From owner-chemistry@ccl.net Sun Nov 19 08:19:00 2017
From: "shakti ray ssray00],[gmail.com" <owner-chemistry%a%server.ccl.net>
To: CCL
Subject: CCL: queries regarding admp-md simulation
Message-Id: <-53068-171119081650-17396-V61husxkRmr2WU+S+BTKFg%a%server.ccl.net>
X-Original-From: "shakti  ray" <ssray00:_:gmail.com>
Date: Sun, 19 Nov 2017 08:16:49 -0500


Sent to CCL by: "shakti  ray" [ssray00===gmail.com]
Dear All
Hope you are fine. I am Shakti Shankar Ray , a grad student at IIT 
(ISM).Dhanbad,Jharkhand, India. I have been studying DFT and 
quintessentially involved in hydrogen storage. I am testing ADMP-MD 
simulation for C,B,Al (up to 20 atoms) with 10 hydrogen molecule.I have a 
cluster of 4 Nodes (64 processor). But i am unable to run ADMP even for 100 
fs as the job get terminated running for some time(20 cycle) giving a error 
message "GEWDen is stupid about Cholesky+NBsUse<NBasis., failed to open 
excel file" .Is there any way or efficient keywords to run ADMP for the 
described molecule for at least 1000 fs in my cluster.

I have used the keywords
B3LYP/6-311++G(d,p) ADMP=(MaxPoints=300,FullSCF) Geom=Crowd 
Integral=Ultrafine Iop(1/82=300)
The job get terminated after 20 cycle.Is there any efficient keywords for 
this.
Plz give me a solution
Thnk u