Running times for NWCHEM Calculations

Just Got Here

5:25:01 AM PST - Thu, Feb 27th 2014
Hello! I want to ask people who have used prior to me the NWCHEM and ECCE, how much is a calculation going to run. For example i want to run UO2(uranium dioxide) single crystal optimization, and then perform MD simulation using Car-Parinello. I have an AMD FX-8350 (8core) with 32GB RAM and 2GB VRAM AMD HD 6670 machine. its going to finish the optimization in 1 week if i use plane wave instead of normal DFT for optimization? And if go for Plutonium Dioxide its going to increase the calculation time? Thank You! very much for your support. Best Wishes! Cipy

Gets Around

2:28:24 AM PST - Tue, Mar 4th 2014
Run times are unrelated to ECCE -- ecce prepares input files only, but does not process them. It's also very, very difficult to estimate run times, in particular on other people's hardware. It will also depend on compile options and math libraries, starting geometries etc. Either way, this question belongs in the nwchem section of the forum, but is practically impossible to give a reasonable answer to.