On 11/08/2016 11:14 AM, Nicolas Cheron wrote:
> Thank you for your answer. I had the feeling that there was something wrong
> coming from OB and different threads, but I wanted to be sure. This
> clarifies everything.
>
> Do you know if I will face the same problem if I try with MPI? (I have no
>
There are no super secret (the work is published
http://pubs.acs.org/doi/abs/10.1021/acs.jmedchem.5b00886), I only thought
it would by default reply to the list.
Thank you for your answer. I had the feeling that there was something wrong
coming from OB and different threads, but I wanted to be sur
(ccing to list but avoiding scientific details in case they are super secret)
Quote: "I don't need OpenMP on the OpenBabel side. My project
[REDACTED SUPER SECRET DETAILS] so the code is basically a big loop.
The code uses OpenBabel and for now it runs on a single core. If I
want to parallelize it
Sorry - forgot to reply.
Do you need OpenMP on the Open Babel side (i.e. if not, turn off it
off)? Your original email didn't make it clear whether it was just the
client code that needed OpenMP, or you are compiling OB with OpenMP
support also.
The warning may indicate that your BABEL_DATADIR is
Dear all,
Did anyone ever manage to use both openMP and openBabel in the same code?
Thank you.
Nicolas
2016-10-29 9:11 GMT+02:00 Nicolas Cheron :
> Dear all,
>
> I would like to use OpenMP with a code that uses the Openbabel library,
> and I am facing problems. I have copied an example of a s
Dear all,
I would like to use OpenMP with a code that uses the Openbabel library, and
I am facing problems. I have copied an example of a simple code below. I
have tried with Openbabel 2.3.2 and 2.4.1. I am compiling with:
g++ -O3 -Wall -std=c++11 -Wno-uninitialized
-I/home/nicolas/Programs/Openb
