Quoting "Ran Friedman" <[EMAIL PROTECTED]>:
Inon Sharony wrote:
Dear Ran,
I'm still unsure of why I sometimes can get double-precision
output
and sometimes not. I can't find what I'm doing differently in each
case, however I now know what to look for in order to be sure that
I'm
getting what I need. Obviously, the need for double-precision
stems
only from the need to minimize the structure well before
calculating
the Hessian. When I get a maximal force of more than 1E-6 I will
get
some negative eigenvalues (which the program sets as zero) and
some
other eigenvalues which are nearly zero. In all, there are six
such
eigenmodes which I disregard as rigid-body degrees of freedom (3
translational and 3 rotational). The next modes have larger
positive
eigenvalues.
If the info in the .gro file is in single precision, the values in
the
.tpr will be with 3 significant digits and then zeros. Sorry if I
wasn't
clear about this.
How do I get a *.gro file in double-precision, then? The
configurations given by the PRODRG server are in 0.000 format, and
still I've at least once managed to get double-precision calculations
out of them (right now I'm working on a file for a Pentane molecule,
originally downloaded from PRODRG, but everything's in
double-precision). I have to be doing something wrong, if I get
single-precision some of the time and double-precision other times...
As for the fix in eigio.c: I made lines 110-112 into COMMENTS
(they
were not comments in the original file in the source). I
recompiled
the entire program (didn't know at the time that I can "make" only
one
function). Now the g_anaeig_d works fine (as best as I can tell).
Oops. I had the lines already commented, probably because I
corrected
this on my machine some months ago.
Ran.
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Inon Sharony
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