Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current

2024-05-12 Thread Michael Fechtelkord via Wien
It shows  EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode current    -green -scratch /scratch/WIEN2k/ -noco in all cases and in htop the values I provided below. Best regards, Michael Am 12.05.2024 um 16:01 schrieb Peter Blaha: This makes sense. Please let me know

Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current

2024-05-12 Thread Peter Blaha
This makes sense. Please let me know if it shows EXECUTING: /usr/local/WIEN2k/nmr_mpi -case MS_2M1_Al2 -mode current-green -scratch /scratch/WIEN2k/ -noco or onlynmr -case ... In any case, it is running correctly. PS: I know that also the current step needs a lot of

Re: [Wien] Error in IRelast initialization for tetragonal structure | too many arguments

2024-05-12 Thread morteza jamal via Wien
Dear Peter,Thank you very much for your guide and help.Sorry for my delay for replying.With best,Morteza  Sent from Yahoo Mail on Android___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien

Re: [Wien] [WIEN2k] abort of CPU core parallel jobs in NMR calculations of the current

2024-05-12 Thread Michael Fechtelkord via Wien
Hello all, hello Peter, That is what is really running in the background (from htop: this is a new job with 4 nodes but it was the same with 8 nodes -p 1 - 8), so no nmr_mpi. TIME+ Command 96.0 14.9 19h06:05 /usr/local/WIEN2k/nmr -case MS_2M1_A12 -mode current -green -scratch