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
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 Thu, 2013-04-04 at 12:04 +0200, Denis Davydov 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_WORLD,my_color,0,&comm_qe);
>qe = new QE_NS::QE(0,NULL,comm_qe);
>qe
On 04/04/2013 12:04 PM, Denis Davydov wrote:
> 1)
> I've been studying documentation, in
> particular of CP package, but could not find any way to fix
> positions of certain (some of all)
> ions during relaxation. In other words, exclude those from optimization.
> Is it currently possible?
yes, ju
Dear users,
I have two questions:
1)
I've been studying documentation, in
particular of CP package, but could not find any way to fix
positions of certain (some of all)
ions during relaxation. In other words, exclude those from optimization.
Is it currently possible?
2) is it possible to comp
