Subject: MOLDY error message

From: Didier MATHIEU <[email-masked]>
Date: Thu, 26 Mar 1998 15:39:37 +0000

Dear CCLers,

We are beginning some molecular dynamics simulations of organic liquids
with the MOLDY program.
Unfortunately, an error is frequently encountered :

>  Too many sites (14) for neighbour list arrays (13 slots).
>  Increase NMULT in "force.c".

We get this message with NMULT=3, while attempting preliminary
simulations with small numbers of molecules (10-64). Therefore the
system may not be inhomogeneous ?
Apparently, changing the size of subcells does not help.
In fact, according to me, there could be an static array (size 26 ?) of
pointers, each pointer being the root of the linked list of neighbour in
each of the 26 neighbouring subcells. I suppose the linked list is
allocated dynamically. In that case, I really cannot understand what
happens... What are the 13 slots mentionned in the error message ?

Best regards
-- 
Didier MATHIEU
CEA - Le Ripault, BP 16
37260 Monts (France)
Tel. 33(0)2.47.34.41.85