Hi! I am trying to run the example 1 on the website and I keep running into an error:
ERROR STOP error while reading input coordinates
Error termination. Backtrace:
#0 0x71fdd8823e59 in ???
#1 0x71fdd8824a71 in ???
#2 0x71fdd882610b in ???
#3 0x57ff632f0964 in __strucrd_MOD_rdxmol
at /home/export/leticiam/crest/src/strucreader.f90:1028
#4 0x57ff632f1803 in __strucrd_MOD_rdcoord
at /home/export/leticiam/crest/src/strucreader.f90:936
#5 0x57ff6314a0f3 in qcg_grow_
at /home/export/leticiam/crest/src/qcg/solvtool.f90:662
#6 0x57ff63154798 in crest_solvtool_
at /home/export/leticiam/crest/src/qcg/solvtool.f90:87
#7 0x57ff62e86a4f in crest
at /home/export/leticiam/crest/src/crest_main.f90:263
#8 0x57ff62e84efe in main
at /home/export/leticiam/crest/src/crest_main.f90:25
I have tried downloading crest with different methods (Conda, using the executable from Github and also by compiling from source). Crest runs normally for conformer search on this machine (Ubuntu). However, QCG is not working... I am using xtb 6.7.1
Hi! I am trying to run the example 1 on the website and I keep running into an error:
I have tried downloading crest with different methods (Conda, using the executable from Github and also by compiling from source). Crest runs normally for conformer search on this machine (Ubuntu). However, QCG is not working... I am using xtb 6.7.1