Thanks Nick, I have set ulimit to unlimited and I used openmpi-1.8.4. It seems the problem is related to the cluster. I have asked the cluster-administrator for debugging. Thanks for your information.
Best, Xiaoming From: [email protected] [mailto:[email protected]] On Behalf Of Nick Papior Sent: Saturday, October 31, 2015 2:56 PM To: [email protected] Subject: Re: [SIESTA-L] scf loop break There seems not to be any problem in your arch make if openmpi is used and compiled with the intel compiler. Else, you need to do debugging on the specific machine you have problems with, consult with your cluster-administrator to best debug this. But it could be related to some kind of memory leak (check that). And have you set ulimit? Which openmpi version are you using? In my installation 1.8.7 had a memory leak, so refrain from using that version. 2015-10-31 15:09 GMT+01:00 Xiaoming Wang <[email protected] <mailto:[email protected]> >: Dear siesta users and developers, I have a problem when the scf loop seems going to be finished, the code crashed. See the following. However the same input works on another computer. So does anyone know what’s going on here? I attached my arch.make. Any comment is appreciated. *************************************************************************** siesta: 106 -152559.7801 -152559.7799 -152559.8859 0.0000 -2.4612 siesta: 107 -152559.7801 -152559.7799 -152559.8859 0.0000 -2.4612 siesta: 108 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 siesta: 109 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 siesta: 110 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 siesta: 111 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 siesta: 112 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 siesta: 113 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 siesta: 114 -152559.7801 -152559.7800 -152559.8860 0.0000 -2.4612 -------------------------------------------------------------------------- orterun noticed that process rank 3 with PID 24733 on node comet-23-62 exited on signal 11 (Segmentation fault). -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: A process refused to die despite all the efforts! This process may still be running and/or consuming resources. Host: comet-23-62 PID: 24759 -------------------------------------------------------------------------- IBRUN: Job ended with value 139 Xiaoming Wang Rutgers University -- Kind regards Nick
