Re: amber-developers: State of PIMD / NEB test cases.

From: Kim F. Wong <>
Date: Fri, 27 Apr 2007 22:54:53 -0600


I believe Francesco and Wei are taking care of the PIMD; I am not sure
about the NEB. Those bypassed tests with #KFW are my doing ... which
should only affect the EVB/PIMD tests because I am redoing the code and
performing new tests; I will update the EVB/PIMD tests when the dust


Ross Walker wrote:
> Hi Kim and Wei...,
> I still have a number of issues with the NEB and PIMD test cases. The test
> directory makefile is completely littered with commented out test cases,
> with no annotations as to why they are commented out. In addition there are
> tons of old test case directories lying around still full of seemingly
> active test case files but ones that are no longer run e.g.:
> qmmm2/neb_gb
> qmmm2/neb_pureQM_PM3
> qmmm2/pimd_gb
> qmmm2/pimd_pme
> pimd_gb
> pimd_helium
> pimd_ntp
> etc etc....
> Could you please clean up the test directory and the Makefile so that it is
> obvious what test cases are active. Also as far as I can tell a large number
> of older test cases have been commented out but not replaced with new test
> cases such that the tests are no longer all inclusive - this is extremely
> dangerous and makes continued development of the sander code very difficult.
> For example - there no longer seems to be any QMMM PIMD test cases. There
> are no active NEB test cases with or without QMMM. There do not appear to be
> any tests of pimd with GB
> Etc. Etc...
> Could one of you please take a look at all the test cases and delete / clean
> things up and make sure the test cases are inclusive.
> I am currently checking that the new NEB implementation gets the correct
> results but I don't want to have to repeat this everytime someone makes a
> change to the code and I don't want to go through and start deleting /
> cleaning up the test directory myself / adding new potentially duplicated
> test cases without you going through and auditing it first of all.
> All the best
> Ross
> /\
> \/
> |\oss Walker
> | HPC Consultant and Staff Scientist |
> | San Diego Supercomputer Center |
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Received on Sun Apr 29 2007 - 06:07:44 PDT
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