[Pw_forum] Problem with QE4.0.3
On Mar 25, 2012, at 21:35 , Ajit Vallabhaneni wrote: > I am getting a new error now which i think is associated with lapack look into the make.sys that works: it should be sufficient to copy a few variables, like BLAS_LIBS and LAPACK_LIBS, into the make.sys that doesn't work. Yours is a problem with MKL, not with the code itself. P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problem with QE4.0.3
If you have installed ifort and MKL, then you can add ifort into environment
variables. For example, the 64bit ifort installed in /opt/intel, by writing
source /opt/intel/bin/compilervars.sh intel64 into your ${HOME}/.bashrc
software will find MKL automaticly.
BTW, lmkl_lapack.so is looked from an old version of ifort or mkl.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-03-25 21:44:20,"Ajit Vallabhaneni" wrote:
>Dear users,
>
> I am trying to install QE V4.0.3 for some purpose although i
> installed V4.3.2 before. I followed the same procedure as 4.3.2
> (./configure-> make PW,PH) after loading the same modules. I am able to
> generate the pw.x and ph.x files but they are not working properly.
>
>
>[avallabh at hansen-fe00 bin]$ ./pw.x
>./pw.x: error while loading shared libraries: libmkl_lapack.so: cannot open
>shared object file: No such file or directory
>
>
> Please let me know how should i fix this. I didnot have this problem
> with V4.3.2.
>
>
>Thanks
>Ajit
>___
>Pw_forum mailing list
>Pw_forum at pwscf.org
>http://www.democritos.it/mailman/listinfo/pw_forum
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20120325/17caa790/attachment.htm
[Pw_forum] New version of Quantum ESPRESSO (v0.6, r8825) has been released
Dear all, a new version of Quantum ESPRESSO (v0.6, r8825) has been released! The new tar.gz is here: http://qe-forge.org/frs/shownotes.php?release_id=113 Even if this release is marked as a beta, we are working really hard to consolidate the package and deliver new functionalities. We reinforced some fall-back strategies (like switch to CPU-only computation if CPU-GPU fails or cannot run) and we improved other CUDA parts. Moreover this is the last version compatible with Quantum ESPRESSO v4.3.2 because the new Quantum ESPRESSO v5.0 is expected to be released soon! Me and Ivan Girotto would thank all the people that directly or indirectly helped us by providing several input files that we used to validate the GPU code and discover/solve bugs. Some people asked when also the Car-Parrinello package will be GPU accelerated. If everything will go smooth in the next months, a first version will be available no later than September. Feedbacks and suggestions are always welcome (-: Regards, Filippo -- Filippo SPIGA ?Nobody will drive us out of Cantor's paradise.? ~ David Hilbert -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120325/9a2d64a0/attachment.htm
[Pw_forum] neb error
On Mar 25, 2012, at 17:41 , Ihsan Erikat wrote: > We run several parallel jobs by using pw.x , and they work well. > Why it does not work well for neb.x. I cannot know why, I didn't compile the code on your machine. What I know for sure is that your output exhibits the typical behaviour of the serial code run in parallel (no initial message stating the number of processes, multiple copies of output) P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problem with QE4.0.3
Dr. paolo, Thanks a lot. It worked finally. Thanks Ajit
[Pw_forum] Problem with QE4.0.3
Dr. Zhe, I am getting a new error now which i think is associated with lapack. (It's not showing any errors while compiling, only during run time, it is showing errors). Please let me know how to fix it. [avallabh at steele-fe02 bin]$ ./pw.x < scf.in Program PWSCF v.4.0.3 starts ... Today is 25Mar2012 at 15:31:13 Parallel version (MPI) Number of processors in use: 1 For Norm-Conserving or Ultrasoft (Vanderbilt) Pseudopotentials or PAW Current dimensions of program pwscf are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 4 Max angular momentum in pseudopotentials (lmaxx) = 3 ./pw.x: symbol lookup error: ./pw.x: undefined symbol: dgetrf_ Thanks Ajit
[Pw_forum] neb error
On Mar 25, 2012, at 15:16 , Ihsan Erikat wrote: > Does anyone know what might cause this behavior? you are running in parallel a code compiled for serial execution P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] error in reading namelist system
Dear Gabriele:
I am afraid it has to be if one wanted to calculate electron-phonon
interactions, although la2F is not mentioned in INPUT_PW and PWgui. This
parameter helps to form a la2F data file in outdir from SCF and will be used by
ph.x once setting elph = .true.
--
GAO Zhe
CMC Lab, Materials Science & Engineering Department,
Seoul National University, South Korea
At 2012-03-23 00:54:04,"Gabriele Sclauzero"
wrote:
Dear Elie,
are you sure that this la2F keyword is part of the pw.x namelist?
Anyway, it's always good practice to specify which version of QE you are using
as well as the compiler.
If you are using version 4.3.2 with some versions of the Intel 12.x.x compiler,
there could be some problems with the new handling of the input files.
Indeed, what I have observed is that lines longer than 80 characters are split
when the original input is copied to the input_tmp.in file.
This can possibly lead to a wrong interpretation of your input.
Is this the case for you?
HTH
GS
Il giorno 22/mar/2012, alle ore 15.07, Elie M ha scritto:
Dear all,
I am trying to run an scf calculation but the code complains:
" from read_namelists : error #19
reading namelist system"
I have checked into my but could not find anything wrong.
"
prefix='elphmono',
calculation='scf',
restart_mode='from_scratch',
verbosity='high',
tprnfor=.true.,
pseudo_dir = '/home_cluster/fis718/eliemouj/espresso-4.3.2/pseudo',
outdir='/home_cluster/fis718/eliemouj/espresso-4.3.2/monographene/MONODIR',
/
ibrav= 4, celldm(1) =4.608737, celldm(3)=4.53666, nat=2, ntyp= 1, ecutwfc
=32, occupations='smearing', smearing='methfessel-paxton', degauss=0.01,
la2F=.true.
/
conv_thr=1.D-9,
mixing_beta=0.1D0,
/
ATOMIC_SPECIES
C 12.0107 C.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
C 0.00 0.00 0.00
C 0.33 -0.33 0.00
K_POINTS {automatic}
50 50 1 0 0 0 "
Can anyone spot anything wrong with it. Thank you all
Elie Moukaes
University of Nottingham
NG7 2RD
UK
___
Pw_forum mailing list
Pw_forum at pwscf.org
http://www.democritos.it/mailman/listinfo/pw_forum
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-- next part --
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20120325/6096e0d8/attachment-0001.htm
[Pw_forum] error in reading namelist system
How about adding a "," after la2F = .true. as: ... la2F = .true. , / -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-03-22 23:17:54,"Elie M" wrote: There is nothing wrong with the pseudo_dir or outdir otherwise it would have complained that the directory does not exist. This is really weird. I cannot find any errors in the part Elie > Date: Thu, 22 Mar 2012 10:25:38 -0400 > From: avallabh at purdue.edu > To: elie.moujaes at hotmail.co.uk > CC: pw_forum at pwscf.org > Subject: Re: [Pw_forum] error in reading namelist system > > Elie, > > I am able to run your script with out any errors. Please check the names of > pseudo_dir and out_dir in your file. > > Thanks > Ajit -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120325/9ef7e8f1/attachment.htm
[Pw_forum] error in reading namelist system
On Mar 25, 2012, at 6:09 , GAO Zhe wrote: > How about adding a "," after la2F = .true. it will have no effect P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
[Pw_forum] Problem with QE4.0.3
Dear users, I am trying to install QE V4.0.3 for some purpose although i installed V4.3.2 before. I followed the same procedure as 4.3.2 (./configure-> make PW,PH) after loading the same modules. I am able to generate the pw.x and ph.x files but they are not working properly. [avallabh at hansen-fe00 bin]$ ./pw.x ./pw.x: error while loading shared libraries: libmkl_lapack.so: cannot open shared object file: No such file or directory Please let me know how should i fix this. I didnot have this problem with V4.3.2. Thanks Ajit
[Pw_forum] neb error
Dear Paolo We run several parallel jobs by using pw.x , and they work well. Why it does not work well for neb.x. ? PS: we use the following command: ? mpirun -np 7 ./neb.x -inp? neb2 > neb2.out & ? Thanks in advance ? Ihsan Erikat ? Jerash University, Jordan ? ? --- On Sun, 3/25/12, Paolo Giannozzi wrote: From: Paolo Giannozzi <giann...@democritos.it> Subject: Re: [Pw_forum] neb error To: "Ihsan Erikat" Cc: "PWSCF Forum" Date: Sunday, March 25, 2012, 9:34 AM On Mar 25, 2012, at 15:16 , Ihsan Erikat wrote: > Does anyone know what might cause this behavior? you are running in parallel a code compiled for serial execution P. --- Paolo Giannozzi, Dept of Chemistry, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120325/c2f55214/attachment.htm
[Pw_forum] neb error
e_scf.f90 neb.x? 004139BF? path_base_mp_sear 879? path_base.f90 neb.x? 004060D0? MAIN__??? 186? neb.f90 neb.x? 004054BC? Unknown?? Unknown? Unknown libc.so.6? 003A38C1D994? Unknown?? Unknown? Unknown neb.x? 004053C9? Unknown?? Unknown? Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 16, file "Unknown" Image? PC??? Routine??? Line??? Source neb.x? 009408CA? Unknown?? Unknown? Unknown neb.x? 0093F445? Unknown?? Unknown? Unknown neb.x? 008DDF96? Unknown?? Unknown? Unknown neb.x? 00878C45? Unknown?? Unknown? Unknown neb.x? 00878401? Unknown?? Unknown? Unknown neb.x? 0086FCBD? Unknown?? Unknown? Unknown neb.x? 00446386? close_files_?? 42? close_files.f90 neb.x? 0040? compute_scf_IP_do 407? compute_scf.f90 neb.x? 00406682? compute_scf_? 150? compute_scf.f90 neb.x? 004139BF? path_base_mp_sear 879? path_base.f90 neb.x? 004060D0? MAIN__??? 186? neb.f90 neb.x? 004054BC? Unknown?? Unknown? Unknown libc.so.6? 003A38C1D994? Unknown?? Unknown? Unknown neb.x? 004053C9? Unknown?? Unknown? Unknown forrtl: No such file or directory forrtl: severe (28): CLOSE error, unit 16, file "Unknown" Image? PC??? Routine??? Line??? Source neb.x? 009408CA? Unknown?? Unknown? Unknown neb.x? 0093F445? Unknown?? Unknown? Unknown neb.x? 008DDF96? Unknown?? Unknown? Unknown neb.x? 00878C45? Unknown?? Unknown? Unknown neb.x? 00878401? Unknown?? Unknown? Unknown neb.x? 0086FCBD? Unknown?? Unknown? Unknown neb.x? 00446386? close_files_?? 42? close_files.f90 neb.x? 0040? compute_scf_IP_do 407? compute_scf.f90 neb.x? 00406682? compute_scf_? 150? compute_scf.f90 neb.x? 004139BF? path_base_mp_sear 879? path_base.f90 neb.x? 004060D0? MAIN__??? 186? neb.f90 neb.x? 004054BC? Unknown?? Unknown? Unknown libc.so.6? 003A38C1D994? Unknown?? Unknown? Unknown neb.x????? 004053C9? Unknown?? Unknown? Unknown tcpu =? 63774.0??? self-consistency for image?? 3 (END)? ?Does anyone know what might cause this behavior? Dr.Ihsan Erikat Jerash University-Jordan ?? ? -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120325/fb02cdb5/attachment-0001.htm
[Pw_forum] Consideration of Temperature in equilibrium system(T=0, P=0)
Dear Dr. Stefano and Dr. Nicola Marzari thanks for your quick reply. Actualy i have calculated the Helmholtz free energy (F) which is given as F(V, T) = E0(V) + Fvib (V, T). The Fvib(V, T) is calculated by PH/fqha.x utility and E0(V) is the equilibrium ground state energy which is calculated by pw.x. it is stated in a research paper>>>>For a given T and V, the equilibrium state of the crystal is determined by minimising F with respect to all possible degrees of freedom. The equation of state (pressure (P) versus V) of the system is obtained by equating P to minus the derivative of F with respect to V at constant T, or P = ? (?F/?V)T <<<<<< Sir i was tried for QHA package in QE as given paper http://arxiv.org/abs/1112.4977v1 , it is using the QHA pakage which is not well understood by me and also this was giving wrong result but it was ok with PH/fqha.x. Please show me the ray of light regarding Helmholtz free energy (F) which is the base root of all thermodynamics property describe by one paper http://iopscience.iop.org/0953-8984/24/3/035401 for your kind reference. Any comment in any form is appreciable. 2012/3/24 Nicola Marzari > > Here it is: > > http://arxiv.org/abs/1112.**4977v1 <http://arxiv.org/abs/1112.4977v1> > Thermal properties of materials from ab-initio quasi-harmonic phonons > Stefano Baroni, Paolo Giannozzi, Eyvaz Isaev > >nicola > > > > On 24/03/2012 05:35, bramha pandey wrote: > >> Dear All, >> I want to incorporate the temperature effect in my calculation. As i >> know for this purpose firstly i have to compute the free energy and then >> this free energy is added to the ground state total energy(T=0,P=0). >> then by the equation of state we have to find out the lattice parameter. >> But i am wonder if i am trying to fit eos, it will give the equilibrium >> lattice parameter not the temperature dependent lattice parameter. >> Please let me know whether i am proceeding wrong way if so then how can >> i obtained my lattice parameter which is dependent upon temperature? >> Any type of help is highly appreciable . >> >> -- >> Thanks and Regards >> Bramha Prasad Pandey >> GLA University, Mathura. >> INDIA. >> >> >> >> __**_ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/**mailman/listinfo/pw_forum<http://www.democritos.it/mailman/listinfo/pw_forum> >> > > > -- > > --**--**-- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > -- Thanks and Regards Bramha Prasad Pandey GLA University, Mathura. INDIA. -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120325/535c17f4/attachment.htm
