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To Reproduce
xtb --gfn 2 --ohess --input xcontrol mol_10.xyz > xtbopt.out &
xcontrol and xtbopt.out files are attached (renamed to .txt due to github requirement) xcontrol.txt xtbopt.txt
The text was updated successfully, but these errors were encountered:
Describe the bug
xTB (ver 6.7.1) --ohess fails on NERSC (https://docs.nersc.gov/)
xTB --opt followed by --hess works properly
xTB --ohess works on my PC and Grace (https://docs.ycrc.yale.edu/clusters/grace/)
To Reproduce
xtb --gfn 2 --ohess --input xcontrol mol_10.xyz > xtbopt.out &
xcontrol and xtbopt.out files are attached (renamed to .txt due to github requirement)
xcontrol.txt
xtbopt.txt
The text was updated successfully, but these errors were encountered: