Dear CP2K users/team,
I am trying to do QMMM simulation of diaspore surface as shown in figure
below. I want to do QMMM simulation using LINK atoms approach and I defined
top layer as QM and bottom layer as MM.
<https://lh3.googleusercontent.com/-So3vZMWbbms/WseGz0N-B-I/AAAAAAAADs0/oWonQtbGNdc0bjkpb396C_fsWp17cOzvwCLcBGAs/s1600/qmmm_edit.png>
When I assign QM1 and MM, QM2 and MM as links in LINK section I got below
error.
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ CPASSERT failed
*
* |
*
* O/|
*
* /| |
*
* / \
qmmm_init.F:1118 *
*******************************************************************************
===== Routine Calling Stack =====
2 qmmm_env_create
1 CP2K
But when I define link section with QM1 atom and MM atom only, the
simulation is running (may be not accurate) and also if I define QM2 atom
with MM atom only then the simulation is running. But when I define both I
get the error mentioned above.
Please let me know if you have any suggestions. Have a nice weekend.
Thanks and Regards,
Prasanth.
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