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request for variable numbers of atoms for QM calculations (in quick_api_module) #275
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Hi @akashpg1996, This is currently not possible in QUICK but I think you can make it work with a moderate coding effort. What changes have you made so far? |
after this error I made some changes-- during first quick call, I am calling setQuickJob from api and before passing subsequent changed atom number, atomtypes and coordinates ,I am doing following things in output for first fragment I am getting,
and when I am passing second specie info, getting
I am unable to figure out what I am missing. |
Do you recompute the density matrix during second MD step? |
No. I didn't. I mean not intentionally. I just directly called "getQuickEnergyGradients". If it is needed to calculate again what would be the procedure ? |
It happens here: https://github.com/merzlab/QUICK/blob/master/src/modules/quick_api_module.f90#L523-L533. You can update the conditional statement to always run the stuff within the body if atom number of changed along the MD. |
That worked ! .... We are saved. Thank you very much for your kind support. @Madu86 |
Awesome! You are welcome.. |
Do we need to keep this open? It sounds like this feature request has been resolved. Should we change our release version source code accordingly? |
Hi QUICK,
I am using api module for getting energy and gradients to calculate frequencies of some species. My molecular specie is containing fragments A and B with different atom numbers. I am trying it by passing number of atoms for each fragments by reallowcating quick_api variables. I am getting following error,
quick_cusolver.c:165: cuda_diag_: Assertion `CUSOLVER_STATUS_SUCCESS == cusolver_status' failed.
API module have utility to handle variation in ptchg (external charges) but not in total number of atoms in the QM system. In some MD codes like NAMD there we can define QM region around the molecule in which, solvents can considered as QM atoms. in such regions number of QM atoms can change as simulations proceeds. is it possible that quick can handle the variation in QM atoms through api mode ?
please help.
Thank you
Akash
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