[Wien] Postdoctoral opening.

and collaborators. (5) Demonstrated ability to write high-quality manuscripts suitable for publication in peer-reviewed journals. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847

[Wien] Wien2k parallel compilation

> lapw0.F:(.text+0x125ef): undefined reference to `mpi_recv_' > lapw0.F:(.text+0x12642): undefined reference to `mpi_recv_' > lapw0.F:(.text+0x126a6): undefined reference to `mpi_recv_' > lapw0.o:lapw0.F:(.text+0x126f9): more undefined references to `mpi_recv_'

[Wien] Wien2k parallel compilation

' >>> lapw0.F:(.text+0x122dd): undefined reference to `mpi_send_' >>> lapw0.o:lapw0.F:(.text+0x12329): more undefined references to >>> `mpi_send_' >>> follow >>> lapw0.o: In function `MAIN__': >>> lapw0.F:(.text+0x12538): undefined ref

[Wien] Wien2k parallel compilation

' >>>>> lapw0.F:(.text+0x11df4): undefined reference to `mpi_address_' >>>>> lapw0.F:(.text+0x11e1b): undefined reference to `mpi_address_' >>>>> lapw0.F:(.text+0x11e42): undefined reference to `mpi_address_' >>>>> lapw0.F:(.text+0x11e69): undef

[Wien] Info please on largest matrix size people have run

this down and solve this, but I can only do it for my architecture. It would be useful to know if anyone has run into a similar problem or has run sizes larger than 43695, In both cases please provide information about your architecture, compilers, mpi. -- Laurence Marks Department of Materials S

[Wien] Info please on largest matrix size people have run

ready at the beginning of the job. > > > Laurence Marks schrieb: >> I've run into a problem where Iin lapw1 cannot run a matrix of 43695 >> whereas 36867 works fine. These sizes are getting close to the sqrt of >> the largest integer, so I suspect a problem in either th

[Wien] Calculating XPS spectra in Wien2k

tment of Chemistry, Northwestern University >>> >>> >>> _______ >>> Wien mailing list >>> Wien at zeus.theochem.tuwien.ac.at >>> http://zeus.theochem.tuwien.ac.at/mailman

[Wien] Calculating XPS spectra in Wien2k

tween EF and E_vacuum (i.e. the potential "VZERO" in the > middle of > a slab) gives the work function. > > Laurence Marks schrieb: >> EF of E_vacuum for the comparison? >> On Wed, Sep 17, 2008 at 12:58 AM, Peter Blaha> theochem.tuwien.ac.at> wrote:> In add

[Wien] Calculating XPS spectra in Wien2k

n mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fa

[Wien] Calculating XPS spectra in Wien2k

. > > Can we consider that charge mainly shifts the energy scale? What is > the effect on the binding energy differences for a given sample? > > Pierre > > > > _______ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/lis

[Wien] lapw2 in parallel crashed

No such file or directory > ** LAPW2 crashed! > 1.780u 1.294s 0:10.81 28.3% 0+0k 0+42888io 0pf+0w > error: command /root/WIEN/lapw2para lapw2.def failed > > Does anyone has an idea of what is wrong? > > Thank you > > Sergio Y. Rodriguez > Physics Department >

[Wien] lapw2 in parallel crashed

N.B., for sumpara On Fri, Sep 26, 2008 at 2:58 PM, Laurence Marks wrote: > Add -traceback to your compilation options and run -- it will tell you > where the code crashed. Then look at the code... > > On Fri, Sep 26, 2008 at 2:28 PM, Sergio Yanuen Rodriguez > wrote: >&

[Wien] Compilation: how to specify a path to mpif.h?

ikowskiego 152, > 31-342 Krako`w, Poland > Email: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > --

[Wien] Compilation: how to specify a path to mpif.h?

, pgf compiler, mpich and ACML >>> libraries installed. >>> >>> regards, >>> Yurko >>> >> >> >> >> -- >> Dr Robert Laskowski >> >> Vienna University of Technology, >> Institute of Materials Chemistry

[Wien] lapw1 runs too slow for H2 molecule

-- > > With best regards, > Yurko > > -- > Yurko (aka Yuriy, Iurii, Jurij etc) Natanzon > PhD Student > Henryk Niewodniczan`ski Institute of Nuclear Physics > Polish Academy of Sciences > ul. Radzikowskiego 152, > 31-342 Krako`w, Poland > Email: Yuri

[Wien] lapw1 runs too slow for H2 molecule

> I want to optimize positions of lattice constants I have to reduce > RMTs, so can I also reduce Rkmax proportionally in order to achieve > better performance? > > regards, > Yurko > > 2008/10/10 Laurence Marks : >> The reason is your value for RKMAX. >> >> To expa

[Wien] lapw1 runs too slow for H2 molecule

oes not matter very much. > > Has anybody another strategy? > Or do I see problems where there actually aren't? > > Stefaan > > Disclaimer: http://www.kuleuven.be/cwis/email_disclaimer.htm > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien

[Wien] did parallel calculation take effect?

ibmkl_lapack64.so > /export/mathlib/cmkl81/lib/em64t/libmkl_lapack64.so > /export/Abinitio/MS4.0/share/lib/libmkl_lapack64.so > /export/Abinitio/MStudio/share/lib/libmkl_lapack64.so > > > ____ > ???? > > ___ > Wien

[Wien] 'DSTART'error

an, | Tel Lab.: +98311-3913731 > | > +--Physics Department, Isfahan University of Technology, > Iran--+ > > _______ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks

[Wien] 'DSTART'error

own Unknown > nn 08049C91 Unknown Unknown Unknown > 0.002u 0.002s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > error: command /usr/local/wien/wien-edit/nn nn.def failed > > why? > - Original Message - > From: "Laurence Marks" > To:

[Wien] 'DSTART'error

___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL

[Wien] core2quad processor

bandwidth, there might not be much gain in > going from 3 to 4 cores. > > Stefaan > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Depart

[Wien] hardware for wien2k

gt; Kind regards > Anne-Christine Uldry > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive

[Wien] How can I run the job on the background?

> > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northw

[Wien] structure file

> > Thanks in advance > > Bothina > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive N

[Wien] wien2k083-compiler

hang/w8/SRC_lapw2' > make: *** [rp] Error 2 > > Who can help me! thanks! > > ?c-w zhang > > > > > > 200,,? > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listin

[Wien] wien2k083-compiler

vent > SCI EMEA?Competency Center > CMU : www.hp.com/go/cmu > 5 av R. Chanas 38053 Grenoble CEDEX 9 France > > mailto: bruno.monnet at hp.com > > Phone: > Mobile: > Fax: > > +33 (0)4.76.14.17.84 > +33 (0)6.72.99.27.32 > +33 (0)1.76.72.87.02 > > > > > > _

[Wien] dstart error for defect calculation

f Nuclear Physics > Polish Academy of Sciences > ul. Radzikowskiego 152, > 31-342 Krakow, Poland > E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.a

[Wien] (no subject)

.tuwien.ac.at/mailman/listinfo/wien > > > See the Web's breaking stories, chosen by people like you. Check out Yahoo! > Buzz. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://z

[Wien] Running/starting Wien2K on Windows Vista

> Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-

[Wien] Running/starting Wien2K on Windows Vista

heochem.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 > -- Laurence Marks Department of Mater

[Wien] parallel task stops at the end of LAPW1

-mail: lyu at otf.fti.udmurtia.su, lyu at otf.pti.udm.ru > http://fti.udm.ru/content/view/25/103/lang,english/ > -- > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at &

[Wien] Segmentation faults (dstart/lapw2/maybe elsewhere)

a to modify siteconfig to test this and advise the user to set this up correctly. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-mar

[Wien] STM images

Has anyone done a careful study of how STM images depend upon convergence parameters, e.g. oversampling, step at the RMT, RKMAX, k-points etc? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208

[Wien] lapw2 SIGSEV (9.1)

nyone else seen this? ifort 10.1.018 , mkl 10.1.1.019 -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern d

[Wien] lapw2 SIGSEV (9.1)

nux. > > Ciao > Gerhard > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University > 55099 Mainz > > Von: wien-bounces at zeu

[Wien] A intherface to ATAT

t > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University

[Wien] Large charge fluctuation in hybrid calculations

? CHARGE DISTANCE?? ( 3.1100926 for atom??? 5 spin 2) > 4.2558609 > Any suggestions would be appreciated. > > Thank you. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinf

[Wien] Large charge fluctuation in hybrid calculations

-e :CHARG -e PRATT -e Pratt -e :DIS -e "MIXING SC" -e PLANE *.scf $1 | \ grep -v -e SS -e scheme | tail -40 (remove line breaks caused by the emailer). On Tue, Aug 11, 2009 at 7:24 AM, Laurence Marks wrote: > Assuming that you are using MSEC1, the fundamental reason that >

[Wien] Ghost bands - Cubic HfO2

0 ? ?0.30 ? ? ?0.000 CONT 1 > ?1 ? ?0.30 ? ? ?0.000 CONT 1 > K-VECTORS FROM UNIT:4 ? -9.0 ? ? ? 2.0 ? 149 ? red ? emin/emax/nband > > > With atoms: > Hf > Hf > O > O > O > > Thank you very much for your time! > > > Matthew Field > Physics Dept. > RMIT

[Wien] cif2struct creates an empty file

heochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-mar

[Wien] cif2struct creates an empty file

uct mcg732.cif > -bash: cif2struct: command not found > [jbaltrus at rs-003 mcg732]$ > > > --- On Fri, 8/28/09, Laurence Marks wrote: > >> From: Laurence Marks >> Subject: Re: [Wien] cif2struct creates an empty file >> To: "A Mailing list for WIEN2k users"

[Wien] cif2struct creates an empty file

___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, I

[Wien] Room Temperature Calculations

> > Love Cricket? Check out live scores, photos, video highlights and more. > Click here. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo

[Wien] failed compilation wien2k

earched the list archives for mention of this and have seen > nothing.? i have searched elsewhere and see no information regarding this. > > at the end of compilation i can run a cif2struct and it seems to function > properly. > > If anyone has any information that could be of as

[Wien] failed compilation wien2k

gt; > On Mon, Aug 31, 2009 at 11:03 AM, Laurence Marks > wrote: >> >> You need to get the non-commercial mkl libraries. >> >> 2009/8/31 Jeff DeReus : >> > I am trying to compile WIEN2K_09 and running into some issues.? I was >> > hoping >>

[Wien] failed compilation wien2k

.3 > cpu == Dual Core AMD Opteron(tm) Processor 275 > > > On Mon, Aug 31, 2009 at 11:30 AM, Laurence Marks > wrote: >> >> You need to include the appropriate path for your mkl, 64bit if you >> have, or 32bit. Without knowing exactly what mkl/OS/CPU you have it&#

[Wien] Minimization (pairhess) beta testers

I am looking for some beta testers for a slightly different form of pairhess; should be faster for minimization. Any volunteers? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847

[Wien] Minimization (pairhess) beta testers

beta testers for a slightly different form of >> pairhess; should be faster for minimization. Any volunteers? >> >> -- >> Laurence Marks >> Department of Materials Science and Engineering >> MSE Rm 2036 Cook Hall >> 2220 N Campus Drive >> Northwestern Univ

[Wien] cif2struct creates an empty file

setrmt.outputnn > setrmt.struct > setrmt.struct_nn > setrmt.struct_setrmt > > are these files normal or a part of failed coversion? > > thanks > > Jonas > > > > ___ > Wien mailing list > Wien at zeus.theoche

[Wien] Error in mixer file

? Unknown > ?998 > ?999 >?? stop error > > It seems to be the problem of data reading error. But, can anyone please > tell me why this problem is coming and how solve this? > > > Debojyoti Mukherjee > > > ___ > Wien mail

[Wien] Error in mixer file

it by deleting the *broyd* files and continuing please let me know (perhaps use my direct email). 2009/9/8 Debojyoti Mukherjee : > Dear Laurence Marks, > > ? Thank you very much for your reply. today I found the same problem > with a simple calculation at the time of initialisati

[Wien] stop error

forementioned problem. > > I also tried the example calculation of TiC as provided in the manual, > but the problem was the same. > > Sincerely I hope to hear some advice to help me out of this. > > Best regards. > > ZhengMing Sun > @AIST, JAPAN > > > > ___

[Wien] wrong ELF class: ELFCLASS32

ere were no errors during the compilation. It looks like the error is > somewhat related with the compilation. Any advice would help > thanks > > Jonas > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at &

[Wien] Bond Valence Sums

Has anyone come across a bond-valence code (not valence-bond) that is compatible with Wien2k or cif files? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847

[Wien] parallel compilation

:-L/opt/intel/mkl/10.2.1.017/lib/em64t -lmkl_lapack -lmkl > -liomp5 -lguide -lmkl_core > linuxif9:DPARALLEL:'-DParallel' > linuxif9:RP_LIBS: -L/opt/intel/mkl/10.2.1.017/lib/em64t -lmkl_lapack > -lmkl_intel_lp64 -lmkl_scalapack_lp64 -lmkl_blacs_lp64 -lmkl_sequential > -L

[Wien] mixer error

____ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern Universi

[Wien] SCF cycle stuct in LAPW1

Any suggestion and advice will be well appreciated. > Thanks in advance. > > Arun > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks

[Wien] MPI problem for LAPW2

- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-15671 ? ? ? ? ? ? FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at ? ?WWW: >> http://info.tuwien.ac.at/theochem/ >> ---

[Wien] Geometry optimization: constraint failed?

7T1, Canada > Phone: +1-807-7663350 > Fax: +1-807-3441948 > E-mail: rubelo at tbh.net > Homepage: http://www.tbrri.com/~orubel/ > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman

[Wien] FSB/Memory for i-7

Has anyone looked at what FSB/Memory speed is appropriate for i-7 based clusters? I'm going to be talking to vendors soon, and any information benchmarks from others would be useful (I will probably end up doing some myself). -- Laurence Marks Department of Materials Science and Engineerin

[Wien] High Temperature DFT

_ >> Wien mailing list >> 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 > > --

[Wien] password problem

Physics, Royal Institute of Technology (KTH), >> AlbaNova University Center, SE-10691 Stockholm, Sweden >> fax +46 8 5537 8216, voice +46 8 5537 8171, >> home page http://www.theophys.kth.se/~jru >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >>

[Wien] password problem cont'd

eophys.kth.se/~jru > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall

[Wien] Converging Gmax

id. >> > > -- > ----- > Peter Blaha > Inst. Materials Chemistry, TU Vienna > Getreidemarkt 9, A-1060 Vienna, Austria > Tel: +43-1-5880115671 > Fax: +43-1-5880115698 > email: pblaha at theochem.tuwien.ac.at >

[Wien] Segmentation fault in pairhess with constrains

gional Research Institute > 290 Munro St > Thunder Bay, ON > P7A ?7T1, Canada > Phone: +1-807-7663350 > Fax: +1-807-3441948 > E-mail: rubelo at tbh.net > Homepage: http://www.tbrri.com/~orubel/ > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus

[Wien] [Wien2k Users] Structure Generation of Solid Solution in Wien2k

> Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-

[Wien] some comments on parallel execution of wien2k

$mpirun | sed -e "s^_NP_^$number_per_job[$p]^" -e > "s^_HOSTS_^.machine$p^" -e "s^_EXEC_^$WIENROOT/${exe} ${def}_$loop.def^"`)? > and > ?(cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) >>.time1_$loop &? > > similar to mpi execution. > In the same fash

[Wien] some comments on parallel execution of wien2k

ber_per_job[$p]^" -e > "s^_HOSTS_^.machine$p^" -e "s^_EXEC_^$WIENROOT/${exe} ${def}_$loop.def^"`)? > and > ?(cd $PWD;$t $ttt;rm -f .lock_$lockfile[$p]) >>.time1_$loop &? > > similar to mpi execution. > In the same fashion, in lapw2para instead

[Wien] Concerning use of pairhess and case.inpair

vided at the start of case.outputeig. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.nort

[Wien] openmpi bugs

es). In my limited experience with openmpi it is lapw0_mpi which has most issues. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northw

[Wien] Parallel calculation with Dual Quad Core Processors

ould I edit .machines? If so, How to > edit .machines? Any suggestion is greatly appreciated. > > > > Best regards, > > Chao Ma > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuw

[Wien] some comments on parallel execution of wien2k

fic number of processors is > related to the "if then else" structure around this line. > > Regards > Andres Saul > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listi

[Wien] Problem Energy Sep LAPW2 ACTUALLY MKL PROBLEM

; NbFe2Super222NM.weigh_3 >>>>> >>>>> >>>>> >>>>> ? ? ? ? ? ? ? ? ? ?writing >>>>> NbFe2Super222NM.weigh_4 >>>>> >>>>> >>>>> >>>>> ? ? ? ? ? ? ? ? ? ?writing >&g

[Wien] Running on Teragrid (queenbee.loni-lsu)

un the straight mpi benchmark. N.B., has anyone got mvapich2 and/or mpich2 working with mkl for larger mpi jobs? -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax:

[Wien] Running on Teragrid (queenbee.loni-lsu)

n a > regular basis. It is very stable. I used maximum 256 cores and can provide > further details, if necessary. > > Oleg > > -- > Oleg Rubel, PhD > Thunder Bay Regional Research Institute > Homepage: http://www.tbrri.com/~orubel/ > >>>> Laurence Marks 01/10/1

[Wien] Space group 185 HoMnO3

n mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996

[Wien] "Word too long" error (lapw1para)

Has anyone every seen this, looks like it occurs (for me) with 512 cores in lapw1para. Presumably some csh limits. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax

[Wien] "Word too long" error (lapw1para)

Word too long. > > Has anyone run into this? ?I will summarize. > > Thanks > Dave > > > Ciao > Gerhard > > > Dr. Gerhard H. Fecher > Institut of Inorganic and Analytical Chemistry > Johannes Gutenberg - University >

[Wien] MPI segmentation fault

e how to fix this problem. > > > Thanks, > Fhokrul > > > Hotmail: Powerful Free email with security by Microsoft. Get it now. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > htt

[Wien] MPI segmentation fault

ation fault). >> > >> > ?? Since many of you have experience in running large systems with MPI, >> > I am >> > wondering if >> > anyone can suggest me how to fix this problem. >> > >> > >> > Thanks, >> > Fhokrul >> > >> > ___

[Wien] MPI segmentation fault

Also, in 3) while still on the node do which lapw0_mpi which mpirun And include this information. On Thu, Jan 28, 2010 at 8:01 AM, Laurence Marks wrote: > We need a bit more information than this. > > 1) Please do "ompi_info " and paste the output to the end of your >

[Wien] MPI segmentation fault

basic, is it a bug in lapw2_mpi (postded a few weeks ago), or elsewhere? On Thu, Jan 28, 2010 at 8:04 AM, Laurence Marks wrote: > Also, in 3) while still on the node do > which lapw0_mpi > which mpirun > > And include this information. > > On Thu, Jan 28, 2010 at 8:01 AM,

[Wien] Fwd: MPI segmentation fault

t; /sw/pkg/intel/11.1.064//lib/intel64/libifcoremt.so.5 (0x2ab562b61000) ? ? ? ?libintlc.so.5 => /sw/pkg/intel/11.1.064//lib/intel64/libintlc.so.5 (0x2ab562e05000) -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern Un

[Wien] Fwd: MPI segmentation fault

- > mpirun noticed that process rank 0 with PID 8837 on node mn117.local exited > on signal 9 (Killed). > > stacksize: > > ?[eishfh at milleotto s110]$ ulimit -a > > file locks? (-x) unlimited > > -- Laurence Marks Department of Materials Science and

[Wien] Problems of HCP Tb (The fifth time)

is is a better model of the physics (it might not be). > Stefaan > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Scie

[Wien] Installation problem in pairhess - AIX

ge line 293 of constrain.f to read t=Enormal/max(0.0005D0,w2(k)) > > > Do you know how to resolve these problems? > > Best regards > Ravi > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > ht

[Wien] lapw0_mpi (MPI_Bcast) bug

) it1=it1+ibbuff enddo if(it1 .lt. nkk)then it2=nkk-it1+1 call MPI_Bcast(potk(it1), it2, MPI_DOUBLE_COMPLEX , 0,MPI_COMM_WORLD , ierr) endif call MPI_BARRIER(MPI_COMM_WORLD,ierr) #endif -- Laurence Marks Department of Materials Science and Engineering MSE Rm

[Wien] lapw0_mpi (MPI_Bcast) bug

Yes, thanks, that was a typo. On Wed, Feb 3, 2010 at 2:01 AM, Pawel Lesniak wrote: > W dniu 02.02.2010 20:21, Laurence Marks pisze: >> >> There is a bug in some mpi implementations that can lead to a SIGSEV >> in lapw0_mpi for large problems. The symptom is a SIGSEV at

[Wien] lapw0_mpi (MPI_Bcast) bug

sending it too all nodes is a little inefficient On Wed, Feb 3, 2010 at 6:34 AM, Laurence Marks wrote: > Yes, thanks, that was a typo. > > On Wed, Feb 3, 2010 at 2:01 AM, Pawel Lesniak > wrote: >> W dniu 02.02.2010 20:21, Laurence Marks pisze: >>> >>> There is a

[Wien] [Wien2k Users] SGE Queuing System

> > > Kindly reply. > > Suddhasattwa Ghosh > > > > > > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department o

[Wien] [Wien2k Users] SGE Queuing System

un the scf >> cycle >> (or min_lapw) from the command line. >> >> >> >> Ghosh SUDDHASATTWA schrieb: >>> Thanks Marks for the reply. >>> That means if we configure Wien2k by mpi parallel, then by clicking the >>> parallel option in w2web, it is

[Wien] nonzero energy for zero-electron system

?ski Institute of Nuclear Physics > Polish Academy of Sciences > ul. Radzikowskiego 152, > 31-342 Krakow, Poland > E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com > ___ > Wien mailing list > Wien at zeus.theochem.tuwie

[Wien] Force calculations: a problem with Bi

hem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-ma

[Wien] parallel wien2k

> > > > and the .machines file is as follows: > > > > # > > lapw0:nx1? nx1? nx62? nx62 > > lapw1:nx1? nx1? nx62? nx62 > > lapw2:nx1? nx1? nx62? nx62 > > 1:nx1 > > 1:nx1 > > 1:nx62 > > 1:nx62 > > granularity:1 > > extrafine:1 >

[Wien] volume optimization and force minimization

ers. > Thanks in advance. > regards, > Shamik Chakrabarti > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Scien

[Wien] volume optimization and force minimization

No, you cannot compare energies with/without spin-orbit, they are different physics. You could optimize the volume after adding it in (not internal co-ordinates) and this would be reasonable to do. 2010/2/24 shamik chakrabarti : > Dear?Laurence Marks

[Wien] Bad formation energies for the charged vacancies

nces > ul. Radzikowskiego 152, > 31-342 Krakow, Poland > E-mail: Yurii.Natanzon at ifj.edu.pl, yurko.natanzon at gmail.com > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/l

[Wien] volume optimization and force minimization

Sorry, I am not an expert on Fe although I think you only want spin-orbit for heavy atoms. 2010/2/24 shamik chakrabarti : > Dear Laurence Marks Sir, > ?? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? We are doing calculation on a system > which has Fe atom as the most atomic numbered atom. Other a

[Wien] Bad formation energies for the charged vacancies

a shift does not matter, since it will be > canceled by the sum of > eigenvalues, but when adding the constant background it matters. > > Thus, this correction term depends on RMT ? > > At the moment I'm not sure how I should continue. I think in other codes > such a corr

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