Subject: DelphiLinux Segmentation Fault

From: "Thomas Steinbrecher" <[email-masked]>
Date: Thu, 20 Mar 2003 13:24:48 +0100

Dear CCLers,

I try to calculate the electrostatic contribution to the
solvation energy of a protein-ligand-complex with the
Delphi program (Version 4, release 1.1 for Linux-OS) as
part of a MM-PBSA-calculation with the AMBER package. 
My complex consists of ~4000 atoms.

When I increase the SCALE parameter in the Delphi input to
4 per A (default is 2) to get a higher grid resolution, the
program fails with the (not very informative) message:

"Segmentation fault". (It runs fine with SCALE=2 or 3)

My delphi input file is:

-----
bndcon=4
scale=4
exdi=80.0
indi=1.0
linit=1000
perfil=80.0
in(crg,file="./amber94_delphi.crg")
in(siz,file="./parse_delphi.siz")
in(pdb)
energy(s)
-----

Is it possible that my system is to big for such a fine
grid resolution?
Has anyone seen the same Delphi failure and/or possible
clues/solutions?

Thank you in advance for any comments,

Thomas Steinbrecher