[Wien] Error while parallel run

2012-07-26 Thread alpa dashora
ashora >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at > zeus.theochem.tuwien.ac.at>> Wien at zeus.theochem.**tuwien.ac.at > >> >> >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> >> >> >> -- >> Alpa Dashora >> >> >> __**_ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.**at >> http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> >> >> > -- > > P.Blaha > --**--** > -- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/** > theochem/ <http://info.tuwien.ac.at/theochem/> > --**--** > -- > > __**_ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.**at > http://zeus.theochem.tuwien.**ac.at/mailman/listinfo/wien<http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien> > -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/74fdc490/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Saeid Jalali
smoothly. >> Is something changed in the lapw0 of the new version so that we must >> consider additional tasks for compiling the mpi version of the code? ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/f4083f04/attachment.htm>

[Wien] wien2k 12

2012-07-26 Thread Jameson Maibam
t;http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/a4d99f91/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread pascal boulet
Dear all, Here is my little, own experience with intel_12/composer_xe_2011_sp1.10.319/FFTW3/OpenMPI1.4 on a/HP Proliant BL460c cluster/. I used the default options to compile WIEN2k_12 (except for the path to the FFT libs). It worked fine. However, at execution time, lapw0 systematically failed.

[Wien] Error while parallel run

2012-07-26 Thread alpa dashora
gt; Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Alpa Dashora -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/fe0d4182/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Peter Blaha
composerxe-2011.3.174 and composer_xe_2011_sp1.9.293 Am 26.07.2012 10:17, schrieb Laurence Marks: > Correction/expansion: there have been bugs in the inteface routines provided > in Intel mkl for fftw2, both sequential and mpi versions, and they contain > copyright statements so > patched versio

[Wien] Error while parallel run

2012-07-26 Thread Peter Blaha
You seem to have several errors in your basic installation: > setenv USE_REMOTE 0 > setenv MPI_REMOTE 0 > [arya:01254] filem:rsh: copy(): Error: File type unknown rsh ??? What did you specify in siteconfig when configuring the parallel environment ??? shared memory or non-shared memory ?

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Peter Blaha
No, I'm not able to use them im parallel mode, but they work without problems in sequential mode. Am 26.07.2012 10:03, schrieb Laurence Marks: > The mkl interface/routines for mpi are fixed? There have been problems with > earlier mkl versions. > > --- > Professor Laurenc

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Peter Blaha
Or by putting the correct path and library-names into the R_LIBS field: -L/opt/local/fftw/lib/ -lfftw_mpi -lfftw ---> -L/path-where-fftw3-is-installed -lfftw3_mpi -lfftw3 PS: For best performance on Intel-systems in sequential mode, see the comment in the UG Chapter 11.1.1

[Wien] WIEN2k 12 fft_modules

2012-07-26 Thread Peter Blaha
-- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- -- next part -- A non

[Wien] reply

2012-07-26 Thread Sudipta Kanungo
e for Basic Sciences Block-JD, Sector-III ,Salt Lake West Bengal. India -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/04df127d/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Saeid Jalali
odes/wien2k/v12.1/SRC_lapw0' >> make: *** [para] Error 2 >> >> The SRC_x/compile.msg files are free of any errors apart from x=lapw0. >> There are no such errors in the WIEN2k_11.1. The lapw0 of the WIEN2k_11.1 >> is >> compiled and the whole of the code works smoothly. >> Is something changed in the lapw0 of the new version so that we must >> consider additional tasks for compiling the mpi version of the code? -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/b0dd4ef1/attachment.htm>

[Wien] Error while parallel run

2012-07-26 Thread Laurence Marks
he specified application as it could not >>> find an executable: >>> >>> Executable:-4 >>> Node: arya >>> >>> while attempting to start process rank 0. >>> >>> --- >>> >>> Kindly suggest me the solution. >>> mpirun is available in /opt/openmpi/1.3/bin >>> >>> Thank you in advance. >>> >>> Regards, >>> >>> -- >>> Dr. Alpa Dashora >>> >> >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> > > > -- > Alpa Dashora > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/5ce789dd/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Saeid Jalali
--- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/53cd9fde/attachment.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Laurence Marks
--- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 >> Email: blaha at theochem.tuwien.ac.atWWW: >> http://info.tuwien.ac.at/theochem/ >> -- >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/bfccf749/attachment-0001.htm>

[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1

2012-07-26 Thread Laurence Marks
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[Wien] Wien2k 12

2012-07-26 Thread Jameson Maibam
WWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pi