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huangj3 created page: ab initio molecular dynamics benchmarking authored by Doak, Peter W.'s avatar Doak, Peter W.
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...@@ -50,4 +50,6 @@ git clone git@code.ornl.gov:CNMS/CNMS_Computing_Resources.git ...@@ -50,4 +50,6 @@ git clone git@code.ornl.gov:CNMS/CNMS_Computing_Resources.git
Instructions for codes: Instructions for codes:
Please read these, you can waste a great deal of resources if you do not understand how to run even familiar codes optimally in this hardware environment. Please read these, you can waste a great deal of resources if you do not understand how to run even familiar codes optimally in this hardware environment.
[VASP](VASP) -- Be Careful with this one. [VASP](VASP) -- Be Careful with this one: The vanilla optimized version can experience matrix issues. If you have them try the 5.4.1.2 build or the debug build. This is a known issue with high optimizations and the intel compiler.
[ABINIT](ABINIT) -- New build use caution
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