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Access denied when attempting to reproduce example 1 #247
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well that is not something we can fix within the code. |
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Hi all, i was wondering if you could help me.
I am having trouble reproducing example 1. I am using my cluster computer which runs on linux to run crest.
Currently i keep on getting the error below:
[username@owens-login04 ~]$ crest struc1.xyz --gfn2 --gbsa h2o -T 4
Using the xTB program. Compatible with xTB version 6.4.0
Cite work conducted with this code as
• P.Pracht, F.Bohle, S.Grimme, PCCP, 2020, 22, 7169-7192.
• S.Grimme, JCTC, 2019, 15, 2847-2862.
and for works involving QCG as
• S.Spicher, C.Plett, P.Pracht, A.Hansen, S.Grimme,
JCTC, 2022, 18 (5), 3174-3189.
with help from:
C.Bannwarth, F.Bohle, S.Ehlert, S.Grimme,
C.Plett, P.Pracht, S.Spicher
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
Command line input:
-gfn2 : Use of GFN2-xTB requested.
--gbsa h2o : implicit solvation
-T 4 (CPUs/Threads selected)
xTB Geometry Optimization
Initial geometry optimization failed!
Please check your input.
So i attempted to run this command crest struc1.xyz --gfn2 --gbsa h2o -T 4, but i got acces denied.
I amso attempted "> xtb struc1.xyz --opt" and got access denied.
Is there some way to bypass this error?
Thanks in advance
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