[Wien] Parallel running

[Eguiberto Galego]

Dear Prof. Peter Blaha,

	Thank you very much for helping me with the Wien2k for parallel
processing. I am a PhD student of Prof. Helena Petrilli from Sao Paulo
University that is also thankful for your help. Although, I have managed
to put the Wien2k to work in parallel, yielding the files lapw0_mpi,
lapw1/2_mpi e lapw1c/2c_mpi. I am running wien version WIEN2K_05.5
Release 15/7/2005 on the cluster that has 32 XEON 2.4 GHz computers (dual
processor – IA-32) with HT technology (the operational system found four
CPUs for machine), with 2.5 G bytes RAM for machine, using the
operational system linux Debian, message passing interface INTEL MPI
1.0.2 and OpenPBS for managing the system for queuing submit. The problem
is that this cluster is also used by too many people from all the
University campus with all kind of programs, sequential and parallel at
the same time. When I start running the Wien2k, for example, for 4
computers, the PBS allow me the free computers and by a script a file
“.machines” is created and submit runsp_lapw –p –cc 0.0001 –NI. Depending
on the computer available the program lapw1 runs with a relevant time
difference of other that is running a program of other user, with an
additional drawback, the amount of RAM memory available in the computer
also influences in this time. After a long time (not finishing the lapw1)
the PBS shows an error and aborts the program. I would be most grateful
if you had a suggestion to help me to solve this problem. So I could talk
to the system administrator to implement the possible solution and finish
my PhD. Please get back to me if you have further questions.

Best Regards

Eguiberto Galego



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