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testplu.scf.in Topics Lattice Dynamics × 75 Questions 212 Followers Follow Condensed Matter Theory × 200 Questions 7,507 Followers Follow DFT Calculations × 714 Questions 4,651 Followers Follow Energy Engineering × 185 permalinkembedsaveparentgive gold[–]AltoidNerd[S] 0 points1 point2 points 1 year ago(2 children)Your example isnt working for some reason, same old shit. When running on 4 processors (2 nodes), the error message in the output looks: ************************************************************************ **** **** **** CPV: variable-cell Car-Parrinello molecular dynamics **** **** using ultrasoft Vanderbilt pseudopotentials - v.2.1.1 You probably want to compile it with MPI as well, so you can run jobs across multiple compute nodes.

Your cache administrator is webmaster. Agapito PHYSICAL REVIEW X 5, 011006 (2015) ... ] then they show how to do and some values.  The valence configurations of the atoms were 4s2 3d10 for Zn, 2s2 2p4 If someone know where I was wrong please correct me!!! Skip to site navigation (Press enter) [Pw_forum] from read_namelists : error # 17 Paolo Giannozzi Sat, 8 Dec 2012 09:14:33 +0100 On Dec 8, 2012, at 8:43 , Stefano Baroni wrote:

Udine, via delle Scienze 208, 33100 Udine, ItalyPhone +39-0432-558216, fax +39-0432-558222 robinshy 2012-12-08 08:45:06 UTC PermalinkRaw Message Thank you so much for your response, Paolo! permalinkembedsaveparentgive gold[–]AltoidNerd[S] 0 points1 point2 points 1 year ago(17 children)error message: $ gipaw.x < quartz-efg.in > quartz-efg.out STOP 1 $ cat quartz-efg.out Program QE v.5.1.1 starts on 14Jan2015 at 18:36:33 This program is Udine, via delle Scienze 208, 33100 Udine, ItalyPhone +39-0432-558216, fax +39-0432-558222 robinshy 2012-12-08 08:16:20 UTC PermalinkRaw Message Sorry for interrupt you and maybe I'm not that professional! reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 1 from read_namelists : error # 1 reading namelist control reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...

The error message was: %%%%%%%%%%%%%%%%%%%%%%%%%%% from read_namelists : error # 17 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%% I runned the input file in a NFS-shared directory, and set the scratch to a local Giannozzi et al., J. URL: /pipermail/attachments/20041211/f4d5c0aa/attachment.htm Previous message: [Pw_forum] small bug in restart.f90 Next message: [Pw_forum] error in making cp Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] Udine, via delle Scienze 208, 33100 Udine, ItalyPhone +39-0432-558216, fax +39-0432-558222_______________________________________________Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum_______________________________________________Pw_forum mailing listPw_forum at pwscf.orghttp://pwscf.org/mailman/listinfo/pw_forum---Stefano Baroni - http://stefano.baroni.me, stefanobaroni (skype)on leave of absence from SISSA, Trieste, presently

Could you give me an advice? More details at http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO Parallel version (MPI), running on 16 processors R & G space division: proc/pool = 16 Current dimensions of program PWSCF are: Max number of different atomic species Alexander, I tried using HSE function on my calculation. and the file 'CRASH' looks: %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from read_namelists : error # 0 reading namelist control %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 3 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% task # 0 from read_namelists : error

In "cards", you can introduce a comment by setting a hashas first character.Unfortunately namelists follow a different logic: comments areintroduced by a "!", exactlyas in fortran code. If your submission does not appear, please message the moderators! permalinkembedsaveparentgive gold[–]plus 0 points1 point2 points 1 year ago(12 children)Do me a favor and try running this through pw.x: https://dl.dropboxusercontent.com/u/45069517/qetest.tar.gz It took me about 30 seconds on 16 processors (which is probably overkill). You won't be able to vote or comment. 123I need a compiler (self.fortran)submitted 1 year ago by AltoidNerdI'm trying to compile quantum espresso and gfortran isnt cutting it.

More details athttp://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSOParallel version (MPI), running on 8 processorsR & G space division: proc/pool = 8Current dimensions of program PWSCF are:Max number of different atomic species (ntypx) = 10Max number of permalinkembedsavegive gold[–]AltoidNerd[S] 0 points1 point2 points 1 year ago(19 children)I'm encountering an error running pw.x about xml parsing that the documentation page says could be caused by the compiler. I want to ask, in case of hybrid calculation it takes so much time. COLLECT_GCC=gfortran COLLECT_LTO_WRAPPER=/usr/lib/gcc/x86_64-linux-gnu/4.8/lto-wrapper Target: x86_64-linux-gnu Configured with: ../src/configure -v --with-pkgversion='Ubuntu 4.8.2-19ubuntu1' --with-bugurl=file:///usr/share/doc/gcc-4.8/README.Bugs --enable-languages=c,c++,java,go,d,fortran,objc,obj-c++ --prefix=/usr --program-suffix=-4.8 --enable-shared --enable-linker-build-id --libexecdir=/usr/lib --without-included-gettext --enable-threads=posix --with-gxx-include-dir=/usr/include/c++/4.8 --libdir=/usr/lib --enable-nls --with-sysroot=/ --enable-clocale=gnu --enable-libstdcxx-debug --enable-libstdcxx-time=yes --enable-gnu-unique-object --disable-libmudflap --enable-plugin --with-system-zlib --disable-browser-plugin

Many thanks ! < this is my scf.in file > testplu.scf.in Mar 23, 2016 Jaafar Jalilian · Islamic Azad University Kermanshah Branch Dear Nga, Please study these papers before any calculations. Got a question you need answered quickly? Phys.:Condens. permalinkembedsaveparentgive goldaboutblogaboutsource codeadvertisejobshelpsite rulesFAQwikireddiquettetransparencycontact usapps & toolsReddit for iPhoneReddit for Androidmobile websitebuttons<3reddit goldredditgiftsUse of this site constitutes acceptance of our User Agreement and Privacy Policy (updated). © 2016 reddit inc.

Butrecently , when I use it as usual to do a vc-relax, an accident mistake came out. http://journals.aps.org/prb/abstract/10.1103/PhysRevB.82.205102 http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.102.226401 http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.155109 Best Regards Jaafar Mar 24, 2016 Nga Do · Vietnam Academy of Science and Technology Thank you very much, Mr. You probably have the Intel compilers available which may be more performant, and you probably have the Intel Math Kernel Libraries (MKL) available which will definitely make it more performant. I cant get pw.x to work either in any of the examples.

The system returned: (22) Invalid argument The remote host or network may be down. If none of the above applies and the code stops at the first namelist ("control") and you are running in parallel: your MPI libraries might not be properly configured to allow Can anyone give me a help! What > are they intended for? > comments.

All rights reserved.REDDIT and the ALIEN Logo are registered trademarks of reddit inc.πRendered by PID 31721 on app-531 at 2016-10-16 01:48:58.728721+00:00 running 57dd115 country code: DE. Any advice would be greatly appreciated. In "cards", you can introduce a comment by setting a hashas first character.Unfortunately namelists follow a different logic: comments areintroduced by a "!", exactlyas in fortran code. I realized a few days ago that this piece ofinformation wasn't writtenanywhere in the documentatonP.---Paolo Giannozzi, Dept of Chemistry&Physics&Environment,Univ.

Granted, there are situations where Intel gets insane edge, but I never stumbled onto them in place where grid with Intel compiler was not a viable option. Also note that input data files containing ^M (Control-M) characters at the end of lines (typically, files coming from Windows PC) may yield error in reading. IRC: freenode, #fortran created by [deleted]a community for 7 yearsmessage the moderatorsMODERATORSrd4EngineerSpeculaterimsittingdownScientistabout moderation team »discussions in /r/fortran<>X3 points · 3 comments Trying to open a file based on the extension rather than the file name3 points · 7 Butrecently , when I use it as usual to do a vc-relax, an accident mistakecame out.

Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. It is so helpful to me and I think this problem will be incoutered in the future for other users!Robin HuangDepartment of Physics , Tongji UniversityNo.1239, Siping Road, Shanghai, China2012-12-08robinshy????Paolo Giannozzi?????2012-12-08