heatherkellyucl

LAMMPS test build succeeded with Eigen 3.3.9! Do a central install of that, use the module. - [x] Eigen buildscript - [x] Young - [x] Kathleen - [x] Myriad -...

LAMMPS installs, basic: - [x] buildscript - [x] Young - [x] Kathleen - [x] Myriad - [x] Thomas - [x] modulefile

LAMMPS installs, INTEL - [x] buildscript - [x] Young - [x] Kathleen - [x] Myriad - [x] Thomas - [x] modulefile LAMMPS installs, GPU - [x] buildscript - [x] Myriad...

INTEL test build is going.

The basic installs and INTEL test build got interrupted on Friday evening (couldn't reach download.lammps.org). Rerunning.

LAMMPS INTEL tests: ``` 84% tests passed, 76 tests failed out of 482 10 - AtomStyles (Failed) 87 - MolPairStyle:coul_diel (Failed) 95 - MolPairStyle:coul_shield (Failed) 118 - MolPairStyle:lj_charmm_coul_long_soft (Failed) 119...

The LAMMPS unit tests aren't designed to be acceptance tests, so it is a bit tricky... 10/482 AtomStyles itself ran 15 tests and one failed (with notable differences but we...

EasyBuild's sanity check again was ``` # run short test case to make sure installation doesn't produce blatently incorrect results; # this catches a problem where having the USER-INTEL package...

Unfortunately that sanity check requires us to have a version of mpi4py for this version of python, plus yaff... (Actual test is https://raw.githubusercontent.com/easybuilders/easybuild-easyconfigs/develop/easybuild/easyconfigs/l/LAMMPS/lammps_vs_yaff_test_single_point_energy.py).

In comparison, the Intel-but-not-using-INTEL install still has some fails but fewer: ``` 89% tests passed, 53 tests failed out of 482 Total Test time (real) = 578.19 sec The following...