The CASINO forum

Hi Mike, Thanks for your thorough reply. So regarding the grid density issue that you pointed out in the old post, which you forwarded to me, I am wondering something. What criteria should we apply while choosing the sufficient grid density? Maybe I am thinking too simple, but should it be just enou...

Dear CASINO Users, As I checked the latest version of the manual, I came across with this (in page 112): START MOLECULAR DENSITY Accumulation carried out using VMC Grid size 100 100 1 Coordinates of A 3.0000000000000000 3.0000000000000000 2.9999999999999999E-002 Coordinates of B -3.0000000000000000 ...

Hi Mike,

I am using 13.3 intel fortran compiler, indeed. Good to hear that it is not something that can affect the results. Thanks for the feedback. I should have switched to current beta already.

Best,
Kayahan

Here is the answer to my own question with current beta, v2.13.415, it works, but I would appreciate if anyone is willing to answer why such an occurred in the first place, to make sure that I am doing everything correct.

Here is a correction that I should make to myself. I realized that I forgot to subtract the electrons that are in the pseudo potential, that is why I get the gwfdet_setup warning. However, the final error is still the same. Just to be sure, I also increased vmc_nstep and vmc_nconfig_write, but it ha...

Dear CASINO users, I get the following error when I perform vmc_opt run: ================================================== PERFORMING VARIANCE MINIMIZATION CALCULATION No. 1 ================================================== ERROR : COPY_CONFIG_FILE Problem reading FIDET for config 1. CASINO intern...

Same arch file is also working for Edison, though I didn't check the code if there can be minor incompatibilities about the queue part etc.

Kayahan

Thanks a lot for clear explanation, it is working well.

Best,
Kayahan

Here is the output when verbosity is set to 5. Its version is 2.12.1. runqmc -p 96 -T 1h --verbosity=5 Loading tags from linuxpc-path-pbs-parallel.hopper-nersc.arch TYPE of machine is 'cluster' Have set SUBMIT_SCRIPT='qsub &SCRIPT&' Dependency tree: tags[4] = user_allowed_QUEUE user_default_...

Thanks Mike for quick reply. You are right that CORES_PER_NODE_CLUSTER parameter is set as 12 in the original file and I changed it to 24 because there are actually 24 cores in Hopper's computation nodes. I forgot to mention about that in my previous mail. http://www.nersc.gov/users/computational-sy...