Dear Amber users,
I have a doubt about ntpr option and GPU (and maybe CPU). I usually run
my simulations with ntpr =1000. But we have been trying with different
values (1, 500, 1000 and 10000). The system is running on Amber 12, GPU
c2070, cuda 4.0.
We observed that not difference in energy values between ntpr = 1000
and 10000, but they change with ntpr = 1 and 500 (between them and with
the other values). I would like to know if it is caused because the
frequency in writing the energies what provoke the changes in them
(proportional to the frequency). I think I read something about that
while energies are been printed, leap-frog algorithm continues with the
calculation of the coordinates, what would change dt.
Thanks
Fernando
--
==============================================
Fernando Martín García
Molecular Modelling Group - Lab 312.1
Molecular Biology Center "Severo Ochoa"
C/ NICOLáS CABRERA, 1.
UAM University. Cantoblanco, 28049 Madrid. Spain.
TEL: (+34) 91-196-4662 FAX: (+34) 91-196-4420
Web: http://fertoledo.wordpress.com/
==============================================
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Received on Fri Nov 23 2012 - 03:30:02 PST
