Could you please try refmac 5.6. I think we have fixed this problem. It is available from:
www.ysbl.york.ac.uk/refmac/latest_refmac.html
You need to take experimental version (it is now fairly stable)
Regards
Garib
On 6 Sep 2010, at 15:01, Lionel Costenaro wrote:
> Hello,
>
> When I run Refmac with the mixed iso/anisotripic B-value option (refi bref MIXED), refmac failed with the error message below.
> My pdb comes from previous refmac runs with anisotropic B values for all atoms (H generated but not written).
> I just removed from the pdb the ANISOU lines for all water molecules.
>
> Refmac with "refi bref ANIS" (all anisotropic B) works fine (normal termination) with the same input data and pdb - with all ANISOU lines.
> CCP4Interface 2.0.5
> Refmac_5.5.0102
>
> Any comments, help, fix are welcome.
>
> Best regards,
> Lionel
>
> ******************
> CGMAT cycle number = 1
>
> .....
> Trying gamma equal 0.000000
> Not converging with gamma equal 0.000000
> Trying gamma equal 5.5000003E-02
> Not converging with gamma equal 5.5000003E-02
> Trying gamma equal 0.1155000
> .....
> Not converging with gamma equal 2655.967
> Trying gamma equal 2921.619
> Not converging with gamma equal 2921.619
> Trying gamma equal 3213.836
> Gamma decreased to 3155.393
> ***************************************************************************
> * Information from CCP4Interface script
> ***************************************************************************
> The program run with command: /all/programas/ccp4-6.1.2/bin/refmac5 XYZIN "/data/refmac8-coot-0Wiso.pdb" XYZOUT "/tmp/lcocri/21_2_pdb_1.tmp" HKLIN "/data/4_unique1.mtz" HKLOUT "/tmp/lcocri/21_3_mtz_1.tmp" LIBIN "/data/ligand.cif" LIBOUT "/data/21_lib.cif"
> has failed with error message
> child killed: SIGABRT
> ***************************************************************************
>
>
> #CCP4I TERMINATION STATUS 0 child killed: SIGABRT
> #CCP4I TERMINATION TIME 06 sep 2010 15:28:12
> #CCP4I MESSAGE Task failed
>
>
>
>
>
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