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One more question about NEGF performance
Date: 2014/08/13 18:38
Name: Artem   <artem.pulkin@epfl.ch>

Dear Taisuke,

I collected time statistic of NEGF iteration. Specifically, I calculated several systems with the same leads but scattering regions were of different size. Each calculation was performed by mpirun -np 48 on a 48-core node with 192G of memory. The time refers to <TRAN_DFT> time=[*].

Atoms (total with leads) | Hamiltonian size | time (s)
34 | 1304 | 487
47 | 1792 | 1019
68 | 2572 | 2626
71 | 2704 | 3189
80 | 3028 | 14388
82 | 3128 | 16033
83 | 3160 | 16039

It looks like there is a large gap between 71 and 80 atoms calculation. Do you know the reason for that? According to "top" there is still at least 50G free on each node. My makefile:

CC = mpiicc -openmp -O3 -I/opt/intel/12.1.2/mkl/include/fftw/
FC = mpiifort -openmp -O3 -I/opt/intel/12.1.2/mkl/include/fftw/
LIB = -lmpiif -L/opt/intel/12.1.2/mkl/lib/intel64/ -lmkl_intel_lp64 -lmkl_sequential -lmkl_core -lifcore

Regards,

Artem
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Re: One more question about NEGF performance ( No.1 )
Date: 2014/08/18 18:17
Name: Artem  <artem.pulkin@epfl.ch>

This one solved: I switched to two nodes and 96 cores and TRAN_DFT reduced by a factor of 5. Probably the reason was overcommunication in LAPACK.
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