[Dock-fans] Question about "Getting started with DOCK 3.7"

Trent E. Balius tbalius at aol.com
Mon Apr 7 08:54:59 PDT 2014





 Hi Weilin,

I have also experienced this difference, were my GPU version does not produce the "FORTRAN STOP" line.
I think that this is a compiler difference between PortlandGroup and GNU. 

One thing to consider is adding the line to the shell script dock.csh, if gnu version is used. 
Some of the analysis scripts use this line for verification that dock3.7 ran fine.

Take care,

Trent


======================================
Trent E. Balius, PhD
Shoichet Lab – Faculty of Pharmacy,
University of Toronto
Office Phone: (416) 946-7304
Cell Phone: (516) 381-0926
URL: http://docking.org/~tbalius
======================================

 

 

---- Original Message ----
From: Weilin Zhang <weilinzhang60 at pku.edu.cn>
To: 'Trent E. Balius' <tbalius at aol.com>; jir322 <jir322 at gmail.com>
Cc: dock-fans <dock-fans at docking.org>
Sent: Mon, Apr 7, 2014 11:35 am
Subject: 答复: 答复: [Dock-fans] Question about "Getting started with DOCK 3.7"



Hi, Trent:
 
I have been trying the DOCK 3.7 Beta version for a while. The test case is very nice to follow. 
 
One more question about the PGI version dock distributed:
 
There is always a line of “FORTRAN STOP” after ‘TASK ID: 1’ as the last line in the file stderr.
I have compiled a gnu version which does not complain this.
 
HOST: iodisk
DOCK: /home/wlzhang/code/dock37/docking/DOCK/bin/dock.csh
TASK ID: 1
FORTRAN STOP
 
HOST: iodisk
DOCK: /home/wlzhang/code/dock37/docking/DOCK/bin/dock.csh
TASK ID: 1
 
Actually the result files OUTDOCK are almost the same except for format differences. 
 
The  tails of both files look like:
end of file encountered
Date and Time: 20140403^@ 180903.9
elapsed time (sec):       94.6700  (hour):     0.0263
 
end of file encountered
Date and Time: 20140409^@ 224430.8
elapsed time (sec):      108.8315  (hour):     0.0302
 
It is indeed faster than the gnu version.
 
Because we do not have a PGI compiler, I have no idea whether “FORTRAN STOP” here is a normal compiler-based ending sign or something inconsist with our system.
 
Our linux is:
Linux iodisk 2.6.18-308.4.1.el5 #1 SMP Tue Apr 17 17:08:00 EDT 2012 x86_64 x86_64 x86_64 GNU/Linux
 
Thank you for your guidanceJ
 
Weilin
 










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