[gmx-developers] Branches w/working OpenCL support
mirco.wahab at chemie.tu-freiberg.de
Fri Jun 19 10:18:18 CEST 2015
On 19.06.2015 09:16, Roland Schulz wrote:
> Yes, Update 4. Your response suprised me. What I found out after
> further tests:
> cmake with -DGMX_SIMD=AVX_256 compiles fine (only an <algorithm> for
> min/max missing somewhere)
> cmake with -DGMX_SIMD=SSE2 fails on expansion of this said macro
> (in bonded.cpp, clincs.cpp)
> Thanks. I didn't correctly test with SSE2 and thus thought it was OK
> with 2013. https://gerrit.gromacs.org/#/c/4744/ fixes it.
OK, if fetched the OpenCL version
git fetch https://gerrit.gromacs.org/gromacs refs/changes/14/4314/26
&& git checkout FETCH_HEAD
and pulled your change against it:
git pull https://gerrit.gromacs.org/gromacs refs/changes/44/4744/2
Yes, now it compiles w/SSE2. There's only one single line to add to
gmx_wham.cpp (see appendix) and it compiles "out of the box" w/MSVC.
But the runs crash as before after reading the parameters
and immediately before, I'll guess here, the domain composition?
The next line in the log file would be:
Initializing Domain Decomposition on nnn ranks
Dynamic load balancing: auto
which doesn't appear. The mdrun segfaults before this (after
printing run parameters to md.log).
diff --git a/src/gromacs/gmxana/gmx_wham.cpp
index 9e71686..c40cfd6 100644
@@ -48,7 +48,7 @@
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