Bug with 1D domain decomposition and fully triclinic boxes
The fix for redmine issue #1631 for 1D domain decomposition along y broke the case for 1D DD (along x) with the second box vector x-component non-zero, or equivalently, the angle between vector 1 and 2 not 90 degrees. This was not detected right away, since the standard rhombic dodecahedron unit-cell in Gromacs has a 90 degree angle. This issue will cause obvious errors, unless the angle is very close, but not equal to, to 90 degrees.
To test for this we need to add a regression test case with all off-diagonal box elements non-zero.
To test for the issue of #1631 we can simply call on of the current dodecahedron test systems with -dd 1 ? 1.
Add test cases to show bugs are fixed
- octahedron adds a fully trilinic test case
- dd121 adds a test case that will default to more
ranks in a direction other than X (here, Y)
The reference data is generated with a "last known good" patch from
release-5-0 from before the fix for #1631 was introduced, not that it
really matters. The reference build is unaffected by any of the bugs,
because it runs single-core.