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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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Problem with CREST calculation #125

Closed jandkov closed 5 months ago

jandkov commented 2 years ago

Hello, I have installed CREST and xTB following the manual. xTB works well and I am able to calculate for example SP energies and optimizations, but If I try to use CREST the process freezes after printing the initial options without any error. The process "runs" but does not calculate anything:

       ==============================================
       |                                            |
       |                 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 xtbopt.xyz --gfn2 --T 4

  -gfn2 : Use of GFN2-xTB requested.
  --T 4 (CPUs/Threads selected)

 -------------------------
 xTB Geometry Optimization
 -------------------------

Any idea how to fix this issue?

pprcht commented 2 years ago

What exactly do you mean by "runs"? Is an xtb instance running and you see this in a system process monitor?

My first guess would be that crest didn't find xtb and hence is not able to start the calculation. Have you sourced/added everything to the PATH variable? Maybe try to specify the xtb binary with the -xnam command. Or check the settings in a "dry run" by adding -dry to the command you have used.

github-actions[bot] commented 5 months ago

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