Hi Ross,
Some of the updated PIMD test cases are in the directory test/PIMD and
these are included in the Makefile. I'm going to put also there the
tests for PIMD/QMMM and PIMD/GB.
Francesco
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
