Hi jpd,

The error means that you have the same atoms in the model, i.e. same atom name, chain name, residue name, residue number, segment id. It might not be the case and something for us to fix, especially if it was not like this in the previous version. Can you please share the model (off-list) or small part of the model which still produces the error so I can investigate? The model will be treated confidentially.  

Best regards,
Oleg Sobolev.

On Wed, Mar 6, 2024 at 1:17 PM jp d <yoyoq@yahoo.com> wrote:
hi,
phenix is crashing with "segid is not unique" problems

i have an old job that ran fine in 1.20,
in 1.21-5207 i get this (same job script)

Sorry: residue.id_str(suppress_segid=false): segid is not unique:
  pdbres="ALA    65 " segid="PPP "


i think the appropriate place in the log is this:

   Chain: " "
      Number of atoms: 41993
      Number of conformers: 1
      Conformer: ""
        Number of residues, atoms: 1519, 32612
          Duplicate atoms: {'  A,C1*': 112, '  A,C2': 112, '  A,C2*': 112, '  A,C3*': 112, '  A,C4': 112, '  A,C4*': 112, '  A,
C5': 112, '  A,C5*': 112, '  A,C6': 112, '  A,C8': 112, '  A,N1': 112, '  A,N3': 112, '  A,N6': 112, '  A,N7': 112, '  A,N9': 1
12, '  A,O1P': 112, '  A,O2*': 112, '  A,O2P': 112, '  A,O3*': 112, '  A,O4*': 112, '  A,O5*': 112, '  A,P': 112, '  C,C1*': 71
, '  C,C2': 71, '  C,C2*': 71, '  C,C3*': 71, '  C,C4': 71, '  C,C4*': 71, '  C,C5': 71, '  C,C5*': 71, '  C,C6': 71, '  C,N1':
 71, '  C,N3': 71, '  C,N4': 71, '  C,O1P': 71, '  C,O2': 71, '  C,O2*': 71, '  C,O2P': 71, '  C,O3*': 71, '  C,O4*': 71, '  C,
O5*': 71, '  C,P': 71, '  G,C1*': 179, '  G,C2': 179, '  G,C2*': 179, '  G,C3*': 179, '  G,C4': 179, '  G,C4*': 179, '  G,C5':
179, '  G,C5*': 179, '  G,C6': 179, '  G,C8': 179, '  G,N1': 179, '  G,N2': 179, '  G,N3': 179, '  G,N7': 179, '  G,N9': 179, '
  G,O1P': 179, '  G,O2*': 179, '  G,O2P': 179, '  G,O3*': 179, '  G,O4*': 179, '  G,O5*': 179, '  G,O6': 179, '  G,P': 179, ' 
U,C1*': 69, '  U,C2': 69, '  U,C2*': 69, '  U,C3*': 69, '  U,C4': 69, '  U,C4*': 69, '  U,C5': 69, '  U,C5*': 69, '  U,C6': 69,
 '  U,N1': 69, '  U,N3': 69, '  U,O1P': 69, '  U,O2': 69, '  U,O2*': 69, '  U,O2P': 69, '  U,O3*': 69, '  U,O4': 69, '  U,O4*':
 69, '  U,O5*': 69, '  U,P': 69}
       Classifications: {'RNA': 1519}
       Modifications used: {'rna2p': 1, 'rna2p_pur': 82, 'rna2p_pyr': 63, 'rna3p': 10, 'rna3p_pur': 497, 'rna3p_pyr': 444}
       Link IDs: {'rna2p': 146, 'rna3p': 1372}


the 1.20 log does not have these messages and finished normally.
maybe a wildcard problem with those stars ?

we are not using the '*' in our files
has anyone seen that ? should i go back to 1.20 ?
or force it to use the 1.20 chem data lib ?

thanks
jpd
_______________________________________________
phenixbb mailing list
phenixbb@phenix-online.org
http://phenix-online.org/mailman/listinfo/phenixbb
Unsubscribe: phenixbb-leave@phenix-online.org