Error when Running crest for some metal complexes

[Msafy2021]

Hi all,

I am trying to do a conformational search for some metal companies and got this error.
Please note: I can not find the mentioned file "/home/conda/feedstock_root/build_artifacts/crest_1653057505696/work/src/confscript2_misc.f90"

---

Now appending opt.xyz file with new structures
At line 1068 of file /home/conda/feedstock_root/build_artifacts/crest_1653057505696/work/src/confscript2_misc.f90
Fortran runtime error: End of file

Error termination. Backtrace:
#0 0x2ba5b96488e5 in list_formatted_read_scalar
at ../../../libgfortran/io/list_read.c:2308
#1 0x5624d0c77b22 in ???
#2 0x5624d0c7e02d in ???
#3 0x5624d0c74bc0 in ???
#4 0x5624d0d6dc3e in ???
#5 0x5624d0c06340 in ???
#6 0x2ba5bbca0554 in ???
#7 0x5624d0c06370 in ???
running RMSDs...
done.
E lowest : 0.00000

[pprcht]

Hi,
I see you are running the conda version, but this hasn't been updated for a while now. Could you build the program from source, or try running the continuous release build?

[Msafy2021]

Thank you, Philipp, for your response. I will give your suggestion a try. However, I'm wondering if this error could be related to the molecule I'm working with. I have run multiple calculations, and all of them completed successfully except for one or two files that gave me this error. Specifically, I used various organic ligands with the same metal, and all of them terminated normally except for the one that has Isopropyl groups.

[Msafy2021]

Also, Below you will find more details about the error, it is showing that the error happened in the Structure Crossing (GC). Can I optimize the structures in "crest_conformers.xyz" manually and then select the best conformer?

 ========================================
 |        Structure Crossing (GC)       |
 ========================================

=============================

threads = 20

=============================
input file name : crest_rotamers_3.xyz
number of atoms : 68
number of points on xyz files : 23
conformer energy window /kcal : 6.00
CN per atom difference cut-off : 0.3000
RMSD threshold : 0.2500
max. # of generated structures : 350
reading xyz file ...

in E window 23

generating pairs ... 275
generated pairs : 3
number of clash discarded : 250
average rmsd w.r.t input : 1.02990
sd of ensemble : 0.92263
number of new structures : 3
removed identical structures : 0
writing 3 TMPCONF* dirs ...

GC: loose pre-optimization

Starting optimization of generated structures
3 jobs to do.
1 2 3
done.
Now appending opt.xyz file with new structures
At line 1068 of file /home/conda/feedstock_root/build_artifacts/crest_1653057505696/work/src/confscript2_misc.f90
Fortran runtime error: End of file

Error termination. Backtrace:
#0 0x2ba5b96488e5 in list_formatted_read_scalar
at ../../../libgfortran/io/list_read.c:2308
#1 0x5624d0c77b22 in ???
#2 0x5624d0c7e02d in ???
#3 0x5624d0c74bc0 in ???
#4 0x5624d0d6dc3e in ???
#5 0x5624d0c06340 in ???
#6 0x2ba5bbca0554 in ???
#7 0x5624d0c06370 in ???
running RMSDs...
done.
E lowest : 0.00000

[pprcht]

Yes, the crest_conformers.xyz should contain all conformers up to the crash. You could try starting an optimization of all the points in there with crest coord --mdopt crest_conformers.xyz
If the error keeps reoccurring in the GC step, it might be best to turn it off (--nocross)

[Msafy2021]

Thank you, Philipp, I tried using crest coord --mdopt crest_conformers.xyz and it worked as I want.