Re: [Wien] qtl: error reading parallel vectors

2020-10-24 Thread Peter Blaha
can try please let me know. Best regards Christian *Fra:* Wien på vegne af Gavin Abo *Sendt:* 21. oktober 2020 07:02:01 *Til:* wien@zeus.theochem.tuwien.ac.at *Emne:* Re: [Wien] qtl: error reading parallel vectors I'm not sure about the physics of the following WIEN

Re: [Wien] qtl: error reading parallel vectors

2020-10-24 Thread Laurence Marks
ything else I can > try please let me know. > > Best regards > Christian > > > -- > *Fra:* Wien på vegne af Gavin > Abo > *Sendt:* 21. oktober 2020 07:02:01 > *Til:* wien@zeus.theochem.tuwien.ac.at > *Emne:* Re: [Wien] qtl: error

Re: [Wien] qtl: error reading parallel vectors

2020-10-24 Thread Christian Søndergaard Pedersen
know. Best regards Christian Fra: Wien på vegne af Gavin Abo Sendt: 21. oktober 2020 07:02:01 Til: wien@zeus.theochem.tuwien.ac.at Emne: Re: [Wien] qtl: error reading parallel vectors I'm not sure about the physics of the following WIEN2k 19.2 parallel calculation (w

Re: [Wien] qtl: error reading parallel vectors

2020-10-24 Thread Gavin Abo
Regarding [1], I did expect that you would have to submit the commands within your job script via the SLURM workload manager on your system with something like [5,6] sbatch my_job_script.job or by whatever method you have to use on your system. Where, the commands at [7] are in

Re: [Wien] qtl: error reading parallel vectors

2020-10-20 Thread Gavin Abo
I'm not sure about the physics of the following WIEN2k 19.2 parallel calculation (with all patches at [1] applied), but mechanically the "x qtl -p -telnes" seems to have run without error. I typically have SCRATCH in my .bashrc set to "./" but used another location