| Dear Siesta users, I am running the test calculation for an Au electrode found in the TranSiesta-TBTrans directory under the /src/Test/ directory included in the siesta 3.1 distribution. Although the run completes with no error, no system.TSHS file is generated. I have attempted similar runs invoking the transiesta executable with the same unfortunate result. I run transiesta with the command line transiesta <input.fdf > elec.out to my knowledge transiesta was compiled successfully with the system architecture. Siesta 3.1 also works well as compiled. These problems were encountered while running in the Huygens super computer cluster with the following architecture and compilation options: Siesta Version: siesta-3.1 Architecture : power6-linux-xlf Compiler flags: mpfort -compiler xlf90_r -O3 -q64 -qarch=pwr6 -qtune=pwr6 -qcache=auto -qnolm -qstrict -qessl -qflag=w:w PARALLEL version * Running on 16 nodes in parallel My questions to you are: Is the failure to produce the *.TSHS file associated with with the input file or is it a known problem due to bad compilation of transiesta? and most importantly: how can I fix this? The input file from the Test calculation is attached I thank you in advance for you help. |
elec_au_111_abc.fdf
Description: Binary data
Diana Otálvaro Computational Material Science MESA+ Institute for Nanotechnology University of Twente Carre 4049 Postbus 217 NL-7500 AE Enschede tel: +31-53-489-2986 |
