[phenixbb] prime_and_switch, error in input mtz label assignment

Tatyana Sysoeva tatyanasysoeva at gmail.com
Tue Oct 6 22:01:50 PDT 2009


Dear all,

I have a question to your kindest attention.

We were trying to run today phenix on distant cluster (phenix-1.3) with next
command line

*phenix.autobuild data=data.mtz solvent_fraction=0.6 ps_in_rebuild=True   \
input_pdb_file=model.pdb maps_only=True*

Autobuild failed with these last lines in the Autobuild_run_1_1.log

Failed to carry out AutoBuild_multiple_models:

*Sorry, subprocess failed...message is:
********************************************************************************
phenix.autobuild   \

write_run_directory_to_file=/home/btn1/tn_phenix/refine/final_loops/with_ncs_H/no_wateradd_noH/prime_switch/AutoBuild_run_1_/TEMP0/INFO_FILE_1

Reading effective parameters from
/home/btn1/tn_phenix/refine/final_loops/with_ncs_H/no_wateradd_noH/prime_switch/AutoBuild_run_1_/TEMP0/PARAMS_1.eff
Sending output to  AutoBuild_run_1_/AutoBuild_run_1_1.log
********************************************************************************
Failed to carry out AutoBuild_build_cycle:

failure
********************************************************************************
*
in Autobuild_run_1_/TEMP0/Autobuild_run_1_/Autobuold_run_1_1.log the failure
message is next:

*Columns of data in AutoBuild_run_1_/TEMP0/TEMP.mtz:
H K L FMODEL PHIFMODEL FP SIGFP 2FOFCWT PH2FOFCWT
child process stderr output:
  command: 'AutoBuild_run_1_/TEMP0/temporary.com'
   resolve_giant:  Error in label assignments
Failed to run resolve
----------------------------------
TRIED resolve_giant ...but not OK

********************************************************************************
Failed to carry out AutoBuild_build_cycle:

failure
********************************************************************************
*

There are temporary.com and temporary.com.bak in the folder and there is
only difference, except that
in temporary.com there is "labin FP=FP FC=FMODEL PHIC=PH2FOFCWT FWT=2FOFCWT"
in temporary.com.bak there is "labin FP=FP FC=FMODEL PHIC=PHI2FOFCWT
FWT=2FOFCWT"

Prime_and_switch.log file ends with

*Reading SG information from
 TEMP.mtz


 Space group name: P21212     Point group: 222
 Space group number :          18  Symmetry operators:            4
 Number of columns:            9
 H                             K
 L                             FMODEL
 PHIFMODEL                     FP
 SIGFP                         2FOFCWT
 PH2FOFCWT

 ***  Warning
 From LRASSN : User input label PHI2FOFCWT does not match any file label

<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
 resolve_giant:  Error in label assignments
</pre>
<!--SUMMARY_END--></FONT></B>
<B><FONT COLOR="#FF0000"><!--SUMMARY_BEGIN-->
</html>
<!--SUMMARY_END--></FONT></B>*

I checked created TEMP.mtz, it looks like:
* Column Labels :

 H K L FMODEL PHIFMODEL FP SIGFP 2FOFCWT PH2FOFCWT

So the question is next:  Why is prime_and_switch process looking for the
"right" labels (PH2FOFCWT), which are present in previously created TEMP.mtz
file,  but sees them wrong (PHI2FOFCWT)? Is this possible that we have
somewhat wrong inputs or is there problem with the set of commands?


Sincerely,
Tanya
*

*
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