Dear amber users and developers,
I'm still using sander_classic and lately I've been trying
to increase the array size of CN1, CN2, ASOL, BSOL listed in parms.h, due
to
having a large number of NTTYPE (larger than default 60) in the system.
The forces and energies were calculated correctly if the executable
is not compiled for parallel tasks. However, when executables were
compiled with MPI libraries, all my outputs were wrong. (note that: if I
don't touch parms.h, everything works fine for sander_classic).
I read MPI codes line by line but still don't know what's going
on. But I may have a gut feeling that by increasing the array size under
my brutal force, I pretty much messed up the memory allocations. I was
wondering if someone can help me
identify this problem. Also, Hints on references regarding how
the memory allocations for amber were set up are greatly appreciated!
Thanks a bunch!! ._.
Sincerely,
Margaret S. Cheung
Biophysics Program
Physics Department 0319
University of California, San Diego
9500 Gilman Drive,
La Jolla, CA 92093-0319
http://www-physics.ucsd.edu/~cheung
Received on Fri Aug 02 2002 - 23:49:46 PDT
