<div>Looks like they are going to give me a fee waiver for Amber, plus I'm optimistic since they are telling me they are moving towards a license that will allow grid computing project such as mine. </div>
<div> </div>
<div>I also got to chating with Gromacs folk and they tell me there is a a GPL mopack version which would allow me to try some of the analysis I'm proposing.</div>
<div> </div>
<div>I may be superfically looking at a bunch of these chemistry packages for now. When I feel confident about one, I'll get more meticulous about all the examples as you point out. For now I am try to at least stumble around.
</div>
<div> </div>
<div>Jack<br><br> </div>
<div><span class="gmail_quote">On 1/13/08, <b class="gmail_sendername">Jack Shultz</b> <<a href="mailto:jackyg...@gmail.com">jackyg...@gmail.com</a>> wrote:</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">
<div>Thank you Axel,</div>
<div> </div>
<div>Actually it is a necessary complication to implement on windows. I have to answer two questions immediately: </div>
<div>1) Whether this is an appropriate application for modeling reactions</div>
<div>2) Whether it is feasible to integrate into my DC project. Like it or not, windows computers are the dominant platform<br> </div>
<div>If I don't have answers to these two questions, I may regret spending lots of time understanding how it works and designing my own simulation.</div><span class="sg">
<div><br>Jack</div></span>
<div><span class="e" id="q_117748704b2ba009_2">
<div> </div>
<div><span class="gmail_quote">On 1/13/08, <b class="gmail_sendername">Axel</b> <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:akoh...@gmail.com" target="_blank">akoh...@gmail.com</a>> wrote:
</span>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid"><br><br><br>On Jan 13, 5:07 am, "Jack Shultz" <<a onclick="return top.js.OpenExtLink(window,event,this)" href="mailto:jackyg...@gmail.com" target="_blank">
jackyg...@gmail.com </a>> wrote:<br>> Hello,<br>><br>> I am attempting to port the cygwin platform to windows command line. I've<br>> done this with several other scientific apps by including the necessary
<br>> cygwin DLLs in the directory of the binary. But I get this error with CP2k. <br>> I've also tried changing the stack size<br><br>jack,<br><br>this looks like an error in the input (or a problem with the input
<br>parser).<br>what is the input file?<br><br>i also suspect that there is nobody around here with significant <br>experience (or interest) to debug cp2k on windows machines<br>(it is _so_ much easier to run on linux). cp2k is rather demanding
<br>in terms of standards compliance and correctness of the compilers,<br>libraries and input, that i'd strongly suggest to first try to get <br>started<br>with a linux machine (or virtual machine) and have one of those always
<br>ready to cross check. i generally compile/test on two different<br>platforms<br>and with two different compilers, to make sure that when i suspect a <br>bug in cp2k, that is is not a bug in the compiler or library that is
<br>being<br>exposed by cp2k. this has happened to me and others quite often.<br><br>trying this on windows is simply adding unnecessary complications, <br>IMO.<br><br>cheers,<br> axel.<br>><br>> C:\Program Files\Microsoft Visual Studio 8\VC\bin>editbin /STACK:33554432
<br>> cp2k.s<br>> opt<br>> Microsoft (R) COFF/PE Editor Version 8.00.50727.42<br>> Copyright (C) Microsoft Corporation. All rights reserved. <br>><br>> Run time error:<br>><br>> ===== Routine Calling Stack =====
<br>><br>> 5 coordinate_control<br>> 4 topology_control<br>> 3 fist_init<br>> 2 fist_create_force_env <br>> 1 CP2K<br>> CP2K| Abnormal program termination, stopped by process number 0
<br>> 370 [sig] cp2k.sopt 288 open_stackdumpfile: Dumping stack trace to<br>> cp2k.sopt<br>> .stackdump<br>> <br>> C:\cygwin\usr\src\cp2k\exe\Cygwin-i686-g95><br><br><br></blockquote></div><br></span></div></blockquote></div><br>