[Wien] Successfully installation of Wien2k on Uubntu

2012-01-22 Thread SANJAY KUMAR SINGH
Respected Prof. R. K. Thapa Sir and All wien2k Users,

I am very happy to say that yesterday, I successfully installed Wien2k 11.1
on Ubuntu 10.04.3 64 bit on Dell Core i3 laptop of 3 GB RAM
with Intel FORTRAN composerxe2011.3.174 after three weak struggle.  It all
happened with help of users of wien2k. So, I can not forget to thanks to
all users of wien2k for guiding me. I specially thanks to Dr. Susanta, Dr.
Dibya Prakas rai, Prof. Gavin, Prof. Gaku and last but not the least Prof.
L. Marks and Prof. Verma for sparing your time for me.
I will always remain grateful to you all. I want to say one thing to all
wien2k users DO HELP WHO NEED HELP  in any field not only in research.
Once again thank you so much to all wien2k users.



With kind Regards and Thanks,

*
*DO HELP WHO NEED HELP
*
*
*SANJAY KUMAR SINGH  *
SCHOOL OF STUDIES IN PHYSICS
JIWAJI UNIVERSITY
GWALIOR - 474 011 (M.P.),INDIA
Mobile : +91-9229979962
PHONE  : +91-751-244271  (Office)
FAX  : +91-751-2442784

DO HELP WHO NEED HELP
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[Wien] installation of wien2k 11.1 in ubuntu

2012-01-22 Thread Ramkumar Thapa
Dear Dr. Sanjay
First of all my hearty Congratulations for installing Wien2k 11.1 code on
Ubuntu 10.04.3 (64 bit) on Dell Core i3 laptop of 3 GB RAM
with Intel FORTRAN composerxe2011.3.174. May i request you to kindly send
me the OPTION file (in wien2k code) and the .bashrc file that you have
created.
Thanking you,
Prof.R.K.Thapa
Mizoram University
Physics Deptt.
Aizawl
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[Wien] 2

2012-01-22 Thread HuangBaoling
..   http://gclic.free.fr/work.link.php?wyahoo_id=32i7
  
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[Wien] MPI Problem

2012-01-22 Thread Laurence Marks
A guess: you are using the wrong version of blacs. You need a
-lmkl_blacs_intelmpi_XX
where XX is the one for your system. I have seen this give the same error.

Use http://software.intel.com/en-us/articles/intel-mkl-link-line-advisor/

For reference, with openmpi it is _openmpi_ instead of _intelmpi_, and
similarly for sgi.

2012/1/22 Paul Fons paul-fons at aist.go.jp:

 Hi,
 I have Wien2K running on a cluster of linux boxes each with 32 cores and
 connected by 10Gb ethernet. ?I have compiled Wien2K by the 3.174 version of
 Wien2K (I learned the hard way that bugs in the newer versions of the Intel
 compiler lead to crashes in Wien2K). ?I have also installed Intel's MPI.
 ?First, the single process Wien2K, let's say for the TiC case, works fine.
 ?It also works fine when I use a .machines file like

 granulaity:1
 localhost:1
 localhost:1
 ? ?(24 times).

 This file leads to parallel execution without error. ?I can vary the number
 of processes by increasing the number of localhost:1 and the number of
 localhost:1 lines in the file and still everything works fine. ?When I try
 to use mpi to communicate with one process, it works as well.

 1:localhost:1

 lstarting parallel lapw1 at Mon Jan 23 06:49:16 JST 2012

 -  starting parallel LAPW1 jobs at Mon Jan 23 06:49:16 JST 2012
 running LAPW1 in parallel mode (using .machines)
 1 number_of_parallel_jobs
 [1] 22417
  LAPW1 END
 [1]  + Done  ( cd $PWD; $t $exe ${def}_$loop.def; rm
 -f .lock_$lockfile[$p] )  .time1_$loop
  localhost(111) 179.004u 4.635s 0:32.73 561.0%0+0k 0+26392io 0pf+0w
Summary of lapw1para:
localhost   k=111   user=179.004wallclock=32.73
 179.167u 4.791s 0:35.61 516.5%0+0k 0+26624io 0pf+0w


 Changing the machine file to use more than one process ?(the same form of
 error occurs for more than 2)

 1:localhost:2

 lead to a run time error in the MPI subsystem.

 starting parallel lapw1 at Mon Jan 23 06:51:04 JST 2012
 -  starting parallel LAPW1 jobs at Mon Jan 23 06:51:04 JST 2012
 running LAPW1 in parallel mode (using .machines)
 1 number_of_parallel_jobs
 [1] 22673
 Fatal error in MPI_Comm_size: Invalid communicator, error stack:
 MPI_Comm_size(123): MPI_Comm_size(comm=0x5b, size=0x7ed20c) failed
 MPI_Comm_size(76).: Invalid communicator
 Fatal error in MPI_Comm_size: Invalid communicator, error stack:
 MPI_Comm_size(123): MPI_Comm_size(comm=0x5b, size=0x7ed20c) failed
 MPI_Comm_size(76).: Invalid communicator
 [1]  + Done  ( cd $PWD; $t $ttt; rm -f
 .lock_$lockfile[$p] )  .time1_$loop
  localhost localhost(111) APPLICATION TERMINATED WITH THE EXIT STRING:
 Hangup (signal 1)
 0.037u 0.036s 0:00.06 100.0%  0+0k 0+0io 0pf+0w
 TiC.scf1_1: No such file or directory.
Summary of lapw1para:
localhost   k=0 user=111wallclock=0
 0.105u 0.168s 0:03.21 8.0%0+0k 0+216io 0pf+0w


 I have properly sourced the appropriate runtime environment for the Intel
 system. ?For example, compiling (mpiifort) and running the f90 mpi test
 program from intel produces:



 mpirun -np 32 /home/paulfons/mpitest/testf90
 ?Hello world: rank ? ? ? ? ? ?0 ?of ? ? ? ? ? 32 ?running on
 ?asccmp177


 ?Hello world: rank ? ? ? ? ? ?1 ?of ? ? ? ? ? 32 ?running on ? ?(32 times)


 Does anyone have any suggestions as to what to try next? ?I am not sure how
 to debug things from here. ?I have about 512 nodes that I can use for larger
 calculations that only can be accessed by mpi (the ssh setup works fine as
 well by the way). ?It would be great to figure out what is wrong.

 Thanks.

















 Dr. Paul Fons
 Functional Nano-phase-change Research Team
 Team Leader
 Nanodevice Innovation Research Center (NIRC)
 National Institute for Advanced Industrial Science  Technology
 METI

 AIST Central 4, Higashi 1-1-1
 Tsukuba, Ibaraki JAPAN 305-8568

 tel. +81-298-61-5636
 fax. +81-298-61-2939

 email:?paul-fons at aist.go.jp

 The following lines are in a Japanese font

 ?305-8562 ? 1-1-1
 ?
 ??
 
 





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-- 
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi


[Wien] installation of wien2k 11.1 in ubuntu

2012-01-22 Thread Juan José Torres
Dear Dr. Sanjay?

Please, send your OPTIONS file for all we are interested.


Regards.

JJ



 De: Ramkumar Thapa r.k.thapa at gmail.com
Para: Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at 
Enviado: Domingo, 22 de enero, 2012 0:12:13
Asunto: [Wien] installation of wien2k 11.1 in ubuntu
 

Dear Dr. Sanjay
First of all my hearty Congratulations for installing?Wien2k 11.1 code on 
Ubuntu 10.04.3 (64 bit) on Dell Core i3 laptop of 3 GB RAM
with?Intel?FORTRAN?composerxe2011.3.174. May i request you to kindly send me 
the OPTION file (in wien2k code) and the .bashrc file that you have created.
Thanking you,
Prof.R.K.Thapa
Mizoram University
Physics Deptt.
Aizawl
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