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