[Wien] Wien2k 12
It was my mistake that I downloaded the executable tar file. Now I got it in the complete source code. Thank you, Jameson Maibam - Original Message - From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Cc: Sent: Wednesday, 25 July 2012 7:14 PM Subject: Re: [Wien] Wien2k 12 It has an? expand_lapw.gz which is unzipped by? gunzip *.gz Am 25.07.2012 11:16, schrieb Jameson Maibam: Dear Prof Blaha, the new upgraded WIEN2k 12 does not have the executable file (expand_lapw). Is it replaced by another name. Yours sincerely Jameson Maibam Assam University ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at 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.at? ? 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/pipermail/wien/attachments/20120726/c0f0cf2e/attachment.htm
[Wien] reply
yes I tried it but it shows ERRORS about the NN
distances...
.
List-Post: wien@zeus.theochem.tuwien.ac.at
Date: Thu, 19 Jul 2012 14:24:46 +0800 (SGT)
From: Jameson Maibam j.maibam_offic...@yahoo.com
Subject: Re: [Wien] Initializing Problem
To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at
Message-ID:
1342679086.29013.YahooMailNeo at web192204.mail.sg3.yahoo.com
Content-Type: text/plain; charset=iso-8859-1
Have you tried set automatically rmt. reduce it by 3-4%.
Jameson Maibam
Assam University
__
__
From: Sudipta Kanungo kanungo.phy at gmail.com
To: Wien at zeus.theochem.tuwien.ac.at
Sent: Thursday, 19 July 2012 11:40 AM
Subject: [Wien] Initializing Problem
I am facing a problem in initializing
stage. In the step of selecting energy to separate core
valence, even a selecting the maximum allowed energy -10.0 ry , shows
WARNING.
+
SELECT ENERGY to separate
core and valence states:
recommended: -6.0 Ry
(check how much core charge leaks out of MT-sphere)
-10.0
LSTART ENDS
0.586u 0.047s 0:06.98
8.8%0+0k 0+0io 0pf+0w
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
WARNING For good
atomic total energies you
check in
ZnVOPO.outputst how much core charge leaks out
eventually you need
to select a smaller ECORE or larger spheres
+++
But in the case.outputst file maximum leaked charge is
0.0063 in one element and others are? less than 0.03.?
++
?TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:?? 10.00
?TOTAL CORE-CHARGE INSIDE SPHERE: 10.00
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.00
TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:?? 10.00
?TOTAL CORE-CHARGE INSIDE SPHERE:? 9.97
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.03
TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:??? 4.00
?TOTAL CORE-CHARGE INSIDE SPHERE:? 3.993674
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.006326
-
TOTAL CHARGE in sigma FOR SPIN??? 2 INSIDE SPHERE:
? 0.000E+000
?TOTAL CORE-CHARGE:??? 2.00
?TOTAL CORE-CHARGE INSIDE SPHERE:? 1.98
?TOTAL CORE-CHARGE OUTSIDE SPHERE: 0.02
+++
Also it recommend to decrease the
energy further [which is not possible] or increase RMT.
But when I am trying to increase the
RMT, even an increase of 0.01 in RMT {1.38 is increased to
1.39} shows an error in the distance among the atoms.
+
ATOM 4 O 4
ATOM 3 P 3
RMT( 4)=1.38000 AND RMT( 3)=1.39000
SUMS TO 2.77000 LT.
NN-DIST= 2.96517
ERROR !!!
RMT( 5)=1.38000 AND RMT( 3)=1.39000
SUMS TO 2.77000 GT
NNN-DIST= 2.76940
+++
So can you suggest me any way out of
this problem.
---
--
Sudipta Kanungo
Senior Research Fellow
Computational Material Science Division
S.N Bose National Centre for Basic Sciences
Block-JD, Sector-III ,Salt Lake
West Bengal. India
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[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
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 about the mkl interface to fftw2xf (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No.:+98-0311-793 4800 E-mail :sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir :sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir :sjalali at mailaps.org mailto:sjalali at mailaps.org :saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com :s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com Homepage:http://sci.ui.ac.ir/~sjalali http://sci.ui.ac.ir/%7Esjalali www :http://www.ui.ac.ir http://www.ui.ac.ir/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- 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/ --
[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
The mkl interface/routines for mpi are fixed? There have been problems with earlier mkl versions. --- 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 On Jul 26, 2012 2:57 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: 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 about the mkl interface to fftw2xf (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No.:+98-0311-793 4800 E-mail :sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir :sjalali at sci.ui.ac.ir mailto: sjalali at sci.ui.ac.ir :sjalali at mailaps.org mailto: sjalali at mailaps.org :saeid.jalali.asadabadi at gmail.com mailto: saeid.jalali.asadabadi at gmail.com :s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com Homepage:http://sci.ui.ac.ir/~sjalali http://sci.ui.ac.ir/%7Esjalali www :http://www.ui.ac.ir http://www.ui.ac.ir/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- 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/ -- ___ 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/20120726/835ee2cb/attachment.htm
[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
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 Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://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 On Jul 26, 2012 2:57 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: 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 about the mkl interface to fftw2xf (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No.:+98-0311-793 4800 E-mail :sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir :sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir :sjalali at mailaps.org mailto:sjalali at mailaps.org mailto:sjalali at mailaps.org mailto:sjalali at mailaps.org :saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com :s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com Homepage:http://sci.ui.ac.ir/~sjalali http://sci.ui.ac.ir/%7Esjalali www :http://www.ui.ac.ir http://www.ui.ac.ir/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- 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.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at 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/ --
[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
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 versions cannot be distributed. Have you tested the interface for fftw3 in different mkl versions or only the latest? --- 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 On Jul 26, 2012 3:03 AM, Laurence Marks L-marks at northwestern.edu wrote: The mkl interface/routines for mpi are fixed? There have been problems with earlier mkl versions. --- 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 On Jul 26, 2012 2:57 AM, Peter Blaha pblaha at theochem.tuwien.ac.at wrote: 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 about the mkl interface to fftw2xf (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No.:+98-0311-793 4800 E-mail :sjalali at phys.ui.ac.ir mailto: sjalali at phys.ui.ac.ir :sjalali at sci.ui.ac.ir mailto: sjalali at sci.ui.ac.ir :sjalali at mailaps.org mailto: sjalali at mailaps.org :saeid.jalali.asadabadi at gmail.com mailto: saeid.jalali.asadabadi at gmail.com :s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com Homepage:http://sci.ui.ac.ir/~sjalali http://sci.ui.ac.ir/%7Esjalali www :http://www.ui.ac.ir http://www.ui.ac.ir/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- 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/ -- ___ 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] Error while parallel run
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[Wien] Error while parallel run
: -- mpirun was unable to launch the 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] Error while parallel run
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 ?? ssh or rsh ??(most likely rsh will not work on most systems) What kind of system do you have ?? a) Is it ONE computer with many cores (typically some SGI or IBM-power machines, or a SINGLE Computer with 2-4 Xeon-quadcore processors), or b) a cluster (connected via Infiniband) of several (Xeon multicore) nodes Only a) is a shared memory machine and you can set USE_REMOTE to 0 Another problem might be your .machines file: are your nodes really called cpu1, ... This implies more or less that you have a cluster of single-core machines ??? My guess is that you have a 16 core shared memory machine ??? In this case, the .machines file must always contain the same correct machine name (or maybe localhost), but not cpu1,2 Am 26.07.2012 10:17, schrieb alpa dashora: Dear Wien2k Users and Prof. Marks, Thankyou very much for your reply. I am giving more information. Wien2k Version: Wien2k_11.1 on a 8 processor server each has two nodes. mkl library: 10.0.1.014 openmpi: 1.3 fftw: 2.1.5 My OPTION file is as follows: current:FOPT:-FR -O3 -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -traceback -l/opt/openmpi/include current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -traceback current:LDFLAGS:-L/root/WIEN2k_11/SRC_lib -L/opt/intel/cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_em64t -lmkl_blacs_openmpi_lp64 -lmkl_solver -lguide -lpthread -i-static current:DPARALLEL:'-DParallel' current:R_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:RP_LIBS:-L/opt/intel/cmkl/10.0.1.014/lib/em64t http://10.0.1.014/lib/em64t -lmkl_scalapack_lp64 -lmkl_solver_lp64_sequential -Wl,--start-group -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_openmpi_lp64 -Wl,--end-group -lpthread -lm -L/opt/openmpi/1.3/lib/ -lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -limf -L/opt/fftw-2.1.5/lib/lib/ -lfftw_mpi -lrfftw_mpi -lfftw -lrfftw current:MPIRUN:/opt/openmpi/1.3/bin/mpirun -v -n _NP_ _EXEC_ My parallel_option file is as follows: setenv USE_REMOTE 0 setenv MPI_REMOTE 0 setenv WIEN_GRANULARITY 1 setenv WIEN_MPIRUN /opt/openmpi/1.3/bin/mpirun -v -n _NP_ -machinefile _HOSTS_ _EXEC_ On the compilation no error message was received and all the executable files are generated. I have edited parallel_option file, so now the error message is changed and it is as follows: [arya:01254] filem:rsh: copy(): Error: File type unknown ssh: cpu1: Name or service not known -- A daemon (pid 9385) died unexpectedly with status 255 while attempting to launch so we are aborting. There may be more information reported by the environment (see above). This may be because the daemon was unable to find all the needed shared libraries on the remote node. You may set your LD_LIBRARY_PATH to have the location of the shared libraries on the remote nodes and this will automatically be forwarded to the remote nodes. -- -- mpirun noticed that the job aborted, but has no info as to the process that caused that situation. -- ssh: cpu2: Name or service not known ssh: cpu3: Name or service not known ssh: cpu4: Name or service not known mpirun: clean termination accomplished LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error LAPW1 - Error I have used the following .machines file for 16 k-points: granularity:1 1:cpu1 1:cpu2 1:cpu3 1:cpu4 1:cpu5 1:cpu6 1:cpu7 1:cpu8 1:cpu9 1:cpu10 1:cpu11 1:cpu12 1:cpu13 1:cpu14 1:cpu15 1:cpu16 extrafine:1 lapw0: cpu1:1 cpu2:1 cpu3:1 cpu4:1 Please any one suggest me the solution of this problem. With kind regards, On Mon, Jul 23, 2012 at 4:50 PM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: You probably have an incorrect MPIRUN environmental parameter. You have not provided enough information, and need to do a bit more analysis yourself. --- Professor
[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
Hi Peter, Thank you for your comments. Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled successfully the WINE2k_12.1 using the -DFFTW3 too by giving the right path: RP ?RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS) ?? ? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. ? :+98-0311-793 2435 Office ? ? ? ? ? ? ? :+98-0311-793 4776 Fax No. ? ? ? ? ? ?:+98-0311-793 4800 E-mail ? ? ? ? ? ? ?:sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ?? ?? :sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com Homepage ? ? ? ?:http://sci.ui.ac.ir/~sjalali www ? ? ? ? ? ? ? ?? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From: Peter Blaha pblaha at theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday, July 26, 2012 12:26 PM Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1 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 about the mkl interface to fftw2xf? (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys.? :+98-0311-793 2435 Office? ? ? ? ? ? ? :+98-0311-793 4776 Fax No.? ? ? ? ? ? :+98-0311-793 4800 E-mail? ? ? ? ? ? ? :sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org mailto:sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com Homepage? ? ? ? :http://sci.ui.ac.ir/~sjalali http://sci.ui.ac.ir/%7Esjalali www? ? ? ? ? ? ? ? ? :http://www.ui.ac.ir http://www.ui.ac.ir/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 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.at? ? 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/pipermail/wien/attachments/20120726/53cd9fde/attachment.htm
[Wien] wien2k 12
Dear Prof Blaha I tried to run TiC in the wien2k 12 in my hp proliant ml110 using centos 6. After reading the mail posted by Gavin Abo and your reply I put the three subroutines? (eramps.f, fft_modules.F fftpack_helpers.f) and recompiled. I got the following error: ?LAPW0 END ?LAPW1 END ?LAPW2 END ?CORE? END ?MIXER END ec cc and fc_conv 0 0 1 in cycle 2??? ETEST: 0?? CTEST: 0 forrtl: severe (174): SIGSEGV, segmentation fault occurred Image? PC??? Routine??? Line??? Source? ??? lapw0? 004268FC? energy_?? 175? energy.F lapw0? 0045BB83? MAIN__?? 1971? lapw0.F lapw0? 004039FC? Unknown?? Unknown? Unknown libc.so.6? 2B8EA77CEC5D? Unknown?? Unknown? Unknown lapw0? 004038F9? Unknown?? Unknown? Unknown ? ?? stop error In the latest mails, options of linking for parallel mode are discussed. Is there any options needed for non parallel mode. Yours sincerely Jameson Maibam -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120726/a4d99f91/attachment.htm
[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
In addition to composerxe-2011.2.137, I tried to compile the latest version of the code using l_cprof_p_11.1.073_intel64. The code is successfully comiled?using?l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-2.1.5 and -DFFTW2.?But, there are several errors when I use??l_cprof_p_11.1.073_intel64, mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3. This is in the case that there is not such a problem when I use composerxe-2011.2.137, mpich-1.2.7p1, fftw-3.3.3 and -DFFTW3. ? Hi Peter, Thank you for your comments. Yes, I installed the latest version of the fftw, fftw-3.3.2, and compiled successfully the WINE2k_12.1 using the -DFFTW3 too by giving the right path: RP ?RP_LIB(SCALAPACK+PBLAS): -lmkl_scalapack_lp64 -lmkl_solver_lp64 -lmkl_blacs_lp64 -L/opt/local/fftw3/lib -lfftw3_mpi -lfftw3 $(R_LIBS) ?? ? From: Peter Blaha pbl...@theochem.tuwien.ac.at To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Thursday, July 26, 2012 12:26 PM Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1 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 about the mkl interface to fftw2xf? (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? ? From: Laurence Marks l-ma...@northwestern.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, July 25, 2012 8:14 PM Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1 It is in the userguide/release notes On Wed, Jul 25, 2012 at 10:42 AM, Saeid Jalali s_jalali_a at yahoo.com wrote: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys.? :+98-0311-793 2435 Office? ? ? ? ? ? ? :+98-0311-793 4776 Fax No.? ? ? ? ? ? :+98-0311-793 4800 E-mail? ? ? ? ? ? ? :sjalali at phys.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at sci.ui.ac.ir ? ? ? ? ? ? ? ? ? ? ? ? ? :sjalali at mailaps.org ? ? ? ? ? ? ? ? ? ? ? ? ? :saeid.jalali.asadabadi at gmail.com ? ? ? ? ? ? ? ? ? ? ? ? ? :s_jalali_a at yahoo.com Homepage? ? ? ? :http://sci.ui.ac.ir/~sjalali www? ? ? ? ? ? ? ? ? :http://www.ui.ac.ir /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From: Laurence Marks L-marks at northwestern.edu To: A Mailing list for WIEN2k users wien at zeus.theochem.tuwien.ac.at Sent: Wednesday, July 25, 2012 7:52 PM Subject: Re: [Wien] SRC_lapw0/compile.msg in WIEN2k_12.1 Did you use -DFFTW2 in the parallel compile options? The first time around I forgot, but when I added this there were no problems. On Wed, Jul 25, 2012 at 10:19 AM, Saeid Jalali s_jalali_a at yahoo.com wrote: Hi Peter, I compiled the new version of the code, WIEN2k_12.1, using mpich-1.2.7p1, fftw-2.1.5, intel composerxe-2011.2.137. I got the following error, as can be seen at the end of the SRC_lapw0/compile.msg file which is attached to this email, ONLY in the lapw0: fft_modules.o: In function `fftw_parallel_mp_prepare_parallel_ffts_': fft_modules.F:(.text+0x43): undefined reference to `fftw_mpi_init' fft_modules.F:(.text+0xfe): undefined reference to `fftw_mpi_local_size_3d_f03' fft_modules.F:(.text+0x10f): undefined reference to `fftw_alloc_complex' fft_modules.o: In function `fftw_parallel_mp_c3fft_': fft_modules.F:(.text+0xcf0): undefined reference to `fftw_mpi_execute_dft' fft_modules.F:(.text+0x198b): undefined reference to `fftw_mpi_execute_dft' fft_modules.F:(.text+0x3639): undefined reference to `fftw_mpi_plan_dft_3d_f03' fft_modules.F:(.text+0x42e9): undefined reference to `fftw_mpi_plan_dft_3d_f03' make[1]: *** [lapw0_mpi] Error 1 make[1]: Leaving directory `/usr/local/codes/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] SRC_lapw0/compile.msg in WIEN2k_12.1
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. At some point I realised that the environment variable MKL_TARGET_ARCH was not set at all when loading the intel_12 module. I don't know if it is a local problem or a general one of the intel_12/mkl. HTH somehow. Pascal On 26/07/2012 12:16, Peter Blaha wrote: 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 versions cannot be distributed. Have you tested the interface for fftw3 in different mkl versions or only the latest? --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://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 On Jul 26, 2012 3:03 AM, Laurence Marks L-marks at northwestern.edu mailto:L-marks at northwestern.edu wrote: The mkl interface/routines for mpi are fixed? There have been problems with earlier mkl versions. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://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 On Jul 26, 2012 2:57 AM, Peter Blaha pblaha at theochem.tuwien.ac.at mailto:pblaha at theochem.tuwien.ac.at wrote: 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 about the mkl interface to fftw2xf (or fftw3xf) Am 25.07.2012 17:42, schrieb Saeid Jalali: Hi Laurence, Thank you for your prompt reply. The problem is fixed by changing the -DFFTW3 to -DFFTW2! How did you find that? Sincerely yours, S. Jalali /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ Saeid Jalali Asadabadi, Department of Physics, Faculty of Science, University of Isfahan (UI), Hezar Gerib Avenue, 81744 Isfahan, Iran. Phones: Dep. of Phys. :+98-0311-793 2435 Office :+98-0311-793 4776 Fax No.:+98-0311-793 4800 E-mail :sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir mailto:sjalali at phys.ui.ac.ir :sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir mailto:sjalali at sci.ui.ac.ir :sjalali at mailaps.org mailto:sjalali at mailaps.org mailto:sjalali at mailaps.org mailto:sjalali at mailaps.org :saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com mailto:saeid.jalali.asadabadi at gmail.com :s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com mailto:s_jalali_a at yahoo.com Homepage:http://sci.ui.ac.ir/~sjalali http://sci.ui.ac.ir/%7Esjalali www :http://www.ui.ac.ir http://www.ui.ac.ir/ /_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ -- 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.at mailto:blaha at theochem.tuwien.ac.atWWW: http://info.tuwien.ac.at/theochem/ -- ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at mailto:Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at
[Wien] SRC_lapw0/compile.msg in WIEN2k_12.1
' 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? ___ 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
