No (valid) input file! exit.

[meghnashankar]

I am running XTB 6.4.0 with Crest 2.11.2. It was running on molecules with 134 and fewer atoms, but I am now attempting to run it on molecules with 188 and more atoms, and I get the error No (valid) input file! exit. Some more details: These are the commands I am using, first to preoptimize with XTB, then to use Crest.

srun -N 1 --ntasks-per-node=1 --mpi=none xtb $JOBDIR/tritet1_but_tsq.xyz --opt
srun -N 1 --ntasks-per-node=1 --mpi=none crest -gfnff $JOBDIR/xtbopt.xyz

For an almost identical molecule with two oxygen atoms instead of sulfurs, these commands work (with different input file name for XTB). I have triple checked all my paths in the shell script which makes me think there may be something wrong with my .xyz file. Both xtbopt.xyz and the original .xyz file read properly on other software like VMD.

Can this error arise due to issues with Crest or XTB itself, or is this definitely some file processing issue on my part?

[pprcht]

For crest it's not arbitrary when the input file is specified in the command. Instead of crest -gfnff $JOBDIR/xtbopt.xyz it should be the first argument crest $JOBDIR/xtbopt.xyz -gfnff Are you sure it's not just that?

[meghnashankar]

Thank you so much for the quick response. That is quite amazing. I changed the order of the arguments and it now works. I cannot believe it because I have been trying to figure out what is happening for 8 weeks, and this is the one thing I did not try. Strangely, the command ``` srun -N 1 --ntasks-per-node=1 --mpi=none xtb $JOBDIR/tritet1_but_sq.xyz --opt srun -N 1 --ntasks-per-node=1 --mpi=none crest -gfnff $JOBDIR/xtbopt.xyz

i.e. on a different molecule, and all the smaller molecules, worked. It's so helpful to know the correct syntax for submitting these!

[pprcht]

There is a fallback option for the code to automatically use a file called coord if no input has been specified by the user. Maybe for your smaller molecules you had this file in the directories from some other calculation?