From NWChem
Viewed 190 times, With a total of 1 Posts
|
|
|
Just Got Here
Threads 1
Posts 1
|
|
| 8:25:13 AM PDT - Wed, Apr 11th 2012 |
|
I have installed the latest version of ECCE and I find that parallel.x which is associated with NWChem 6.1 is not present. I have also down loaded NWChem and compiled it from the source code and it runs fine using parallel.x nwchem somefile.nw with the usual nwchem.p file in the same directory as somefile.nw.
I have tried to copy all of the *.x files from nwchem 6.1 to the ECCE ~/nwchem/bin directory and no improvement is seen. Any suggestions?
The only solution I see is to point ECCE to the separate nwchem 6.1 install compiled from sources.
Also does this new version of ECCE include polyrate?
Thanks
Gary
|
|
|
|
|
|
Gets Around
Threads 1
Posts 49
|
|
| 12:27:58 PM PDT - Wed, Apr 11th 2012 |
|
You are correct there is no "parallel.x" in the NWChem distribution built with ECCE. I documented how I built NWChem 6.1 at the bottom of the build/build_details.doc file in the source code distribution of ECCE (the "build" directory isn't part of the binary ECCE distributions) if you want to see what I did (defaulted everything I could basically to get a simple TCMSG build using gfortran).
Definitely the easiest path is to register your separate NWChem 6.1 install with ECCE. That's basically how we intend people to use NWChem with ECCE anyway except for really basic "test drive" purposes. There are a couple ways to invoke the GUI to register compute resources. If you installed ECCE yourself, enter "ecce -admin" instead of "ecce" and it will bring up the Machine Registration GUI and the compute resource will be registered for everyone who uses this ECCE install (registration files go in $ECCE_HOME/siteconfig). The other way is to select "Register Machines..." from menus in either the Launcher or Machine Browser application. This puts the registration files in your own ~/.ECCE preferences directory and therefore it's only visible to you. For a simple workstation registration (i.e. no batch queue scheduler) you can do it either way. When a batch queue scheduler is used then you must do it at the "site" level using "ecce -admin".
All the details for registering compute resources in ECCE including by directly editing the required files instead of using the GUI can be found at http://ecce.pnl.gov/docs/2864B-server_reg.pdf. Since registering a machine that requires a batch scheduler can be quite complex given the nature of supercomputers and large clusters, I'd recommend looking at that document before attempting to do it. For a simple workstation it hopefully isn't needed.
Regards,
Gary Black
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
