Hello, I’m trying to install siesta on GPU and using the attached make file. I’ve used the instructions from pervious forum post (link). The compilation is successful, but siesta is not using any GPU, I’ve check the NVIDIA SMI command and it prints following in the output:
“Skipping GPU init, should have already been initialized" I've added following tags in the input file: diag-algorithm elpa-2 diag-elpa-usegpu T diag-blocksize 16 And running the calculations using the following mpirun command on 4 V100 gpus (with and without gpu_bind script): mpirun --map-by socket:PE=1 --report-bindings -np 4 ./gpu_bind.sh siesta < run.fdf > run.out Any help would be appreciated. Regards, Ghadiyali Mohammed Kader Post Doctoral Fellow King Abdullah University of Science and Technology -- This message and its contents, including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.
arch.make
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-- SIESTA is supported by the Spanish Research Agency (AEI) and by the European H2020 MaX Centre of Excellence (http://www.max-centre.eu/)
