heatherkellyucl

Ticket now IN:06149543.

I would use `compilers/intel/2022.2` and not 2020 for anything (because of newer gcc underneath).

Initial test build going.

Built in my space, now need to test on A100s.

Got the regression tests from https://ftp.gromacs.org/regressiontests/regressiontests-2021.5.tar.gz https://manual.gromacs.org/current/install-guide/index.html#testing-gromacs-for-correctness Can get the regression tests as part of the build, but we probably want to have them be separate steps so we can...

Regression tests: helps if we tell it the right suffix... `./gmxtest.pl -suffix _cuda all`

Had quite a few failures: ``` 29 out of 83 complex tests FAILED 6 out of 14 freeenergy tests FAILED All 12 rotation tests PASSED Essential dynamics tests FAILED with...

Apparently that is the wrong way and it uses nt for that ``` ./gmxtest.pl -nt $NSLOTS -suffix _cuda all ```

``` All 89 complex tests PASSED All 20 freeenergy tests PASSED All 12 rotation tests PASSED All 0 extra tests PASSED All 7 essential dynamics tests PASSED ``` Woo!

That isn't exactly an efficient way of running it since it massively oversubscribed the CPUs (and thought it had all 36 in the first place), but anyway... ``` Using 8...