Error during AIMD simulation of ZrCu metallic glasss
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Vahiya Mitanshu
Nov 30, 2023, 8:40:35 AM11/30/23
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Hello cp2k users,
I'm working on AIMD simulation of 128 atoms of ZrCu system. Firstly i optimized the structure by GEO_OPT(run_type). Then after i started the MD(RUN_TYPE) run to generate the melt. But i'm getting error of CPASSERT failed during this run. Could anyone provide hint what am i doing wrong. I have attached the files for reference.
Thanking you,
Mitanshu Vahiya.
I'm working on AIMD simulation of 128 atoms of ZrCu system. Firstly i optimized the structure by GEO_OPT(run_type). Then after i started the MD(RUN_TYPE) run to generate the melt. But i'm getting error of CPASSERT failed during this run. Could anyone provide hint what am i doing wrong. I have attached the files for reference.
Thanking you,
Mitanshu Vahiya.
Marcella Iannuzzi
Nov 30, 2023, 11:16:30 AM11/30/23
to cp2k
Hello Mitanshu Vahiya
The error is triggered by
&PROPERTIES
&ATOMIC
ENERGY TRUE
&END ATOMIC
&END PROPERTIES
&ATOMIC
ENERGY TRUE
&END ATOMIC
&END PROPERTIES
Regards
Marcella
Vahiya Mitanshu
Dec 1, 2023, 6:18:12 AM12/1/23
to cp...@googlegroups.com
Thank you for your response.
Now script is running fine.
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