[CP2K-user] [CP2K:18876] Error CPASSERT failed
李亜飛
liyafei915 at gmail.com
Wed May 31 23:48:28 UTC 2023
----------------------------------------------------------------------
COLVARS| COLVAR INPUT INDEX: 1
COLVARS| ANGLE >>> ATOMS: 2 1
3
----------------------------------------------------------------------
*******************************************************************************
* ___
*
* / \
*
* [ABORT]
*
* \___/ CPASSERT failed
*
* |
*
* O/|
*
* /| |
*
* / \
topology_input.F:491 *
*******************************************************************************
===== Routine Calling Stack =====
2 topology_control
1 CP2K
Dear CP2K Developers
I want to optimize the structure of the molecule with a fixed angle, but
the above error occurs, how should I deal with it.
Below is my input file, I have not encountered this error when calculating
other molecules in the past.
&GLOBAL
PROJECT TEA-angle
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&TOPOLOGY
&CENTER_COORDINATES
&END CENTER_COORDINATES
&END TOPOLOGY
&CELL
A 12.69795635 0.00000000 0.00000000
B 0.00000000 12.69795635 0.00000000
C 0.00000000 0.00000000 12.69795635
PERIODIC NONE #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
Al 6.25844178 6.24123337 6.25390079
C 4.71535929 6.61449712 7.41318518
C 4.31919852 5.54489495 8.45350184
C 7.44733104 4.71955677 6.62556539
C 8.51982521 4.38440723 5.56581823
C 6.65611544 7.44915814 4.75480001
C 5.58792104 8.50291950 4.38887394
H 4.92828778 7.56155266 7.92277247
H 3.85872637 6.85123825 6.77474490
H 5.14403471 5.31196156 9.12896976
H 4.03199595 4.60604273 7.97825945
H 3.47691363 5.85937040 9.07350277
H 7.93291930 4.92215457 7.58704208
H 6.83117297 3.83805383 6.82663728
H 9.15766026 3.55096328 5.86824032
H 9.17486999 5.23427128 5.36891923
H 8.07064596 4.11064966 4.60994187
H 6.89759443 6.84111031 3.87822574
H 7.60125404 7.95201132 4.99087114
H 4.65468622 8.03569671 4.07159530
H 5.90946558 9.15671042 3.57527899
H 5.34240789 9.14354444 5.23683715
&END COORD
&COLVAR
&ANGLE
ATOMS 2 1 3
&END ANGLE
&END COLVAR
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