Fix bug it GPU halo exchange initialization for continuation runs
authorAlan Gray <alangray3@gmail.com>
Sun, 23 Aug 2020 13:05:51 +0000 (06:05 -0700)
committerAlan Gray <alangray3@gmail.com>
Thu, 3 Sep 2020 10:02:28 +0000 (10:02 +0000)
commit7c9da4e353587230cd9f20c97e7e3b85b9d5c3f7
tree1dc4e2f0568eb5aa93c384b74ede7614d4b6439d
parent93fcbcf9f63a5f56b81fc443e0874f8e5e1caa34
Fix bug it GPU halo exchange initialization for continuation runs

Fixes a bug introduced in fdf8c9064e2289bb01b1536a06f83755450caee8
where, due to the presence of !(bFirstStep && ir->bContinuation) in
the if statement predicate of the block in which the init call was
located. In the case of continuation runs the halo exchange would not
be initialized until the second search step, causing the code to
crash. This change moves the init call to a separate block with the
correct logic in the if statement.
src/gromacs/mdrun/md.cpp