Hi Chris,
On 12.07.2012 13:16, Geoff Hutchison wrote:
I've just seen a demo of the impact of running applications on the
GPU and it does seem for some operations you can get striking
performance gains. Would it be worth considering porting openbabel to
OpenCL?
Much like muti-threading, it's
Geoff & Reinis,
Thank you both for taking the time to discuss and implement this the
best way possible. I am in a steep learning curve here but with your
help I will catch up soon. Noel has asked me to move further discussion
on this topic to the developers list.
On 20.06.2012 22:00, Geoffrey
On 20.06.2012 11:05, Tim Vandermeersch wrote:
> On Wed, Jun 20, 2012 at 12:03 PM, Noel O'Boyle
> wrote:
> run two instances of OBForceFieldMMFF94 are being created. I
> would
> like
> to understand why is that, because I thought only one was
> necessary
> and
> there
Hi Noel,
There is one of the systems in the testbed which is apparently unable
to find the datafiles for the OpenBabel MMFF94 forcefields test and it
is giving us a false positive (saying it pass the test when in fact it
didn't run it)
Test: ffmmff94_Test (Passed)
Build: Win7 MSVC++ 2008 Expre
Hi Geoff,
On 19.06.2012 18:57, Geoffrey Hutchison wrote:
>> I followed your advise. After editing the CMakeCache.txt and adding
>> the
>> compiler flags OpenMP is working for me. However, I would like to
>> avoid
>> this additional step by adding some conditional compilation lines to
>> the
>>
with a fresh development version of OpenBabel and it
seems to be working. I tried both having a setup with GOMP libraries
installed and one without. I also run the ctest for MMFF94 just to be
sure everything was working.
ovalerio@gpu0:/hpcws/obeclipse$ export OMP_NUM_THREADS = 1
bash: export: `=&#x
Hi list,
In a previous version of OpenBabel (OpenBabel-2.2) it was possible to
instruct the build to make use of OpenMP to parallelize the forcefields
routines in OpenBabel. The way it was done was using compiler flags read
by the configure command inside babel source directory:
$tar zxvf ope
Hi list,
In the ChangeLog I found Tim wrote about the GCC compilation options to
be used in order to enable MMFF94 parallelization. His entry reads as
follows.
2008-04-28 Tim Vandermeersch
* src/forcefields/forcefieldmmff94.cpp: OpenMP version of MMFF94. Does
not affect norma
