Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Restart issue in derivative couplings with orbitals_type : 'both' #329

Open
juliette1996 opened this issue Jun 9, 2021 · 0 comments
Open
Labels

Comments

@juliette1996
Copy link
Contributor

juliette1996 commented Jun 9, 2021

Hello, I'm having some issues with the restart of a derivative coupling calculation when using the keyword orbitals_type : 'both' in my yml input.
With orbitals_type : 'both', if a job is stopped after the calculation of the first few points, a restart will recalculate all the points from the beginning. On the other hand, when using the same yml input without orbitals_type : 'both' (line commented with #), a restart will correctly take place, thus recognizing that the first few points have already been calculated.
I attach you my yml input file. I'm working with the last versions of both qmflows and nano-qmflows and cp2k/7.1.0.

workflow: distribute_derivative_couplings
project_name: triplet_at_singlet_34K
dt: 2.5
active_space: [30, 30]
algorithm: "levine"
orbitals_type : 'both'
tracking: False
path_hdf5: "triplet_at_singlet_34K.hdf5"
path_traj_xyz: "qmworks-cp2k-pos-1.xyz"
scratch_path: "/scratch-shared/ncvul158/gbiffi"
workdir: "."
blocks: 5
job_scheduler:
  free_format:  "
   #!/bin/sh\n
   #SBATCH -N 2\n
   #SBATCH --tasks-per-node 24\n
   #SBATCH -t 00:20:00\n
   #SBATCH -p short\n\n

   conda activate escience\n
   module load 2020\n
   module load CP2K/7.1.0-foss-2020a\n
   module unload SciPy-bundle\n
   module unload Python\n\n"

cp2k_general_settings:
  basis:  "DZVP-MOLOPT-SR-GTH"
  potential: "GTH-PBE"
  path_basis: "/home/ncvul158/cp2k_basis/"
  cell_parameters:    35.658222233
  cell_angles: [90, 90, 90]
  file_cell_parameters: "qmworks-cp2k-1.cell"
  periodic: XYZ
  executable: cp2k.popt

  cp2k_settings_main:
    specific:
      template: pbe_main

  cp2k_settings_guess:
    specific:
      template: pbe_guess
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
Projects
None yet
Development

No branches or pull requests

1 participant