Question in starting the xtb optimization

[zhenghq0518]

Hello, I'm running a series of calculation with crest while encountering a common problem: the xtb optimizer in the start of the calculation cannot be started. My debug input is a ethene molecule and all inputs looks like this:

sbatch script:

!/bin/bash -l

SBATCH --nodes=1

SBATCH --ntasks=1

SBATCH --cpus-per-task=40

SBATCH --qos=lr_debug

SBATCH --time=00:30:00

SBATCH --partition=lr6

SBATCH --account=pc_mp

SBATCH --job-name=DLMcrest

crest ethene.xyz --T 40 --alpb hexane mv crest_best.xyz ethene_crest_best.xyz

exit

First few lines of output:

Command line input:

crest ethene.xyz --T 40 --alpb hexane

--T 40 (CPUs/Threads selected) --alpb hexane : implicit solvation

---

xTB Geometry Optimization

forrtl: severe (124): Invalid command supplied to EXECUTE_COMMANDLINE Image PC Routine Line Source
crest 00000000014DE1BF Unknown Unknown Unknown crest 000000000067416B xtbopt 184 confscript2_misc.f90 crest 0000000000698B84 MAIN__ 265 crest_main.f90 crest 0000000000402242 Unknown Unknown Unknown crest 00000000017025D0 Unknown Unknown Unknown crest 000000000040210E Unknown Unknown Unknown mv: cannot stat ‘crest_best.xyz’: No such file or directory

Would you please help me look into this? Thanks a lot!!

[pprcht]

While the "Invalid command supplied" suggests that there is an issue with finding the xtb binary, the line numbers given in the error report don't match up with the current source code. May I ask which CREST version you are using? It doesn't seem to be a current one.

[zhenghq0518]

The version is 2.12 Meanwhile, I discovered that I need to activate my installed conda environment to make the script run smoothly, so this issue is I guess, solved? lol

[zhenghq0518]

I just found the xtb package in my conda environment~

[pprcht]

Yes you need to have xtb sourced and in your path for 2.12. It doesn't matter if it is from conda or installed separately