Dear all, I have a 64-core system. These 64 cores are actually four 16-core cpus. I also have 128 GB of RAM. I have many SIESTA runs so I run each of them on 4 cores with the following command:
$ mpirun --bind-to none -np 4 siesta.3.2 < MoS2.fdf > MoS2.out The parallel compilation is correct. Currently I have run the following .fdf file and it has taken a long time on 4 cores since ">> Start of run: 6-DEC-2014 16:38:02" and it has not yet finished. Any helps for speeding up my calculations through changing the .fdf file is highly appreciated. I have attached my .fdf file. Bests, Mohammad
MoS2.fdf
Description: application/vnd.fdf
