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
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.