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UCL-RITS / rcps-buildscripts

Scripts to automate package builds on RC Platforms
MIT License
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Install request: CASTEP 17.2.1 #129

Closed heatherkellyucl closed 6 years ago

heatherkellyucl commented 7 years ago

IN:02692251

There is a bug in 17.2.

Also requests higher level of optimisation as is currently compiled with 'intermediate' - change in Makefile.

ikirker commented 6 years ago

Currently trying to reset the password on our account -- having problems receiving the email, have contacted CCPForge support.

ikirker commented 6 years ago

Done, new account made and added to project on CPPForge.

fast build setting works fine on Grace and Thomas but fails tests on Legion (374/442 passed on Y-type node). Currently testing intermediate on Legion.

ikirker commented 6 years ago

intermediate on Legion Y-type node fails 1 test. Unfortunately CASTEP's testing methodology is extremely terse and doesn't keep logs of what it does, so I have no idea which test or what the failure is, ~and the only way of working it out seems to be to pore through 884 output files looking for numerical differences the test script found that exceeded its tolerances~.

EDIT: There is a way of seeing which tests fail, see below.

ikirker commented 6 years ago

So, I was trying to see if there was a way to make the test output more verbose (which there is, the Makefile passes -q for quiet by default), and the tests succeeded. So I built it from scratch in a fresh directory, and all the tests passed.

And then I rebuilt the whole thing again, including the MPI version, from scratch, and all the tests passed.

❓ ❓ ❓ :woman_shrugging:

ikirker commented 6 years ago

Installed.