AMBER Archive (2001)

Subject: Problem in GIBBS!

From: PRADIPTA Bandyopadhyay (pradipta_at_cgl.ucsf.edu)
Date: Thu Sep 20 2001 - 13:38:05 CDT

 Hi,

    I am trying to run GIBBS WITHOUT PME. However, the job crashes with
 the message 'floating point exception' when I use the default cutoff=9.0.
 If I use a smaller cutoff (6.0) it works. I increased the number of
 non-bonded pairs in the code. After putting several write statements I
 found the code is crashing inside the routine RESNBA in machinedep.f.
 I am enclosing the input file with this mail.
 Any help will be appreciated.

                          Pradipta

Attachment Converted: "c:\eudora\attach\gibbs_decoup2.in"