Problem with topology using FIST module.
Filip Formalik
filip.f... at gmail.com
Mon Aug 17 16:02:09 UTC 2015
During NVE simulation i obtain such error:
************************************************************
*** ERROR in check_subsys_element (MODULE topology_util) ***
************************************************************
*** Unknown element for KIND ***
*** <Y 0.1139083822 0.0693988117 -0.0087306842>. This problem can
be ***
*** fixed specifying properly elements in PDB or specifying a KIND ***
*** section or getting in touch with one of the developers! ***
*** Program stopped at line number 1371 of MODULE topology_util ***
However my KINDs are specified as follows:
&SUBSYS
&CELL
ABC 11.92 10.32302 10.59
&END CELL
&COORD
Y 0.1139083822 0.0693988117 -0.0087306842
Y 0.0188794583 0.0222607431 3.5426706725
...
F 7.3362485079 1.9049991884 3.4329320001
F 7.3501381454 1.9265275725 7.1587344471
&END COORD
&KIND Y
MASS 88.90584
ELEMENT Y
&END KIND
&KIND Na
MASS 22.98976
ELEMENT Na
&END KIND
&KIND F
MASS 18.99840
ELEMENT F
&END KIND
&END SUBSYS
I have no idea where my mistake is. Can anyone help me?
Cheers,
Filip
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