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Okay, it seems there is utility to Pointless--problem solved! Maybe developers should consider upping the limit, though? Thanks very much, Jacob On Fri, Nov 18, 2011 at 9:45 AM, Phil Evans <[log in to unmask]> wrote: > 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: [log in to unmask] >> ******************************************* > -- ******************************************* Jacob Pearson Keller Northwestern University Medical Scientist Training Program email: [log in to unmask] *******************************************