The CASINO forum

Am I mistaken, or are the SG-15 Optimized Norm Conserving PPs?! They have several projection channels for one angular momentum. This is not compatible with the current way of using PPs in Casino (and other QMC codes). The way how PPs are evaluated comparatively efficiently in QMC is by using a Lebed...

Dear casino users and developers, Concerning Tmoves, the casino manual states that A further disadvantage is that this option requires a truly enormous amount of memory in systems with large numbers of particles (seeing if this can be reduced remains a project). The default of use tmove is F and we ...

Dear Eric, I had a quick look at the source. First of all, this errorcatch was only added some time after 5.1 (but beware: There was a different issue in the 5.1 version, which is gone in 5.3 (I checked), so do not revert to 5.1!). In any case, the error is to be expected the way it is coded right n...

Dear Neil, Thank you for your answer. Just to make this a bit clearer for anybody who ever has the same question> One just has to make sure one restarts with opt_vmc or with vmc_opt depending on where it stopped. Concerning the random numbers: These are read in as long as there is a config.in file. ...

Is there any reasonable possibility to restart a vmc optimization after a timeout called by max_runtime? The outfile does tell you that the next iteration will not fit into the allotted timeslot, but restarting is not possible using the --continue flag. Is there any reasonable method to do so? Simpl...

Hi Mike, thanks for looking into it. Here come a few answers: 1.) I tried running the code from 2016-03-01 with only a few minor fixed (the ones I sent you - I never touched on memory. May have invented a new integer somewhere, but nothing more) -> did not help 2.) I used mpiifort, mpiicc and mpiicp...

Hi Mike! So here comes my submitscript: #!/bin/bash #SBATCH -p normal #SBATCH --constraint=haswell #SBATCH -n 24 #SBATCH -c 1 #SBATCH -t 0-4:00:00 #SBATCH -N 1 #SBATCH -J casino module load mpi/impi; module load blas/mkl; module load mkl; module load fortran/intel; module load c/intel export OMP_NUM...

Dear Casino users and developers, I am running a vmc calculation with shared memory. Unfortunately it crashes, because it tries to take more memory than available on the node. However, I do not understand why it wants that much memory at all. My blip file is about 4G and my nodes have 65G of storage...

Dear Neil, thank you for your reply. I can totally follow your logic and I do not want to suggest that it should be done differently. All I am saying is that it is apparently sometimes done differently, so I am trying to find a good explanation why. The reason I put forward seems to be the best expl...

Hi Neil, I totally agree that a wavefunction from a converged grid would be suboptimal for the cell. That is what I tried to say with "true nodes of the infinitely repeated supercell and thus the system which is actually described in QMC" in the case of an scf calculation. However, I would...