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 cja...@emolecules.com Did you see this article? You didn't say what Linux you are using, but if it's Ubuntu, this may

[Open Babel] Openbabel in Python in concurrent processes

2012-07-20 Thread Maciek Wójcikowski
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 runs for ~25min. For the same set if I run 32 concurrent processes it

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 mac...@wojcikowski.plwrote: 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

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
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 mac...@wojcikowski.plwrote: I also thought about