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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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CREST 3.0.1 won't run the published graphene example #323

Open Cobalt-59 opened 1 month ago

Cobalt-59 commented 1 month ago

Hi Dr.  Pracht,

Could you please have a look at the code in CREST 3.0.1? Specifically, I was previously able to run the test example (tyrosine on graphene) from the literature/CREST documentation website using CREST V 2.12 with no problems.

However, this example no longer works in CREST 3.0.1 when using exactly the same input files. I've tried everything and checked everything as best I can with no luck. My terminal output indicates an early stop:

 Command line input:  $ crest Tyr_Ghex.tmol --subrmsd --shake 0 --tstep 1 --cinp constraints.inp

  --cinp : constraints.inp

  file present.  content of the constraining file (sorted):

$constrain   atoms: 1-252   force constant=0.5   reference=Tyr_Ghex.ref $metadyn   atoms: 253-276 Parsing xtb-type input file constraints.inp to set up calculators ...

There is no further output after the last line above. The odd thing is that the coord file gets written, but then the program stops because it says the coord file does not exist.

Others may have reported a similar issue here. In any event, it would be appreciated if you could help us out a bit as CREST is proving to be useful for our research.

A ZIP file with the job files from the run directory is included below for inspection.

check_run1.zip

Thanks & Best

pprcht commented 1 month ago

It starts up just fine for me. Maybe it requires a bit more memory due to all the constraints? Either that, or it is related to #314 and you need to update to the continuous release.

Also, as a side note, I probably wouldn't attempt to use the ref constraint for such a large system anymore. Freezing the atoms is more reasonable. I'll need to update/create a new example for that.