error 52

DL_POLY
#1

Dear users,
I get error 52
error - end of FIELD or MPOLES file encountered

while running DLPOLY on the following FIELD file

DL_POLY TEST CASE: GcA with Tersoff Potential

UNITS ev
MOLECULES 1
GcA
NUMMOL 1
ATOMS 474553
Si 28.0855 0.00
C 12.0100 0.00
FINISH
TERSOFF 2
C ters 1393.6 3.4879 346.74 2.2119 1.80
2.10 1.5724e-7 0.72751 38049.0 4.3484 -0.57058
Si ters 1830.8 2.4799 471.18 1.7322 2.70
3.00 1.1000e-6 0.78734 100390.0 16.217 -0.59825
C C 1.0 1.0
Si Si 1.0 1.0
Si C 0.9776 1.0
CLOSE

in the CONFIG file I have 474553 atoms
please help I have tried everything with no success
Thanks, Jacopo Simoni

#2

Dear Jacopo,

you miss some info in the field on system description.

can you upload the config somewhere and send the link to [email protected] to reconcile them

Regards,
Alin

Without Questions there are no Answers!

#3

The system is made of silicon with 2 carbon atoms in the middle, is it correct to consider the entire system as a molecule of 474553 atoms ?

#4

Ciao Jacopo,

yes is correct but the pattern in the field needs to match

Si 28.0855 0.00 XXX
C 12.0100 0.00 2
Si 28.0855 0.00 YYY
XXX+YYY+2 shall add up... to whatever you have in the atoms...
I do not seem to find any C in your config...

Regards,
Alin

Without Questions there are no Answers!