Previous Thread
Next Thread
Print Thread
selecting CHARMM size with configure script
#37690 11/08/19 12:14 PM
Joined: Oct 2007
Posts: 24
M
Forum Member
OP Offline
Forum Member
M
Joined: Oct 2007
Posts: 24
Hello everybody,

I got the free charmm version which I want to use for setup of MD simulations. I can compile it and it tells me the "Maximum number of ATOMS:" is 360720. So I guess the default charmm size is xxlarge.

However I want to potentially setup larger systems...so I would like to compile a huge version. I tried several things but I just don't know how to setup the charmm size with the configure script and I couldn't find any documentation. Can anybody please tell me how to do this?

Thanks and best regards,

Alexander

Re: selecting CHARMM size with configure script
Melbourne #37691 11/08/19 12:37 PM
Joined: Oct 2007
Posts: 24
M
Forum Member
OP Offline
Forum Member
M
Joined: Oct 2007
Posts: 24
So I wrote this post after searching forever...and decided to search one more time after writing the post and promptly found the answer: you don't need to set it during compiling anymore (that is why I didn't find it). The possible number of atoms can now be changed at run-time by using the command (here for 500000 atoms):

dimension chsize 500000

Hope this helps somebody else...

Alexander


Moderated by  lennart, rmv 

Link Copied to Clipboard
Powered by UBB.threads™ PHP Forum Software 7.7.4
(Release build 20200307)
Responsive Width:

PHP: 5.6.33-0+deb8u1 Page Time: 0.010s Queries: 18 (0.005s) Memory: 0.8927 MB (Peak: 0.9578 MB) Data Comp: Off Server Time: 2020-08-14 10:47:09 UTC
Valid HTML 5 and Valid CSS