hank you for your kind response.
?
Shamsu Abubakar
Postgraduate student
Department of Physics
University Putra Malaysia
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hool of Chemical Sciences
>> SRTM University
>> Nanded-431 606
>> India.
>>
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>
>
>
> --
> Thanks and Regards
> Bramha Prasad Pandey
> Indian School of Mines(ISM)
> Dhanbad, INDIA.
>
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With Best Regards
Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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nter for Atomic Scale Materials Design,
Department of Physics,
Technical University of Denmark
-
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On Thu, 2013-04-04 at 15:02 +0530, Krishna chaitanya wrote:
> PWSCF version 5.0 compiled with intel fortran 12.1.6 version,
> gfortran 4.7.2
compiled with two different compilers at the same time?
Anyway: there is nothing wrong in the example, I cannot
reproduce the behavior you describe
P.
ailman/listinfo/pw_forum
>
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With Best Regards
Dr. G. Krishna Chaitanya
Assistant Professor
School of Chemical Sciences
SRTM University
Nanded-431 606
India.
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On Fri, 2013-04-05 at 14:31 +0530, Krishna chaitanya wrote:
> configure:3970: WARNING: parallel compiler mpif90 uses gfortran, but
> serial compiler ifort was detected
> configure:3972: WARNING: assuming F90=gfortran, discarding ifort
so it's compiled with gfortran, not intel. Recently I have hea
Dear all,
in these days I am doing some basic attempts using
the implementation of van der Waals interactions within QE,
taking for example carbon-based systems.
My question is about the compatibility (both at the code
level and even at the physical level, if the question is
addressable in this f
Dear Prof. Giannozzi, Dr. Paulatto
thanks for your replies.
On 05.04.2013, at 12:00, pw_forum-request at pwscf.org wrote:
>
>> 2) is it possible to compile QE as a library (preferably C++) and
>> then provide an MPI communicator to be used, something like:
>>
>>MPI_Comm_split(MPI_COMM_WOR
On Fri, Apr 5, 2013 at 1:09 PM, Denis Davydov wrote:
> Dear Prof. Giannozzi, Dr. Paulatto
>
> thanks for your replies.
>
[...]
> my intention is to understand if it can be (from MPI point of view)
> sequentially combined with another parallel code (e.g. Lammps MD code).
> That is why I mentioned
endez
*"Lograremos el anhelado desarrollo cuando sea la ciudadan?a, y no los
cient?ficos, la que pida m?s ciencia para Chile." J. Babul*
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Dear Cristian
> Any combination is possible? Meaningful?
In my experience QE is (moderately) designed to let every user try his/her own
DFT-like cake... Focusing on long range correlation, van der Waals et
similia, there is some "wrong" physics you can avoid. For instance
> For example, can I
sist until I succeed!
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