Re: [Wien] time difference among nodes

2015-09-23 Thread Lyudmila Dobysheva
22.09.2015 23:08, Luis Ogando wrote: r1i1n1 - top - 17:40:46 up 12 days, 9 min, 2 users, load average: 10.55, 4.34, 1.74 Cpu(s):100.0%us, 0.0%sy, 0.0%ni, 0.0%id, 0.0%wa, 0.0%hi, 0.0%si, r1i1n2 - top - 17:42:30 up 221 days, 6:29, 1 user, load average: 10.76, 9.59

Re: [Wien] time difference among nodes

2015-09-23 Thread Lyudmila Dobysheva
22.09.2015 23:08, Luis Ogando wrote: r1i1n2 PID USER PR NI VIRT RES SHR S %CPU %MEMTIME+ COMMAND 2096 ogando20 0 927m 642m 20m R9 1.8 0:09.30 lapw1c_mpi 2109 ogando20 0 926m 633m 17m R9 1.8 0:14.58 lapw1c_mpi 2122 ogando20 0 924m 633m 1

Re: [Wien] time difference among nodes

2015-09-23 Thread Lyudmila Dobysheva
23.09.2015 12:20, Lyudmila Dobysheva wrote: the jobs are all at one node at one processor of the node, of course Lyudmila Dobysheva -- Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci. 426001 Izhevsk, ul.Kirova 132 RUSSIA

Re: [Wien] time difference among nodes

2015-09-23 Thread Peter Blaha
With only a few seconds cpu time, the job is just in the starting phase (allocating memory, reading files, distributing data) and thus cpu-load is very low. A few seconds later, this should reach about 100 % for each lapw1_mpi. On 09/23/2015 11:20 AM, Lyudmila Dobysheva wrote: 22.09.2015 23:0

Re: [Wien] time difference among nodes

2015-09-23 Thread Lyudmila Dobysheva
23.09.2015 12:22, Lyudmila Dobysheva wrote: the jobs are all at one processor of the node Try for to be sure: In top at n2 type "1" to show individual CPU usage. It is better to make this after some time to pass the starting phase. 23.09.2015 11:25, Peter Blaha wrote: > With only a few seconds

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
Dear Prof. Blaha and Lyudmila Dobysheva, Many thanks for your comments ! Unfortunately, users have no privileges in the cluster. I will send your comments to the administrators and let's see what happens. Many thanks again, Luis

Re: [Wien] time difference among nodes

2015-09-23 Thread Laurence Marks
It is hard to work this out remotely, particularly with unfriendly sys_admin. I would find out if you have ganglia available, see http://techpubs.sgi.com/library/tpl/cgi-bin/getdoc.cgi/linux/bks/SGI_Admin/books/ICEX_Admin_Guide/sgi_html/ch05.html#Z1190844523tls . This is much more useful than top.

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
Dear Prof. Marks, Thank you for your comment. I sent your suggestions to the administrators. All the best, Luis 2015-09-23 8:56 GMT-03:00 Laurence Marks : > It is hard to work this out remotely, particularly with unfriendly > sys_admin. > > I would find out if you have

Re: [Wien] time difference among nodes

2015-09-23 Thread Laurence Marks
Nooo! You should use ganglia yourself. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else ha

Re: [Wien] Error in init_lapw

2015-09-23 Thread Paresh Chandra Rout
Thank you very much sir for the kind reply . On Tue, Sep 22, 2015 at 3:37 PM, pieper wrote: > Dear Paresh, > > your initial .struct is almost certainely wrong. The WARNINGs from nn > indicate that you put two different atoms at the same locations, probably > by entering them into equivalent crys

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
Hi, I can not access the nodes. SSH among them is forbidden ! We have to ask the administrators for anything !! It is the hell !! Of course, only the PBS jobs can "travel" among the nodes. All the best, Luis 2015-09-23 9:14 GMT-03:00 Laurence Marks : > Nooo! > > Y

Re: [Wien] time difference among nodes

2015-09-23 Thread Laurence Marks
Ganglia is web based, you don't need ssh. Please read the link I sent. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D http://MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to

[Wien] Reading Confirmation Receipt

2015-09-23 Thread Victor Uvarov
Hello Suvadip Das, Your message to A Mailing list for WIEN2k users, dated Tuesday, September 8, 2015, 10:32:47 PM, has in fact been read. If your message requires an answer, A will answer when time permits. The Bat! - automatic mail servant of Victor. binZMClAK8ftN.bin Description: message

Re: [Wien] time difference among nodes

2015-09-23 Thread Luis Ogando
0K ! In this case, I will try it ! Many thanks, Luis 2015-09-23 9:23 GMT-03:00 Laurence Marks : > Ganglia is web based, you don't need ssh. Please read the link I sent. > > --- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern University

[Wien] Fwd: Problem in Gap

2015-09-23 Thread Marzieh Gh
-- Forwarded message -- From: Marzieh Gh Date: Wed, Sep 23, 2015 at 11:18 AM Subject: Problem in Gap To: wien@zeus.theochem.tuwien.ac.at Dear Prof.Blaha & Tran I'm calculating electronic band structure of KTiOPO4 & isostructural crystals by using YSPBE0(with α opt. KTP crysta