Posted by dennis mueller on October 17, 2013 at 17:02:12:
In Reply to: Re: Seward I/O posted by Roland Lindh on October 17, 2013 at 16:42:17:
: Hi Dennis,
: the OrdInt(X) files in each of the temp_(x) folders are different - if you run in parallel. Each core is computing a different set of shell-quadruplets, hence they all will have different OrdInt(X) files. If all the cores share the same I/O bus, you are in problem. Could this potentially be the problem - the I/O does not scale with the number of cores?
thank you for your fast response!
i am afraid this is exactly the problem. i am running molcas in parallel mode on one local machine with 16 physical cores. there is no distribution to other machines over LAN as of yet. so if i use multiple cores on one machine they inevitably use the same I/O bus which then generates this bottle neck and makes the seward module so slow. i am afraid there is no workaround for that, other than using molcas on a cluster with not too many cores per node, or is there?
is this the setup you would recommend for molcas instead of one big machine with a high number of cores?
i am very grateful for your help.
Kind Regards, Dennis.
Post a Followup