yes you are right. I removed the -pernode and now I am running the code with mpi+openmp...
I am running to code with a PBS script on a cluster with 4 nodes x 16 cores per node....
Hi, thanks for the reply. Now I'm compiling with this make.inc file MAKE = make F90_OPTS...
It seems to me that the mixing procedure is not implemented for the HF calculation....
Hi, I have some problem converging an HF calculation. This is the input file tasks...
Hi, I have some problem converging an HF calculation. This is the input file tasks...
Hi, I'm trying to install elk with MPI. This is my make.inc file MAKE = make F90_OPTS...
Thanks for the suggestions
Hello, I am trying to use elk with small molecules. This is how my input file looks...
Hello, I would like to learn how to use elk to do compute some spectra within rdmft...