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<div class="moz-cite-prefix">Yes, for this we would want to
introduce multiple different reals.<br>
<br>
Cheers,<br>
<br>
Berk<br>
<br>
On 02/25/2013 04:37 PM, Szilárd Páll wrote:<br>
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cite="mid:CANnYEw60ohq96yg9+9abS5Q0dmTQ_zW0o_LTeQj_SO72xP2X-Q@mail.gmail.com"
type="cite">
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<div dir="ltr"><span
style="font-family:arial,sans-serif;font-size:13px">One thing
to note is that we would like to have an additional mixed
precision scheme, hopefully in 5.0. The idea is that part of
the code, like force calculations, would run in single
precision with fixed precision accumulators/reduction and </span><span
style="font-family:arial,sans-serif;font-size:13px">double</span><span
style="font-family:arial,sans-serif;font-size:13px"> for
whatever it makes sense/is useful. Using real everywhere could
make achieving this quite difficult, right?</span><br>
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<div class="gmail_extra"><br clear="all">
<div>--<br>
Szilárd</div>
<br>
<br>
<div class="gmail_quote">On Mon, Feb 25, 2013 at 3:50 PM, Mark
Abraham <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:mark.j.abraham@gmail.com" target="_blank">mark.j.abraham@gmail.com</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">
I'm not aware of a need to change the way we implement this.
<div><br>
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<div>Berk and I have mooted the desirability of switching
our naming scheme to "double-" vs "mixed-precision" on the
grounds that aspects of the virial computation have been
in double precision for a long time. We may as well avoid
people leaping to the conclusion that "single-precision"
GROMACS must be dodgy because you need double precision
for some aspects of the algorithm.<span class="HOEnZb"><font
color="#888888"><br>
<br>
Mark</font></span></div>
<div class="HOEnZb">
<div class="h5">
<div><br>
<div class="gmail_quote">On Sun, Feb 24, 2013 at 10:09
PM, David van der Spoel <span dir="ltr"><<a
moz-do-not-send="true"
href="mailto:spoel@xray.bmc.uu.se"
target="_blank">spoel@xray.bmc.uu.se</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">Hi,<br>
<br>
did we decide on how to treat real variables in
C++?<br>
There is nothing stopping us from keeping the same<br>
<br>
#ifdef GMX_DOUBLE<br>
typedef double real;<br>
#else<br>
typedef float real;<br>
#endif<br>
<br>
that we have use for decades. Or is there reason
to change it?<br>
<br>
Cheers,<span><font color="#888888"><br>
-- <br>
David van der Spoel, Ph.D., Professor of
Biology<br>
Dept. of Cell & Molec. Biol., Uppsala
University.<br>
Box 596, 75124 Uppsala, Sweden. Phone: <a
moz-do-not-send="true"
href="tel:%2B46184714205"
value="+46184714205" target="_blank">+46184714205</a>.<br>
<a moz-do-not-send="true"
href="mailto:spoel@xray.bmc.uu.se"
target="_blank">spoel@xray.bmc.uu.se</a> <a
moz-do-not-send="true"
href="http://folding.bmc.uu.se"
target="_blank">http://folding.bmc.uu.se</a><br>
-- <br>
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