Re: amber-developers: Binary trajectory files

From: John Mongan <jmongan.mccammon.ucsd.edu>
Date: Thu, 3 Nov 2005 23:58:41 -0700

> Well, yes it does (break)....
>
> On windows/cygwin, I get
>
> gcc -c -m32 -O2 -I. -DNDEBUG -DpgiFortran ncx.c
> ncx.c:1119:2: #error "ix_float implementation"
> ncx.c:1542:2: #error "ix_double implementation"
>
> when compiling netcdf.

Sorry about that -- didn't have that configuration available to test.

> This doesn't look very hard -- let me know if you want me to make a stab
at
> it, or whether you can do it.

This is probably a good idea. If you don't mind giving it a go, I'd
appreciate it. It may be easier to make stubs for the routines in
bintraj than for the routines in netcdf, as there are fewer of them and
the argument lists are simpler, but whatever way you think is best is
fine.

>
> [Minor point: I don't think you can assume that module files are always
called
> "foo.mod". So, the dependence on netcdf.mod in src/sander/Makefile
probably
> needs some tweaking to make it really portable. This is another reason
that
> we should anticipate that some platforms won't immediately be able to
support
> netcdf, and so there should be an option to skip it...]

OK. I was a little lost on how the libary dependencies work in the
Makefile.

> But, generally, it looks very promising!

Thanks!

John
Received on Wed Apr 05 2006 - 23:49:51 PDT
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