[Pw_forum] neb-GPU

[Eugenio Furtado]

Dear all, 

I tried to perform a NEB calculation using GPU (zotac gtx 460). The input and output are attached. Unfortunately, I got the following message from the output: 

from rdiaghg : error # 16 
diagonalization (DSYGV*) failed 

The same input was used in a "conventional" NEB calculation (processor - in QE-5.0.1) and was fine. 
So, I firmly believe that is an compilation issue, which (simple or not... :-) ) I cannot figure out. 

Some technical informations: 

configuration: ./configure --enable-parallel --enable-openmp --enable-cuda --with-gpu-arch=20 --with-cuda-dir=/usr/local/cuda --enable-magma 

QE version: 4.3.2-GPU Compilers used: gfortran Composer XE 2011 

Thank you in advance for any comment. 
Eugenio 

-- 
Eugenio Furtado de Souza 
Laboratorio de Modelagem Molecular-LABMMOL 
Universidade Federal do Rio de Janeiro 
Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609 
tel: (21) 2562-7132 
Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-909 

"Together the parts makes a giant..." 
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