implementation ? Is there a way to specify the order of extrapolation ? Sorry for the long email. Thanks, Paul -- ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo Dr. Paul Tangney Theory of Nanostructured Materials Facility The Molecular Foundry Lawrence Berkeley National Lab. E-mail: PTTangney at lbl.gov 1 Cyclotron Road, Bldg 66 Phone: (510) 642-2635 Berkeley, CA 94720 Fax : (510) 643-9345 ooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooooo
