There's a limit set in CCP4/lib/src/sorting_main.f
C NMAX_MEM increased from 16000000 to 32000000
PARAMETER (NMAX_MEM = 32000000)
which you could change and recompile (:-))
You can combine unmerged files in Pointless, which is usually the best method,
but that reads everything into memory so you may well hit system limits unless
you have a 64-bit system with lots of memory (and a 64-bit build)
Phil
On 18 Nov 2011, at 15:36, Jacob Keller wrote:
> Dear Crystallographers,
>
> I am getting an error when I try to merge two mtz's from mosflm, one
> with 180 and one with 360 frames, each from different but similar
> crystals--see below. I can't imagine this really exceeds the max
> number of records, so what am I doing wrong? Additionally but related,
> what is the optimal procedure in CCP4 for combining data from two
> similar crystals?
>
> JPK
>
>
>
> #CCP4I VERSION CCP4Interface 2.1.0
> #CCP4I SCRIPT LOG sortmtz
> #CCP4I DATE 18 Nov 2011 09:26:28
> #CCP4I USER 'UNKNOWN'
> #CCP4I PROJECT NatVSulP
> #CCP4I JOB_ID 26
> #CCP4I SCRATCH C:/Ccp4Temp
> #CCP4I HOSTNAME chloe
> #CCP4I PID 5396
>
> <html> <!-- CCP4 HTML LOGFILE -->
> <hr>
>
> <a name="smsortmtz"><h2>SORTMTZ</h2></a>
> <pre>
>
> ###############################################################
> ###############################################################
> ###############################################################
> ### CCP4 6.2: SORTMTZ version 6.2 : 06/09/05##
> ###############################################################
> User: Jacob Run date: 18/11/2011 Run time: 09:26:28
>
>
> Please reference: Collaborative Computational Project, Number 4. 1994.
> "The CCP4 Suite: Programs for Protein Crystallography". Acta Cryst.
> D50, 760-763.
> as well as any specific reference in the program write-up.
>
> </pre>
>
> <a name="tocSORTMTZ"><h2>Contents</h2></a>
> <ul>
> <li><a href="#commandSORTMTZ">Command Input</a>
> <li><a href="#inputSORTMTZ">Input File Details</a>
> <li><a href="#outputSORTMTZ">Output File Details</a>
> <li><a href="#outSORTMTZ">Header Information for Output MTZ File</a>
> </ul>
> <hr>
>
> <a name="commandSORTMTZ"><h3>Command Input</h3></a>
> <a
> href="C:\CCP4-Packages\ccp4-6.2.0\html/sortmtz.html#ascend">ASCEND/DESCEND</a>
> <a href="C:\CCP4-Packages\ccp4-6.2.0\html/sortmtz.html#sort_keys">SORT
> KEYS</a>
> <pre>
> Data line--- ASCEND
> Data line--- H K L M/ISYM BATCH
> Data line---
> "C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_jpk_raw.mtz"
> </pre>
> <hr>
>
> <a name="inputSORTMTZ"><h3>Input File Details</h3></a>
> <pre>
>
> OPENED INPUT MTZ FILE
> Logical Name:
> C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_jpk_raw.mtz
> Filename:
> C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_jpk_raw.mtz
>
> * Title:
>
> Untitled
>
> * Base dataset:
>
> 0 HKL_base
> HKL_base
> HKL_base
>
> * Number of Datasets = 1
>
> * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
>
> 1 New
> New
> New
> 82.0600 82.0600 159.2500 90.0000 90.0000 90.0000
> 0.97856
>
> * Number of Columns = 18
>
> * Number of Reflections = 1526614
>
> * Missing value set to NaN in input mtz file
>
> * Number of Batches = 360
>
> * Column Labels :
>
> H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH
> LP MPART FLAG BGPKRATIOS
>
> * Column Types :
>
> H H H Y B J Q J Q R R R R R R I I R
>
> * Associated datasets :
>
> 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
>
> * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
>
> 82.0600 82.0600 159.2500 90.0000 90.0000 90.0000
>
> * Resolution Range :
>
> 0.00030 0.15998 ( 58.026 - 2.500 A )
>
> * Sort Order :
>
> 0 0 0 0 0
>
> * Space group = 'P43212' (number 96)
>
>
> Spacegroup information obtained from library file:
> Logical Name: SYMINFO Filename:
> C:\CCP4-Packages\ccp4-6.2.0\lib\data\syminfo.lib
>
> 5 sort keys, in columns 1 2 3 4 5
> </pre>
> <hr>
>
> <a name="outputSORTMTZ"><h3>Output File Details</h3></a>
> <pre>
> 1526614 records read from file 1
> Data line---
> "C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_chs_raw_batched_up_to_401.mtz"
> </pre>
> <hr>
>
> <a name="inputSORTMTZ"><h3>Input File Details</h3></a>
> <pre>
>
> OPENED INPUT MTZ FILE
> Logical Name:
> C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_chs_raw_batched_up_to_401.mtz
> Filename:
> C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_chs_raw_batched_up_to_401.mtz
>
> * Title:
>
> [No title given]
>
> * Base dataset:
>
> 0 HKL_base
> HKL_base
> HKL_base
>
> * Number of Datasets = 1
>
> * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength:
>
> 1 New
> New
> New
> 82.3400 82.3400 161.4500 90.0000 90.0000 90.0000
> 0.97940
>
> * Number of Columns = 18
>
> * Number of Reflections = 536433
>
> * Missing value set to NaN in input mtz file
>
> * Number of Batches = 180
>
> * Column Labels :
>
> H K L M/ISYM BATCH I SIGI IPR SIGIPR FRACTIONCALC XDET YDET ROT WIDTH
> LP MPART FLAG BGPKRATIOS
>
> * Column Types :
>
> H H H Y B J Q J Q R R R R R R I I R
>
> * Associated datasets :
>
> 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
>
> * Cell Dimensions : (obsolete - refer to dataset cell dimensions above)
>
> 82.3400 82.3400 161.4500 90.0000 90.0000 90.0000
>
> * Resolution Range :
>
> 0.00015 0.16000 ( 82.340 - 2.500 A )
>
> * Sort Order :
>
> 1 2 3 4 5
>
> * Space group = 'P43212' (number 96)
>
> Too many records
> SORTMTZ failed to release record to sort procedure, status = 1
>
> SORTMTZ: Sorting failed
> Times: User: 0.0s System: 0.0s Elapsed: 0:05
> </pre>
> </html>
> ***************************************************************************
> * Information from CCP4Interface script
> ***************************************************************************
> The program run with command: sortmtz HKLOUT
> "C:/Users/Jacob/Desktop/Dallos_Lab/Analysis/NatVSulP/lo_res_natvsulp_comb_raw.mtz"
> has failed with error message
> SORTMTZ: Sorting failed
> ***************************************************************************
>
>
> #CCP4I TERMINATION STATUS 0 " SORTMTZ: Sorting failed"
> #CCP4I TERMINATION TIME 18 Nov 2011 09:26:33
> #CCP4I MESSAGE Task failed
>
>
>
> --
> *******************************************
> Jacob Pearson Keller
> Northwestern University
> Medical Scientist Training Program
> email: [email protected]
> *******************************************
