The CASINO forum

There is After following change in ppots.f90: open(io_pp,file=psp_filename,status='old',iostat=ierr) if(ierr/=0)write(my_node+400,*)'ierr=',ierr ; call flush(my_node+400) if(ierr/=0)call errstop('READ_PPOTS','Error opening pseudopotential file ' & &//trim(psp_filename)//'.') and typing "...

I am running other jobs in the cluster. I was wondering If I change the code and compile, it does not affect other jobs.

Elaheh.

> Describe to me exactly the (presumably manual) process you use to restart the calculation. To restart for example a DMC calculation, all the required files are present in my directory. I only change config.out to "config.in", newrun to "F" and runtype to "dmc_stats"....

> OK - when you say 'usually', do you mean that sometimes it stops at the beginning of the calculation? If it does, then the whole business of restarts is irrelevant, and your >question can be boiled down to 'Why does CASINO sometimes stop when it tries to open my pseudopotential file?' >Is that a ...

>When does it stop with the pseudopotential error? At the beginning of the calculation or when you restart after you've run out of time? It usually stops when I restart after run out of time. >Is it the case that a calculation with the same set of input files can sometimes work (i.e. get through th...

Thank you for your advice. > I don't understand what you mean when you say "Then, I start running them with copying c_pp.data and pasting it into the folder including input files." First of all, what's all this 'copying and pasting'? You're not using Windows, are you? At what point are you...

Hi Mike, >I can't answer these two questions properly without knowing how jobs are run on your cluster, or what you're doing with your files. I am running DMC calculations by using dmc_stats runtype and have to do more moves. >Are you using runqmc to run them on a properly set-up computer (what's th...

As you know running VMC and DMC is time consuming. Usually my jobs are killed due to time limitations of clusters and I have to continue running them. But sometimes they are stopped with the "ERROR : READ_PPOTS. Error opening c_pp.data file" though I do not change anything and just continu...

Hi Mike,

Thanks!

Best regards,

Elaheh.

My question is about the difference between runtype "opt_vmc" and "vmc_opt". Would you please describe a little about the physics of "opt_vmc" and when is better to use this option. I looked at the casinohelp but I need more information.

Best regards,

Elaheh.