Re: [Open Babel] Openbabel in Python in concurrent processes

2012-07-21 Thread Maciek Wójcikowski
Oh, I forgot to mention that. I use CentOS and ScientificLinux 6, both HVM. Pozdrawiam, | Best regards, Maciek Wójcikowski mac...@wojcikowski.pl 2012/7/20 Craig James > Did you see this article? You didn't say what Linux you are using, but if > it's Ubuntu, this may be of interest. > >

Re: [Open Babel] Openbabel in Python in concurrent processes

2012-07-20 Thread Craig James
Did you see this article? You didn't say what Linux you are using, but if it's Ubuntu, this may be of interest. http://blog.xen.org/index.php/2011/11/29/baremetal-vs-xen-vs-kvm-redux/ Craig On Fri, Jul 20, 2012 at 1:01 PM, Maciek Wójcikowski wrote: > I also thought about L1 and L2 caches. But

Re: [Open Babel] Openbabel in Python in concurrent processes

2012-07-20 Thread Maciek Wójcikowski
I also thought about L1 and L2 caches. But underlying problem seams to be much simpler. The server is VM on modern AMD server (4x 12 core opteron + 96gigs of DDR3 ECC ram). Due to virtualisation heavy memory IO (memory usage was less tan 50% including caches) minimization was running so slow. I've

Re: [Open Babel] Openbabel in Python in concurrent processes

2012-07-20 Thread Craig James
On Fri, Jul 20, 2012 at 2:16 AM, Maciek Wójcikowski wrote: > Hi, > I'm doing some scripting in Python to minimize ligands and want to run > them concurrently on SMP server (many processes, one core per proc.). The > problem that I hit is that when I run one instance, process take 100% CPU > and ru

Re: [Open Babel] Openbabel in python

2012-03-29 Thread Noel O'Boyle
-ofpt means use the fpt output format. -xs means set the "s" output option. Pybel however does not support options like this, so we need to use the underlying library. import pybel # Set up converter conv = pybel.ob.OBConversion() conv.SetOutFormat("fpt") conv.SetOptions("s", conv.OUTOPTIONS) #