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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Access denied when attempting to reproduce example 1 #247

Open skepticchemist opened 5 months ago

skepticchemist commented 5 months ago

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

   ==============================================
   |                                            |
   |                 C R E S T                  |
   |                                            |
   |  Conformer-Rotamer Ensemble Sampling Tool  |
   |          based on the GFN methods          |
   |             P.Pracht, S.Grimme             |
   |          Universitaet Bonn, MCTC           |
   ==============================================
   Version 2.12,   Thu 19. Mai 16:32:32 CEST 2022

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:

crest struc1.xyz --gfn2 --gbsa h2o -T 4

-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

pprcht commented 5 months ago

well that is not something we can fix within the code. You'd need to talk to your computing officer/admin to get the correct permissions for your user account. Of course there is always the option to copy the binaries to some place accessible to you and put them in your path variable.