Open jsanvi11 opened 3 months ago
Dear Developers,
I hope this message finds you well.
I am encountering the following error while running Dynamics with Hessian:
"STOP 1 Warning: Decoherence correction turned off! You have to give an initial state!"
Here is the submission command I used:
sh
python /home/tus35468/miniconda3/envs/ml2/bin/schnarc_md.py pred ../../../DBs/Fulvene.db ../../../Models/Model1 --hessian --nac_approx 1 0.037 0.037 >> NN.log 2>> NN.err
This is the last part of the output.log:
mathematica
Initial State and Coefficients
=============================================================
Setting state and coefficients for SHARC dynamics.
Could you please assist me in resolving this issue? Your help would be greatly appreciated.
Dear Developers,
I hope this message finds you well.
I am encountering the following error while running Dynamics with Hessian:
"STOP 1 Warning: Decoherence correction turned off! You have to give an initial state!"
Here is the submission command I used:
sh
python /home/tus35468/miniconda3/envs/ml2/bin/schnarc_md.py pred ../../../DBs/Fulvene.db ../../../Models/Model1 --hessian --nac_approx 1 0.037 0.037 >> NN.log 2>> NN.err
This is the last part of the output.log:
mathematica
Atom mask (only active): 1 C T 2 C T 3 C T 4 C T 5 C T 6 C T 7 H T 8 H T 9 H T 10 H T 11 H T 12 H T Atom mask will be used for kinetic energy adjustment.
=============================================================
Setting state and coefficients for SHARC dynamics.
Could you please assist me in resolving this issue? Your help would be greatly appreciated.