[gpaw-users] broadcasting H_skMM and S_skMM yields Typeerror

[Alex Eftimiades]

Thank you. I did not know I had to cast them into the correct shape.

For future reference the following procedure seems to work as a way to
broadcast ndarrays of arbitrary shapes and sizes:

ibz2d_k, weight2d_k, H, S = get_lead_lcao_hamiltonian(lead_copy.calc,
direction='z')

if rank == 0:
h=len(H.shape())
s=len(S.shape())
else:
h=empty(array([]))
s=empty(array([]))
world.barrier()
world.broadcast(h,0)
world.broadcast(s,0)
if rank == 0:
h=H.shape()
s=H.shape()
else:
h=empty(array([h]))
s=empty(array([s]))
world.barrier()
world.broadcast(h,0)
world.broadcast(s,0)
if rank != 0:
H=empty(h)
S=empty(s)
world.barrier()
world.broadcast(H,0)
world.broadcast(S,0)


On Fri, Nov 18, 2011 at 1:05 PM, Ask Hjorth Larsen <askhl at fysik.dtu.dk>wrote:

> Hi
>
>
> On Fri, 18 Nov 2011, Nichols A. Romero wrote:
>
>  The problem is that this broadcast method only works on NumPy arrays and
>> H is not a NumPy array.
>>
>> Nichols A. Romero, Ph.D.
>> Argonne Leadership Computing Facility
>> Argonne National Laboratory
>> Building 240 Room 2-127
>> 9700 South Cass Avenue
>> Argonne, IL 60490
>> (630) 252-3441
>>
>>
>> ----- Original Message -----
>> From: "Alex Eftimiades" <alexeftimiades at gmail.com>
>> To: gpaw-users at listserv.fysik.dtu.**dk <gpaw-users at listserv.fysik.dtu.dk>
>> Sent: Thursday, November 17, 2011 11:12:59 PM
>> Subject: [gpaw-users] broadcasting H_skMM and S_skMM yields Typeerror
>>
>>
>> When I try to broadcast
>> ibz2d_k, weight2d_k, H, S = get_lead_lcao_hamiltonian(**lead_copy.calc,
>> direction='z')
>> world.broadcast(H,0)
>>
>> I get:
>> TypeError: Not a proper NumPy array for MPI communication.
>>
>> I have checked all sorts of combinations of barriers, and I have tried
>> declaring the variables H and S at the top of the code, I have tried
>> checking that H and S are None for all other ranks (they are) I have tried
>> printing H and S for rank 0 (typical complex ndarray), I have tried
>> explicitly casting H and S into arrays both before and after setting them
>> equal to H_skMM and S_kMM respctively, and I have tried just broadcasting
>> the real parts of H and S.
>>
>> Please tell me what I am doing wrong here.
>> Alex
>>
>
> Actually the get_lcao_hamiltonian function creates H and S_skMM as
> contiguous numpy arrays (although they are normally not stored as such, and
> performance-wise this is subject to some performance issues if the arrays
> are very large).
>
> The problem here is that H_skMM is None on all ranks except the global
> master.  You must create an empty array of the correct shape on all CPUs
> that participate in the broadcast - if you want to actually broadcast it
> (this is a bit annoying, but it's consistent with how MPI works).
>
> Regards
> Ask
>
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