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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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forrtl: severe (174): SIGSEGV, segmentation fault occurred #145

Closed jacopo-lupi closed 8 months ago

jacopo-lupi commented 1 year ago

Hi all,

I am running a standard conformational analysis on butane-1,4-diol. I get this segmentation fault error

========================================
     |        Structure Crossing (GC)       |
 ========================================
 =============================
  # threads =          19
 =============================
 input  file name : crest_rotamers_4.xyz
number of atoms                :    16
number of points on xyz files  :   232
conformer energy window  /kcal :    6.00
CN per atom difference cut-off :  0.3000
RMSD threshold                 :  0.2500
max. # of generated structures : 250
 reading xyz file ...
 # in E window                232
 generating pairs ...       27027
forrtl: severe (174): SIGSEGV, segmentation fault occurred
forrtl: severe (174): SIGSEGV, segmentation fault occurred

Can anyone help me with this? I tried with a different conformer starting guess and nothing changed.

Best

pprcht commented 1 year ago

Hi, As pointed out in #109 and #138, just turn off the crossing with -nocross. For something at the size of butane diol you won't need it anyways.

jacopo-lupi commented 1 year ago

Thank you very much Philipp.

Best,

Il giorno mar 11 ott 2022 alle ore 12:41 Philipp Pracht < @.***> ha scritto:

Hi, As pointed out in #109 https://github.com/crest-lab/crest/issues/109 and #138 https://github.com/crest-lab/crest/issues/138, just turn off the crossing with -nocross. For something at the size of butane diol you won't need it anyways.

— Reply to this email directly, view it on GitHub https://github.com/crest-lab/crest/issues/145#issuecomment-1274549289, or unsubscribe https://github.com/notifications/unsubscribe-auth/ALR2QYIIWTHTX3KF3OGKHDTWCVG5JANCNFSM6AAAAAARCEVUCQ . You are receiving this because you authored the thread.Message ID: @.***>

github-actions[bot] commented 8 months ago

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