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 Universit?ria, Ilha do Fund?o, Rio de Janeiro-RJ, CEP 21941-909 "Together the parts makes a giant..." -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130411/e730ba9d/attachment.html
