ERROR in topology_generate_molecule
Papy
bovi... at gmail.com
Thu Jun 30 09:11:00 UTC 2011
Hello,
I am a neophyte in CP2K simulation. When a lauch the simulation I have
this error :
*******************************************
*** ERROR in topology_generate_molecule ***
*******************************************
*** CP2K requires molecules to be contiguous and we have detected a
non ***
*** contiguous one!! In particular a molecule defined from index
( 1) ***
*** to ( 8881) contains other molecules, not connected! Too late at
this ***
*** stage everything should be already ordered! If you have not
yet ***
*** employed the REORDERING keyword, please do so.It may help to fix
this ***
***
issue.
***
===== Routine Calling Stack =====
7 topology_generate_molecule
6 connectivity_control
5 topology_control
4 fist_init
3 fist_create_force_env
2 qmmm_create_force_env
1 CP2K
CP2K| Abnormal program termination, stopped by process number 0
ERROR: 0031-250 task 0: Terminated
Thank you
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