[gmx-users] IRIX PROBLEMS
r.k.badhan at stud.man.ac.uk
Tue Dec 9 14:25:01 CET 2003
In reply to David response, thank you for replying and giving me
some clue to the problems!
If I am unable to run EM in parallel, how would I run this?
What I mean to ask, is that if I ran this on a single processor, and
then with the output used that to solvate/full MD sim. the software
would complain that the input files were made for a single node
when I request the simulation to run on multiple processors. How
would I overcome this?
Is there any way to transfer everything I do upto the point of the
final simulation from a single processor machine to the
supercomputer and run the program with say 8 or 16 processors?
Also, they have installed the double precision version, which I
believe is only required under certain circumstances, could this
cause any problems?
Many thanks to you all for your assistance.
School of Pharmacy and Pharmacetical Science
The University of Manchester
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