A survey of codes and algorithms used in NERSC material science allocations

We have carried out a survey of codes and algorithms used on NERSC computers within the science category of material science. This is part of the effort to track the usage of different algorithms in NERSC community. This survey is based on the data provided in the ERCAP application of FY06. To figure out the usage of each code in one account, we have multiplied the total high performance computer (HPC) time allocation (MPP hours) of this account with the percentage usage of this code as estimated by the users in the ERCAP application. This is not the actual usage time, but should be a good estimation of it, and it represents the intention of the users. In a few cases (~5) where the estimated usages are not provided, rough values are used based on the numbers in similar projects and the author’s experience in the related field. Different groups might have used slightly different names for a same code. This has been corrected manually by the author. The statistics is done based on the original allocation. The additional allocation after Bassi is online has roughly doubled the total allocation.