> 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 > CMakeLists.txt
This seems reasonable, since OMP_NUM_THREADS is needed before the OpenMP portion actually runs. > I tried this lines 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. Good, thanks. I'll try adding it to the SVN development code and we can see how it does on the other test machines: http://my.cdash.org/index.php?project=Open+Babel&display=project > run two instances of OBForceFieldMMFF94 are being created. I would like > to understand why is that, because I thought only one was necessary and > therefore I am confused about this. I don't know. You'd need to run a debugger or something like Valgrind to figure out what part of the code is creating each instance. In this particular code, only one instance should be created. -Geoff ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
