Closed Bitumelourd closed 5 months ago
Hi, It is still the same issue as mentioned in #171, the conda version itself is not up to date since we didn't update to a new program version yet. Try the continuous release version for the most current binary.
Thank you for your quick response!
I tried with the continuous release version and encountered new problems.
With the constraints file:
forrtl: severe (174): SIGSEGV, segmentation fault occurred
Image PC Routine Line Source
crest 00000000012BC040 Unknown Unknown Unknown
crest 00000000006F3F50 Unknown Unknown Unknown
crest 00000000006F388F Unknown Unknown Unknown
crest 0000000000673D24 simpletopo_ 270 ztopology.f90
crest 00000000006719D5 simpletopo_file_ 79 ztopology.f90
crest 00000000004A823C inputcoords_ 2291 confparse.f90
crest 0000000000491AF1 parseflags_ 670 confparse.f90
crest 000000000068412B MAIN__ 53 crest_main.f90
crest 0000000000402B0D Unknown Unknown Unknown
crest 00000000012BE310 Unknown Unknown Unknown
crest 00000000004029EE Unknown Unknown Unknown
Without the constraints file, CREST starts normally and ends with:
-------------------------
xTB Geometry Optimization
-------------------------
Geometry successfully optimized.
WARNING! Change in topology detected!
The topology change was seen in the initial geometry optimization.
This could be an artifact of the chosen theory level (--gfn2).
You can check the optimization trajectory in the "xtbopt.log" file.
Try either of these options:
A) Pre-optimize your input seperately with xtb and use the optimized
structure as input for CREST. (Only recommended if structure is intact)
B) Restart the same CREST call as before, but ignore the topology change
by using the "--noreftopo" keyword. (May produce artifacts)
C) Fix the initial input geometry by introducing bond length constraints
or by using a method with fixed topology (GFN-FF).
abnormal termination of crest
What's inside you constraints file? From the error message this seems to be some IO thing, but I can't tell what exactly breaks.
My constraints file is:
$constrain
atoms: 12, 13, 17
force constant=1
reference=struc.xyz
distance: 12, 13, auto
distance: 13, 17, auto
$metadyn
atoms: 1-11, 14-16, 18-22
$end
This is like my other TS conformational searches on CREST that end normally.
hm ok, this doesn't really get me anywhere. Can you send me your input so I could try to reproduce it locally? You can do it via email if you don't want to post it here.
This issue had no activity for 6 months. It will be closed in 1 week unless there is some new activity.
Hello
I am having a problem when running CREST on the TS conformation search. Most of my calculations end well, but for some of them, they end on :
I found this message in the logfile:
I researched the previously reported issues, found this one https://github.com/crest-lab/crest/issues/171 and verified that my conda is up to date. I also tried another geometric input based on what CREST gave in the first round of iteration without success.
What would you suggest?
Thanks in advance