[Pw_forum] Electron-Phonon Calc with Spin-Orbit
Dear all,
Pls could someone help me figure out why I get the following error after a
while of electron-phonon calculation.
%%
Error in routine lint (10):
cannot remap grid on k-point list
%%
I run an scf calculation followed by a phonon calculation. The SCF test
input is:
&CONTROL
calculation='scf',
outdir = './ph'
prefix='calc',
pseudo_dir = '/home/oakinojo/pseudo/',
verbosity='high',
wf_collect=.true.
/
&SYSTEM
ibrav=2,
celldm(1)=10.2247072956
nat=2,
ntyp=1,
ecutwfc=20.0d0,
! ecutrho=500.0d0,
occupations = 'smearing',
smearing = 'mv',
degauss = 0.04,
la2F=.true.,
lspinorb=.true.
noncolin=.true.
starting_magnetization(1) = -0.5
nosym=.true.
/
&ELECTRONS
diagonalization='david',
conv_thr=1d-08,
mixing_mode='plain',
mixing_beta=0.700d0,
/
ATOMIC_SPECIES
Si 28.085500d0 Si.rel-pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS {alat}
Si 0.00d0 0.00d0 0.00d0
Si 0.25d0 0.25d0 0.25d0
K_POINTS {automatic}
16 16 16 0 0 0
The input for the Phonon Calculation:
&inputph
tr2_ph=1.0d-14,
prefix='calc',
fildvscf='inalsbdv',
amass(1)=28.085500d0
outdir = './ph',
fildyn='inalsb.dyn',
electron_phonon='interpolated',
el_ph_sigma=0.005,
el_ph_nsigma=10,
trans=.true.,
ldisp=.true.,
nq1=4, nq2=4, nq3=4
/
Any help will be appreciated.
Thank you.
Omololu Akin-Ojo
Department of Physics, University of Ibadan, Nigeria
and
African University of Science and Technology (AUST), Abuja, Nigeria
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[Pw_forum] Summer school: ASESMA 2014
Dear all, The third African School series on Electronic Structure Methods and Applications (ASESMA2014) will be held 9th -- 21st of June, 2014 in Abuja, Nigeria. Please register on http://agenda.ictp.it/smr.php?2623 for the school. (Note: Deadline for requesting participation is Sunday/9th/March/2014) This school is "planned on a biennial basis ... and emphasize the theory and computational methods for predicting and understanding properties of materials at the fundamental level of electronic structure". The 2014 school will focus on: Optical properties with TDDFT and GW; Quantum Monte Carlo, and Molecular Dynamics. Both lectures and hands-on computational sessions are included. Some of the planned speakers/lecturers include: Prof. Richard Martin (UIUC, Illinois and Stanford Univ., USA) Prof. Nithaya Chetty (Univ. of Pretoria, South Africa) Prof. George Amolo (Chepkoilel Univ., Eldoret, Kenya) Prof. Sandro Scandolo (ICTP, Trieste, Italy) Prof. Mark Casida (Universit? Joseph Fourier, Grenoble, France) Prof. Daniel Joubert (Univ. of the Witwatersrand, South Africa) Prof. Renata Wentzcovitch (Univ. of Minnesota, USA) Prof. Ryo Maezono (AIST, Japan) Pls spread the word! Best, Omololu Akin-Ojo, Theoretical Physics Department, African University of Science and Technology (AUST), Km 10 Airport Rd, Galadimawa, Abuja NIGERIA -- next part -- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140224/44a078f8/attachment.html
[Pw_forum] pw.x seg. faults with EXX
Thank you, Naphtaly, I think I understand your explanation.
It will be nice if the program prints out an appropriate error message
instead of seg-faulting -- this way, others users do not waste their
time trying to fix the problem like I did.
Thanks again.
o.
On Thu, Aug 4, 2011 at 3:07 PM, naphtaly moro
wrote:
> Dear Omolou
> It is because one sets the ecutrho to greater than for for ultrasoft PP, but
> since EXX as implemented in QE uses normconserving pp it is not hence
> necessary to increase the ecutrho to more than 4
> Kind Regards
> ==
> OUMA, Cecil Naphtaly Moro
> PhD. Student
> Physics Department, University of Pretoria, South Africa
> Office 5-61, NW-1 Building
> Cell: +27 721385182
> ==
>
> "Clouds are not spheres, mountains are not cones, coastlines are not
> circles,
> and bark is not smooth, nor does lightning travel in a straight line." -
> Benoit Mandelbrot
>
>
>
> On Thu, Aug 4, 2011 at 1:04 PM, wrote:
>>
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>>
>> ? 1. Error (gulzar ahmed)
>> ? 2. problem in K_point selection. (Mahdi Faqieh nasiri)
>> ? 3. problem in K_Point selection. (Mahdi Faqieh nasiri)
>> ? 4. anyone meets the problem like this? (Robin H)
>> ? 5. About abbrevations of thermo.f (zafar rasheed)
>> ? 6. pw.x seg. faults with EXX (Omololu Akin-Ojo)
>> ? 7. Re: pw.x seg. faults with EXX (Omololu Akin-Ojo)
>>
>>
>> --
>>
>> Message: 1
>> Date: Thu, 4 Aug 2011 13:02:47 +0530
>> From: gulzar ahmed
>> Subject: [Pw_forum] Error
>> To: Pw_forum at pwscf.org
>> Message-ID:
>>
>> ?
>> Content-Type: text/plain; charset="iso-8859-1"
>>
>> I am getting error in Error: Function 'waveunit' at (1) has no IMPLICIT
>> type
>>
>> --
>> GUL AHMED
>> (M) 99820-94533
>> Save trees. Print Only When Necessary
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>> Message: 2
>> Date: Thu, 4 Aug 2011 01:18:24 -0700 (PDT)
>> From: Mahdi Faqieh nasiri
>> Subject: [Pw_forum] problem in K_point selection.
>> To: "pw_forum at pwscf.org"
>> Message-ID:
>> ? ? ? ?<1312445904.30602.YahooMailNeo at web43145.mail.sp1.yahoo.com>
>> Content-Type: text/plain; charset="utf-8"
>>
>> Dear all,
>>
>> I have an error in output file for scf calculation,?
>>
>>
>> ? ? ? ? k( ? 24) = ( ?-0.4285714 ? 0.4123930 ? 0.000), wk = ?
>> 0.0816327
>> ? ? ? ? k( ? 25) = ( ?-0.4285714 ?-0.0824786 ? 0.000), wk = ?
>> 0.0816327
>>
>> ? ? ?G cutoff = ? 83.6540 ?( ?23611 G-vectors) ? ? FFT grid: ( 20, 20,160)
>> ? ? ?G cutoff = ? 57.9143 ?( ?13733 G-vectors) ?smooth grid: ( 15, 15,135)
>> rank 3 in job 24 ?mzmr-desktop_51851 ? caused collective abort of all
>> ranks
>> ? exit status of rank 3: killed by signal 11?
>>
>>
>> how can i fix this error?
>> I think it appear from wrong ?k_point? and ?ecutwfc?.
>> The following is a k_point and ecutwfc:
>>
>> ecutwfc =50 ,
>> ecutrho = 300 ,
>>
>> K_POINTS {automatic}
>> 7 ?6 ?1 ? ? 0 ?0 ?0
>>
>> Can anyone help me?
>>
>> Thanks in advance.
>> ?
>> Mahdi Faghih nasiri
>> MSC,
>> Guilan University,
>> Rasht, Iran.
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>> Message: 3
>> Date: Thu, 4 Aug 2011 01:18:23 -0700 (PDT)
>> From: Mahdi Faqieh nasiri
>> Subject: [Pw_forum] problem in K_Point selection.
>> To:
[Pw_forum] pw.x seg. faults with EXX
Ciao ancora Tutti, It seems I diagnosed the problem: with the pbe0 hybrid, it seems you cannot set ecutrho to more than 4 times ecutwfc. I don't know why. The default seems to be ecutrho = 4 X ecutwfc so I just removed my specification for ecutrho and it runs without segfault. So far it is still running. Grazie. o. On Thu, Aug 4, 2011 at 5:50 AM, Omololu Akin-Ojo wrote: > Ciao Tutti, > > I am trying to do a calculation with the PBE0 functional. I compiled > pw.x using -DEXX. However, I got the following message when I tried to > run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have > this error but this is obviously not what I want. > Thanks in advance for any help. > > ? ? XC functional enforced from input : > ? ? Exchange-correlation ? ? ?= PBE0 (6484) > ? ? EXX-fraction ? ? ? ? ? ? ?= ? ? ? ?0.25 > ? ? !!! Any further DFT definition will be discarded > ? ? !!! Please, verify this is what you really want ! > > ? ? file O.pbe-mt.UPF: wavefunction(s) ?0S 0P 0D renormalized > > ? ? Subspace diagonalization in iterative solution of the eigenvalue problem: > ? ? a serial algorithm will be used > > [compute-1-7:09041] *** Process received signal *** > [compute-1-7:09041] Signal: Segmentation fault (11) > [compute-1-7:09041] Signal code: Address not mapped (1) > [compute-1-7:09041] Failing at address: 0x5 > > > o. > > Postdoctoral Fellow, > ICTP, Trieste, ITALY > > -- > * Seek GOD! * > -- * Seek GOD! *
[Pw_forum] pw.x seg. faults with EXX
Ciao Tutti, I am trying to do a calculation with the PBE0 functional. I compiled pw.x using -DEXX. However, I got the following message when I tried to run. (If I replace input_dft='pbe0' with input_dft='pbe', I don't have this error but this is obviously not what I want. Thanks in advance for any help. XC functional enforced from input : Exchange-correlation = PBE0 (6484) EXX-fraction =0.25 !!! Any further DFT definition will be discarded !!! Please, verify this is what you really want ! file O.pbe-mt.UPF: wavefunction(s) 0S 0P 0D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used [compute-1-7:09041] *** Process received signal *** [compute-1-7:09041] Signal: Segmentation fault (11) [compute-1-7:09041] Signal code: Address not mapped (1) [compute-1-7:09041] Failing at address: 0x5 o. Postdoctoral Fellow, ICTP, Trieste, ITALY -- * Seek GOD! *
[Pw_forum] Plotting KS wavefunctions in real space
Ciao Prasenjit, Nice to read from you! Thank you so much. I will use |psi|^2 from PP as you suggested. Grazie ancora. o. On Mon, Jun 27, 2011 at 9:46 AM, Prasenjit Ghosh wrote: > Ciao Omololu, > > You can use pp.x to plot |psi|^2 (plot_num=7) which are the modulus > square of the KS eigenfunctions..you can plot it for each band and > each k-point. For details have a look in the INPUT_PP.txt file in the > Doc directory of QE distribution. > > Prasenjit > > On 27 June 2011 18:17, Omololu Akin-Ojo wrote: >> Ciao Tutti, >> >> Pls how does one plot the Kohn-Sham wavefunctions in real space? Is >> there a program/way to extract information from the PWSCF files and >> write the wavefunction in *.xsf format (for xcrysden) or cube format? >> >> Thank you for any help. >> >> Omololu Akin-Ojo >> Postdoctoral Fellow, >> International Centre for Theoretical Physics (ICTP) >> Trieste, Italy >> >> -- >> * Seek GOD! * >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > -- > PRASENJIT GHOSH, > Assistant Professor, > IISER Pune, > First floor, Central Tower, Sai Trinity Building > Garware Circle, Sutarwadi, Pashan > Pune, Maharashtra 411021, India > > Phone: +91 (20) 2590 8203 > Fax: +91 (20) 2589 9790 > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- * Seek GOD! *
[Pw_forum] Plotting KS wavefunctions in real space
Ciao Tutti, Pls how does one plot the Kohn-Sham wavefunctions in real space? Is there a program/way to extract information from the PWSCF files and write the wavefunction in *.xsf format (for xcrysden) or cube format? Thank you for any help. Omololu Akin-Ojo Postdoctoral Fellow, International Centre for Theoretical Physics (ICTP) Trieste, Italy -- * Seek GOD! *
[Pw_forum] Bug in v4.3.1's dos.x ?
Thank you so much, Emine. I appreciate your response. I found I was actually using 4.2 for the the scf (not 4.3.1 as I earlier wrote/thought) and 4.3.1 for the dos.x. I will make changes in order to be consistent. Thanks again! o. On Tue, Jun 14, 2011 at 1:41 PM, Emine Kucukbenli wrote: > Dear Omololu Akin-Ojo, > It is a known bug and fixed. You can update the version of the code > you are using. > It is not supposed to appear if consistent versions of pw is used for > reading(post processing) and writing(tha actual calculation) the data.. > Thanks for reporting. > emine kucukbenli, phd student, sissa, italy. > > Quoting Omololu Akin-Ojo : > >> Hi, >> >> I got the following error when I used dos.x bundled with QE vs. 4.3.1 >> to try to obtain the dos for a nanowire. I don't think I am doing >> anything wrong since dos.x from QE vs. 4.2 works but you never can >> tell, so pls let me know if my input is in error. The scf was always >> performed with pw.x in QE vs. 4.3.1: >> >> >> # FROM IOTK LIBRARY, VERSION 1.2.0 >> # UNRECOVERABLE ERROR (ierr=-1) >> # ERROR IN: iotk_scan_dat (iotk_dat.spp:1002) >> # CVS Revision: 1.27 >> # Dat not found >> name=NON-PERIODIC_CELL_CORRECTION >> >> ERROR: 0031-250 ?task 0: Terminated >> ERROR: 0031-250 ?task 1: Terminated >> >> My input (dos.in): >> &INPUTPP >> ? ? prefix='nt12', >> ? ? ? outdir = './SCRATCH/', >> ? ? ? fildos='mydos.dat' >> ? ? ? Emin=-25.0, >> ? ? ? Emax=5.0, >> ? ? ? DeltaE=0.00350 >> ? ? ? degauss=0.0036764705882352945 >> ? ?/ >> >> Grazie! >> >> o. >> >> Omololu AKIN-OJO >> Postdoctoral Fellow, >> International Centre for Theoretical Physics (ICTP) >> Trieste, Italy. >> >> >> >> >> >> >> -- >> * Seek GOD! * >> ___ >> Pw_forum mailing list >> Pw_forum at pwscf.org >> http://www.democritos.it/mailman/listinfo/pw_forum >> > > > > > ? SISSA Webmail https://webmail.sissa.it/ > ? Powered by Horde http://www.horde.org/ > > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- * Seek GOD! *
[Pw_forum] Bug in v4.3.1's dos.x ?
Hi, I got the following error when I used dos.x bundled with QE vs. 4.3.1 to try to obtain the dos for a nanowire. I don't think I am doing anything wrong since dos.x from QE vs. 4.2 works but you never can tell, so pls let me know if my input is in error. The scf was always performed with pw.x in QE vs. 4.3.1: # FROM IOTK LIBRARY, VERSION 1.2.0 # UNRECOVERABLE ERROR (ierr=-1) # ERROR IN: iotk_scan_dat (iotk_dat.spp:1002) # CVS Revision: 1.27 # Dat not found name=NON-PERIODIC_CELL_CORRECTION ERROR: 0031-250 task 0: Terminated ERROR: 0031-250 task 1: Terminated My input (dos.in): &INPUTPP prefix='nt12', outdir = './SCRATCH/', fildos='mydos.dat' Emin=-25.0, Emax=5.0, DeltaE=0.00350 degauss=0.0036764705882352945 / Grazie! o. Omololu AKIN-OJO Postdoctoral Fellow, International Centre for Theoretical Physics (ICTP) Trieste, Italy. -- * Seek GOD! *
[Pw_forum] serial run when parallel intended
Thank you for your response, Stefano. I appreciate it. o. On Mon, Apr 11, 2011 at 10:17 AM, Stefano de Gironcoli wrote: > because the code estimate that the communication overhead would exceed > the gain due to the distribution of the operation across the processors. > This apply to the subspace diagonalization, the rest of the run is parallel > > stefano > > On 04/11/2011 08:52 AM, Omololu Akin-Ojo wrote: >> Hi, >> >> I was aiming to run QE in parallel but I see the following message in >> my output file; what am i doing wrong? >> >> ? ? ? Subspace diagonalization in iterative solution of the eigenvalue >> problem: >> ? ? ? a serial algorithm will be used >> >> Why is QE using a serial algorithm? I am using openmpi and QE >> recognizes the number of processors correctly: >> ? ? ? Parallel version (MPI), running on ? ? 8 processors >> ? ? ? R& ?G space division: ?proc/pool = ? ?8 >> >> I could give more info if needed. >> >> Thanks in advance for any help. >> >> o. >> >> Postdoctoral fellow, >> CMSP section, >> ICTP, Italy. >> >> >> > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- * Seek GOD! *
[Pw_forum] serial run when parallel intended
Hi, I was aiming to run QE in parallel but I see the following message in my output file; what am i doing wrong? Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Why is QE using a serial algorithm? I am using openmpi and QE recognizes the number of processors correctly: Parallel version (MPI), running on 8 processors R & G space division: proc/pool =8 I could give more info if needed. Thanks in advance for any help. o. Postdoctoral fellow, CMSP section, ICTP, Italy. -- * Seek GOD! *
[Pw_forum] НА: Re: problem in MPI running of QE (16 processors)
Try to see if specifying the full paths help. E.g., try something like: mpiexec /home/MyDir/bin/pw.x -in /scratch/MyDir/graph.inp > /scratch/MyDir/graph.out (where /home/MyDir/bin is the full path to your pw.x and /scratch/MyDir/graph.inp is the full path to your output ) ( I see you use "-in" instead of "<" to indicate the input. I don't know too much but _perhaps_ you could also _try_ using "<" instead of "-in") . o. On Mon, Mar 7, 2011 at 7:31 AM, Alexander Kvashnin wrote: > Yes, I wrote > > #PBS -l nodes=16:ppn=4 > > And in userguide of MIPT-60 wrote,that mpiexec must choose number of > processors automatically, that's why I didn't write anything else > > > > : Huiqun Zhou > : 7 ?? 2011 ??. 7:52 > : PWSCF Forum > : Re: [Pw_forum] problem in MPI running of QE (16 processors) > > How did you apply number of node, procs per node in your job > script? > > #PBS -l nodes=?:ppn=? > > zhou huiqun > @earth sciences, nanjing university, china > > > - Original Message - > From: Alexander G. Kvashnin > To: PWSCF Forum > Sent: Saturday, March 05, 2011 2:53 AM > Subject: Re: [Pw_forum] problem in MPI running of QE (16 processors) > I create PBS task on supercomputer MIPT-60 where I write > > mpiexec ../../espresso-4.2.1/bin/pw.x -in graph.inp > output.opt > all other types of this line such as > mpiexec -np 16 ../../espresso-4.2.1/bin/pw.x -in graph.inp > output.opt > > does > > [?? ? ?? ??? ?? ??? ?? ? > ??? ] > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > > -- * Seek GOD! *
[Pw_forum] DOS for Molecules and clusters
Check Emin & Emax in your dos input; maybe they are outside the range
of the energy levels of the cluster.
o.
On Mon, Feb 14, 2011 at 12:33 PM, Paul Jennings wrote:
> Dear PWSCF Users!
>
> Is it possible to do a Gamma-point DOS and/or pDOS calculation? I have
> performed DOS and pDOS calculations for solid Ni and it seems to work well
> for a 12 12 12 0 0 0 k-point grid.
> Now I try to calculate the DOS at the Gamma point for a small cluster say
> Au6. By performing the same calculations ( scf nscf) the dos.x module runs
> without a problem but only
> produces a empty output file.
>
> Best wishes
>
> Paul
>
> Here are my input files:
> !!
> &CONTROL
> calculation = "nscf", !!or!! "scf",
> prefix = "Au6_dos",
> pseudo_dir = " . ",
> outdir = "X",
> /
> &SYSTEM
> ibrav= 0,
> nat = 6,
> ntyp = 1,
> ecutwfc = 40.D0,
> occupations = "smearing",
> smearing = "mp",
> degauss = 0.005,
> /
> &ELECTRONS
> conv_thr = 1.D-6,
> mixing_beta = 0.5D0,
> /
> &IONS
> /
> CELL_PARAMETERS cubic
> 25.55 0.00 0.00
> 0.00 25.55 0.00
> 0.00 0.00 25.55
> ATOMIC_SPECIES
> Au 196.97 Au.pbe-nd-rrkjus.UPF
> ATOMIC_POSITIONS {bohr}
> Au 7.776772195 10.628086166 12.77500
> Au 12.77500 10.457400704 12.77500
> Au 17.773227805 10.628086166 12.77500
> Au 10.128705068 15.041410031 12.77500
> Au 15.421294932 15.041410031 12.77500
> Au 12.77500 19.284606902 12.77500
> K_POINTS {Gamma}
> !!
> &inputpp
> outdir="/scratch/heiless/"
> prefix="Au6_dos"
> fildos="Au6.dos"
> Emin=1.0, Emax=25.0, DeltaE=0.1
> /
>
> --
> **
> Paul Jennings
>
> Centre for Hydrogen and Fuel Cell Research
> PEMFC Research group
> School of Chemical Engineering
> The University of Birmingham
> Edgbaston, Birmingham B15 2TT (U.K.)
>
> E: PCJ994 at bham.ac.uk
> T: 07816644583
> W: www.fuelcells.bham.ac.uk
>
> **
>
> ___
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> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
>
>
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[Pw_forum] MPI_Bcast error from cp.x
Thank you very much, Paolo. I appreciate this. I will write to the sys admins on CINECA and ask for an upgrade to 4.2. Grazie ancora. o. On Thu, Nov 18, 2010 at 5:30 PM, Paolo Giannozzi wrote: > Omololu Akin-Ojo wrote: > >> The attachment is a test case -- running it on 4 processors produced the >> error. > > it does, but only for version 4.1.3. There is no error on version 4.2 > and later > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > -- * Seek GOD! *
[Pw_forum] MPI_Bcast error from cp.x
On Tue, Nov 16, 2010 at 4:38 PM, Paolo Giannozzi wrote: > > Omololu Akin-Ojo wrote: > > > It turns out that if one is NOT using orthogonalization='ortho' in > > optimizing the electrons, the eigenvalues should not be computed > > this is completely irrelevant I think this is important. It seems that the problem is caused by an attempt to calculate the eigenvalues and this attempt is triggered by "iprint." > > > My way of getting around it is to avoid printing "physical quantities to > > standard output" as it seems the error comes at the printing step. > > what makes you think that the error comes at the printing step? The program crashes (AIX) or writes the warning message (Linux) at the point where it is supposed to print (iprint=X) "relevant physical quantities to standard output ..." -- and very reproducible for any X. Grazie ancora. o. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- * Seek GOD! *
[Pw_forum] MPI_Bcast error from cp.x
Thanks, Paolo. It turns out that if one is NOT using orthogonalization='ortho' in optimizing the electrons, the eigenvalues should not be computed: NOTE: eigenvalues are not computed without ortho (I got this warning on a 64bit Linux while it crashes on AIX machine with the error I reported previously: ERROR: 0032-117 User pack or receive buffer is too small) My way of getting around it is to avoid printing "physical quantities to standard output" as it seems the error comes at the printing step. So, I set iprint (and isave) in the &control section to something larger than my maximum number of steps, nstep. It is still running so I don't know what it will do at the end. Grazie ancora. o. On Tue, Nov 16, 2010 at 7:19 AM, Paolo Giannozzi wrote: > Omololu Akin-Ojo wrote: > > > I actually don't have a clue in which part of the program > > I should increase/decrease buffer/message size. > > you shouldn't increase/decrease anything. You should look in the > output file if there are other error messages. Then you should > verify whether this error is reproducible ([referrably by running > it on a different machine). If it is, please provide code version, > input data, execution detail so that the error can be reproduced. > If it is not: your compiler or MPI libraries are, with very high > probability, buggy > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- * Seek GOD! * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101116/95d7983a/attachment.htm
[Pw_forum] MPI_Bcast error from cp.x
Ciao tutti, Pls does anyone know a simple way to fix this error which I got from running cp.x with 4 processors: ERROR: 0032-117 User pack or receive buffer is too small (32) in MPI_Bcast, task 1 ERROR: 0032-117 User pack or receive buffer is too small (16) in MPI_Bcast, task 2 ERROR: 0032-117 User pack or receive buffer is too small (32) in MPI_Bcast, task 3 I googled and found: http://publib.boulder.ibm.com/infocenter/clresctr/vxrx/index.jsp?topic=%2Fcom.ibm.cluster.pe_linux43.messages.doc%2F0032-117.html which says: 0032-117 Parallel Environment for Linux V4.3 Messages SA38-0648-01 User pack or receive buffer too small (number) in string, task number Explanation The buffer specified for the operation was too small to hold the message. In the PACK and UNPACK cases it is the space between current position and buffer end which is too small. User response Increase the size of the buffer or reduce the size of the message. Error Class: MPI_ERR_TRUNCATE I actually don't have a clue in which part of the program I should increase/decrease buffer/message size. Thanks for any help. o. -- * Seek GOD! * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101116/6bcc4ac1/attachment.htm
[Pw_forum] xml_recover problem with phonon (ph.x) restart job
Thank you, Paolo. I will try it (ver. 4.0.5) anyway. If it's ph..x gives the same results as ver. 4.2/1, I will hope it is bug-free. La ringrazio. o. On Mon, Nov 8, 2010 at 3:03 AM, Paolo Giannozzi wrote: > Omololu Akin-Ojo wrote: > > > Alternatively, does anyone know where I can get version 4.05 of > > Quantum-Espresso? > > Download page (http://www.quantum-espresso.org/download.php), > link "Previous versions" > (http://www.quantum-espresso.org/previousVersion.php > > Reminder: only the latest version is maintained (i.e. bugs > are fixed), and only for a limited amount of time. > > P. > -- > Paolo Giannozzi, Democritos and University of Udine, Italy > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- * Seek GOD! * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101108/be46ad11/attachment.htm
[Pw_forum] xml_recover problem with phonon (ph.x) restart job
Ciao tutti, I am trying to re-start a phonon calculation job on an sp6 machine (CINECA) but I got the following error: cannot open xml_recover file for writing This error was reported in the past (see following link). Does anyone know how to quickly fix this problem? Alternatively, does anyone know where I can get version 4.05 of Quantum-Espresso? The poster of the message below said the restart works for version 4.05. http://qe-forge.org/tracker/?func=detail&atid=133&aid=27&group_id=10 Vi ringrazio. Omololu ICTP, Italy. -- * Seek GOD! * -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20101108/8a75289b/attachment.htm
