New kernel for XL-BOMD and fix bug in response_orig #216
Conversation
ares201005
requested review from
cnegre,
nicolasbock and
suemni
as code owners
src/prg_response_mod.F90
Outdated
|
|
||
| kB = 8.61739e-5 ! (eV/K) | ||
|
|
||
| ALLOCATE(FOCC(HDIM)) |
There was a problem hiding this comment.
Please convert Fortran keywords to lower case, i.e.
| ALLOCATE(FOCC(HDIM)) | |
| allocate(FOCC(HDIM)) |
There was a problem hiding this comment.
Ok, thanks. Just found there is new merge, need to rebase as well.
ares201005
force-pushed
the
pr_yz
branch
2 times, most recently
from
0263cb8 to
1ba8836
Compare
| X(I,I) = X(I,I) + 1.D0 | ||
| enddo | ||
|
|
||
| do I = 1, HDIM |
There was a problem hiding this comment.
I suspect that loop may become a bottleneck and this operation may need to be implemented in BML to use GPU...
There was a problem hiding this comment.
Right, will do it.
There was a problem hiding this comment.
@jeanlucf22 Are you ok with merging this PR as is or would you prefer the work on the BML to be added first?
There was a problem hiding this comment.
@nicolasbock go ahead! We want that function integrated ASAP. I was just commenting about what I see as a future bottleneck
|
I created lanl/bml#592 to track the refactor @ares201005 |
|
Thank you! |
Add a new Kernel function for XL-BOMD in LATTE and fix a bug in prg_canon_response_orig.
This change is