[Pw_forum] error: On entry to DGEMM parameter number 13 had an illegal value in 'vc-cp' run
Bramha Pandey
pandey.bramha at gmail.com
Tue Oct 30 04:05:27 CET 2012
Dear All
the error which i was obtaining was just due to change in code
(set_hubbard_l=1, for 'Ga' and 'As' instead of 2) in espresso as i have
much discussion about this with Dear Filippo.
Thanks alot Dear Filippo for your kind help and valuable time to correct me.
On Tue, Oct 30, 2012 at 3:45 AM, Filippo Spiga <spiga.filippo at gmail.com>wrote:
> No inconvenience, just a good practice to follow. Please update your
> initial message with this important detail.
>
> Regards,
> Filippo
>
>
> On Oct 29, 2012, at 3:23 PM, Bramha Pandey <pandey.bramha at gmail.com>
> wrote:
>
> I am extremely Sorry for your inconvience.
> I have not faced any problem of run in pw.x code by this change. This
> change is working properly with good results.
> But got the error in 'cp-vc' calculation, Although you can see specially
> not in 'cp' run, it will appear in 'cp-vc' run.
> I am again sorry and thanks for your patience to hear me.
>
> On Mon, Oct 29, 2012 at 7:46 PM, Filippo Spiga <spiga.filippo at gmail.com>wrote:
>
>> Well, the fact that you changed the code deliberately makes all the
>> investigation complicated. You should have mentioned this in your first
>> email.
>>
>> I do not have a full view of the code, your change might be not
>> compatible with other part of the code and as a results a bug appears. So
>> it is not a real bug, the bug is your change. Now I am going to try with
>> your change BUT you should report to the mailing-list that you made this
>> modification and ask if this can potentially raise some inconsistency
>> somewhere else in the code. I cannot judge if it has physical sense or not,
>> I am not expert of the field.
>>
>> Next time please report ALL the information in the first email.
>> Everything.
>>
>> Thanks
>>
>> F.
>>
>> On Oct 29, 2012, at 3:06 PM, Bramha Pandey <pandey.bramha at gmail.com>
>> wrote:
>>
>> Dear Filippo,
>> Actualy i had change the set_hubbard_l and tabd.f90 for the 'Ga', 'In'
>> and 'As' . i set set_hubbard_l =1 deliberately for all above three element
>> and 'make all' the espresso-5.0.1 code .
>> After that i run that script which i have given to you. The motto of
>> changing the hubbard_l value is to perturb the 'P' states electrons instead
>> of 'd' state electrons which is already fully filled state in 'U' value
>> calculation for all above three element.
>> Here i am attaching the input and correspondingly it's out by running
>> that script which i have provided you.
>>
>> On Mon, Oct 29, 2012 at 7:21 PM, Filippo Spiga <spiga.filippo at gmail.com>wrote:
>>
>>> Hi,
>>>
>>> di you send me all the files? I got his error...
>>>
>>>
>>> fspiga at tesla:~/QE/CP-GEMM_BUG$ cat results/ingaas.vc-cp.out
>>>
>>> […]
>>>
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>> Error in routine set_hubbard_l (1):
>>> pseudopotential not yet inserted
>>>
>>> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>>>
>>> stopping ...
>>>
>>>
>>> Can you please split the "run_example" into the proper input files and
>>> tell me exactly the sequence you need to follow to reproduce the bug?
>>>
>>> Thanks,
>>> Filippo
>>>
>>>
>>> On Oct 29, 2012, at 12:12 PM, Bramha Pandey <pandey.bramha at gmail.com>
>>> wrote:
>>>
>>>
>>> First of all thank you.
>>> On Mon, Oct 29, 2012 at 3:57 PM, Filippo Spiga <spiga.filippo at gmail.com>wrote:
>>>
>>>> Dear Bramha,
>>>>
>>>> I am going to try to reproduce your problem on a local workstation I
>>>> have access. I need the following things:
>>>> - the version of the compiler you used ("ifort -V" or "gfortran -V")
>>>>
>>>
>>> gfortron-4.6,
>>>
>>> sorry for not giving exact -V, i installed ifort with
>>> Package ID: l_fcompxe_2013.0.079
>>> This package contains:
>>> Intel(R) Fortran Compiler XE 13.0 for Linux*
>>> Intel(R) Debugger 13.0 for Linux*
>>> Intel(R) Math Kernel Library 11.0 for Linux* OS
>>>
>>>> - the version of Intel MKL library, if you used it
>>>> - all the instruction you followed to reach the error (so how to run
>>>> cp.x and then how to run cp.x using 'vc-cp')
>>>>
>>> Dear Sir, i am attaching the tar file which contains the information
>>> regarding system and pseudopotential.
>>> I was running the script only for my system.
>>>
>>>> - all the input files and the pseudopotentials you used
>>>>
>>> Please find the attachment.
>>>
>>>
>>>>
>>>> Regards,
>>>> Filippo
>>>>
>>>> On Oct 29, 2012, at 4:18 AM, Bramha Pandey <pandey.bramha at gmail.com>
>>>> wrote:
>>>>
>>>> Dear Filippo, thanks for your reply.
>>>> Actually i am using the serial basis calculation and no MPI processor
>>>> is there.
>>>> i am using Intel core 2 duo (3 GB ram, 320 HD) with ubuntu-12.04 and
>>>> the espresso version is 5.0.1 with single system.
>>>>
>>>> On Mon, Oct 29, 2012 at 2:51 AM, Filippo Spiga <spiga.filippo at gmail.com
>>>> > wrote:
>>>>
>>>>> Dear Bramha,
>>>>>
>>>>> can you tell us how did you run the calculation? Serial or parallel?
>>>>> With or without OpenMP? How many MPI processes? How many OpenMP threads?
>>>>>
>>>>> Cheers,
>>>>> Filippo
>>>>>
>>>>> On Oct 28, 2012, at 5:35 PM, Bramha Pandey <pandey.bramha at gmail.com>
>>>>> wrote:
>>>>>
>>>>> Dear All,
>>>>> I was running a 'vc-cp' calculation and got the following error:::
>>>>>
>>>>> >>> ** On entry to DGEMM parameter number 13 had an illegal value <<<<
>>>>>
>>>>> for your kind attention, i am giving my input for 'vc-cp' run.
>>>>> &control
>>>>> calculation='vc-cp',
>>>>> restart_mode='reset_counters',
>>>>> nstep=100, iprint=50, isave=100,
>>>>> dt=8.0,
>>>>> ndr=92, ndw=93, >>>>>>>>>>>>>>>>>>>>>>>> ndr=92 is the
>>>>> previous relax temp output by cp code sucessfully.
>>>>> tprnfor=.true.,tabps=.true.,
>>>>> pseudo_dir='./pseudo/',
>>>>> outdir='./temp/',
>>>>> /
>>>>> &system
>>>>> ibrav= 0, nat= 8, ntyp= 3,
>>>>> ecutwfc = 60,
>>>>> lda_plus_u = .true., Hubbard_U(2) = 0.92616, Hubbard_U(3) = 3.020318,
>>>>> nr1b=16, nr2b=16, nr3b=16,
>>>>>
>>>>> /
>>>>> &electrons
>>>>> electron_dynamics='verlet', ortho_max=30,
>>>>> emass=700., emass_cutoff=3.,
>>>>> /
>>>>> &ions
>>>>> ion_dynamics='verlet', ion_temperature='nose',
>>>>> tempw=300, fnosep=6.6666,
>>>>> ion_radius(1)=1.0, ion_radius(2)=1.0,
>>>>> /
>>>>> &cell
>>>>> CELL_PARAMETERS='from_input' ,
>>>>> cell_dynamics='pr', cell_temperature='nose',
>>>>> temph=300., fnoseh=8.6071, press=1.0,
>>>>> /
>>>>> &PRESS_AI
>>>>> pvar=.true., P_in=0, P_fin=200,
>>>>> /
>>>>>
>>>>> ATOMIC_SPECIES
>>>>> In 114.82 In.pz-bhs.UPF
>>>>> Ga 69.723 Ga.pz-bhs.UPF
>>>>> As 74.922 As.pz-bhs.UPF
>>>>> ATOMIC_POSITIONS crystal
>>>>> Ga 0.00 0.00 0.00
>>>>> Ga 0.5 0 0.5
>>>>> Ga 0 0.5 0.5
>>>>> Ga 0.5 0.5 0
>>>>> As 0.25 0.25 0.25
>>>>> As 0.75 0.25 0.75
>>>>> As 0.25 0.75 0.75
>>>>> As 0.75 0.75 0.25
>>>>> CELL_PARAMETERS {bohr}
>>>>> 10.48 0.0000000 0.00000000
>>>>> 0.0000000 10.48 0.00000000
>>>>> 0.0000000 0.0000000 10.48
>>>>>
>>>>> Any comments are appreciable .
>>>>> --
>>>>> Thanks and Regards
>>>>> Bramha Prasad Pandey
>>>>> Indian School of Mines(ISM)
>>>>> Dhanbad, INDIA.
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>>
>>>>> --
>>>>> Mr. Filippo SPIGA, M.Sc.
>>>>> http://filippospiga.me ~ skype: filippo.spiga
>>>>>
>>>>> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>>>>>
>>>>>
>>>>> _______________________________________________
>>>>> Pw_forum mailing list
>>>>> Pw_forum at pwscf.org
>>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>>
>>>>
>>>>
>>>>
>>>> --
>>>> Thanks and Regards
>>>> Bramha Prasad Pandey
>>>> Indian School of Mines(ISM)
>>>> Dhanbad, INDIA.
>>>>
>>>> _______________________________________________
>>>> Pw_forum mailing list
>>>> Pw_forum at pwscf.org
>>>> http://pwscf.org/mailman/listinfo/pw_forum
>>>>
>>>>
>>>> --
>>>> Mr. Filippo SPIGA, M.Sc.
>>>> http://filippospiga.me ~ skype: filippo.spiga
>>>>
>>>> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>>>>
>>>>
>>>
>>>
>>> --
>>> Thanks and Regards
>>> Bramha Prasad Pandey
>>> Indian School of Mines(ISM)
>>> Dhanbad, INDIA.
>>>
>>> <cp_ingaas.tar.gz>
>>>
>>>
>>> --
>>> Mr. Filippo SPIGA, M.Sc.
>>> http://filippospiga.me ~ skype: filippo.spiga
>>>
>>> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>>>
>>>
>>
>>
>> --
>> Thanks and Regards
>> Bramha Prasad Pandey
>> Indian School of Mines(ISM)
>> Dhanbad, INDIA.
>>
>> <results.tar.gz>
>>
>>
>> --
>> Mr. Filippo SPIGA, M.Sc.
>> http://filippospiga.me ~ skype: filippo.spiga
>>
>> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>>
>>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
>
> --
> Mr. Filippo SPIGA, M.Sc.
> http://filippospiga.me ~ skype: filippo.spiga
>
> «Nobody will drive us out of Cantor's paradise.» ~ David Hilbert
>
>
--
Thanks and Regards
Bramha Prasad Pandey
Indian School of Mines(ISM)
Dhanbad, INDIA.
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