<html><head><style type='text/css'>p { margin: 0; }</style></head><body><div style='font-family: Times New Roman; font-size: 12pt; color: #000000'><span>Dear all,<br><br> 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:<br> <br> <b>from rdiaghg : error # 16<br> diagonalization (DSYGV*) failed</b><br> <br>
The same input was used in a "conventional" NEB calculation (processor - in QE-5.0.1)
and was fine. <br> So, I firmly believe that is an compilation issue, which
(simple or not... :-) ) I cannot figure out.<br><br>Some technical informations:<br></span><div> configuration:
./configure --enable-parallel --enable-openmp --enable-cuda
--with-gpu-arch=20 --with-cuda-dir=/usr/local/cuda --enable-magma<br></div><div>QE version: 4.3.2-GPU</div>Compilers used: gfortran Composer XE 2011<br><br>Thank you in advance for any comment.<br>Eugenio<span id="ab5efba9-6f84-4f27-bf02-f64104527c93"><br><br>-- <br>Eugenio Furtado de Souza<br>Laboratorio de Modelagem Molecular-LABMMOL<br>Universidade Federal do Rio de Janeiro<br>Av. Athos da Silveira Ramos No 149, CT, Bloco A, sala 609<br>tel: (21) 2562-7132<br>Cidade Universitária, Ilha do Fundão, Rio de Janeiro-RJ, CEP 21941-909<br><br>"Together the parts makes a giant..."<br></span></div></body></html>