From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Nov 29 2011 - 00:44:10 CST
I am referring to the recent interesting thread CPU-GPU vs CPU with
NAMD. A far as personal (or anyway small) installations are concerned,
the choice should also take into consideration how long it will take
to implement energy calculation with GPU, and if CPU-GPU will then
allow all types of calculations allowed by CPU-based machines.
The answer should not be that any NAMD user has to develop the
application he is interested in, or pay for that. Such a (recurring)
answer forgets how much time is required to stay aware, for example,
as a chemist dealing with biology. On the other hand, the inventor of
GNU or free-to-use-for-noncommercial-purposes software is paid back in
visibility (citations/year) much more than those using his software
are.
Thanks for predicting a possible date for that transition. It is known
that software for QM calculations is being developed (for example
GAUSSIAN-NVIDIA). I know that these are commercial enterprises, but
all us help (the little anyone can) NAMD-VMD getting public funds.
francesco pietra
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