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[ccp4bb]: Error running FFT in alpha
Dear all,
I'm having the following error when trying to run fft in a dec_alpha
machine:
Data is assumed to be sorted
After permutation :
Maximum indices hkl ................... 61 61 92
Sampling intervals on xyz ............. 180 180 264
Map limits in grid points on xyz ...... 0 179 0 179 0 263
Fourier synthesis for space-group P1
500000
Size of working array (words) ...................... 500000
Number of layers of h in each pass (P1) ............ 14
Number of map sections in each pass (P2) ........... 10
<!--SUMMARY_BEGIN-->
(Q)QOPEN allocated # 2
User: ortiz Logical Name: DISKIO1
Status: SCRATCH Filename: /usr/local/.scratch/fft_IO1.10745
<!--SUMMARY_END-->
18976 Structure factors used out of 18977 on the input file. Limits on h are -61 -48
71873 Structure factors used out of 52897 on the input file. Limits on h are -47 -34
94580 Structure factors used out of 22707 on the input file. Limits on h are -33 -20
94580 Structure factors used out of 0 on the input file. Limits on h are -19 -6
94580 Structure factors used out of 0 on the input file. Limits on h are -5 8
94580 Structure factors used out of 0 on the input file. Limits on h are 9 22
Reflection out of Order. HKL = -28 -33 1
<!--SUMMARY_BEGIN-->
FFT: Fatal error
I presume this could be not enough to determine the source of the error
so I attach the complete log as fft1.log
The same input works fine in a linux machine, but I would like to use
the alpha with arp_warp...
Thank you very much!
Miguel
--
Miguel Ortiz Lombardía | Siempre habrá nieve altanera
Institut Pasteur | que vista el monte de armiño
28, rue du Dr. Roux | y agua humilde que trabaje
75724 Paris Cedex 15 | en la rueda del molino.
Tel: +33-1 45 68 86 08 | Y siempre habrá un sol también,
Fax: +33-1 45 68 86 04 | un sol verdugo y amigo,
email: ortiz@pasteur.fr | que trueque en llanto la nieve
------------------------------------| y en nube el agua del rio.
http://www.pangea.org/ai-cat | León Felipe
<!--SUMMARY_BEGIN-->
1##########################################################
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### CCP PROGRAM SUITE: FFT VERSION 4.0: 18/02/99##
##########################################################
User: ortiz Run date: 17/ 7/00 Run time:20:57:00
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.
<!--SUMMARY_END-->
Data line--- title Sigmaa style 2mfo-Dfc map calculated with refmac coefficients
Data line--- labi F1=2FOFCWT PHI=PHWT
Data line--- end
<!--SUMMARY_BEGIN-->
(Q)QOPEN allocated # 1
User: ortiz Logical Name: HKLIN
Status: READONLY Filename: n1ndpk1.mtz
<!--SUMMARY_END-->
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
Output mtz file from refmac.
* Number of Columns = 13
* Number of Reflections = 56658
* Missing value set to NaN in input mtz file
* There is no History information in this MTZ file
* Column Labels :
H K L FP SIGFP FreeR_flag FC PHIC 2FOFCWT PHWT FOFCWT PHDELWT FOM
* Column Types :
H H H F Q I F P F P F P W
* Cell Dimensions :
71.036 71.036 106.199 90.000 90.000 120.000
* Resolution Range :
0.00141 0.75614 ( 26.631 - 1.150 A )
* Sort Order :
1 2 3 4 5
* Space group = P6322 (number 182)
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
FORMATTED OLD file opened on unit 49
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
*** Calculation symmetry using space-group CalcSpaceGroup 1 ***
FORMATTED OLD file opened on unit 24
Logical name: SYMOP, Full name: /usr/local/xtal_prg/Ccp4_v4.0.1/lib/data/symop.lib
In PGDEFN: Nsym = 1
Number of primitive symmetry operators 1
Number of symmetry operators 1
The point group for these symmetry operators is PG1
Resorted symmetry( all primitives first) 1
1.000 0.000 0.000 0.000
0.000 1.000 0.000 0.000
0.000 0.000 1.000 0.000
0.000 0.000 0.000 1.000
**** ICENTR gives axis of centering *****
No centering (P spacegroups)
*** KLASS: a crystal class name used in MDF files ***
TRICLINIC 1_BAR (PG1) sgs 1
* Input Program Labels :
H K L A B F1 SIG1 PHI F2 SIG2 FH PHIH W DANO W2 PHI2 FREE
* Input File Labels :
H K L FP SIGFP FreeR_flag FC PHIC 2FOFCWT PHWT FOFCWT PHDELWT FOM
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 0 0 9 0 10 0 0 0 0 0 0 0
0 0
FREE column NOT assigned
Coefficients used for Fourier calculation:-
*******************************************
Fourier synthesis: ( k1 * F1) exp( i PHI)
F1 = 2FOFCWT
PHI = PHWT
Resolution limits: 26.63 1.15
Scale & B for F1 : 1.00000 0.00000
* F used = Scale * exp(- B * (sin theta/lambda)**2); ** Scale and B applied to F BEFORE squaring for Patterson **
*** No reflections excluded ***
Number of symmetry operations =12 Space-group for FFT = 1 True space-group = 182 List terms gt 0
Axis order in map: fast=Z, medium= X, slow(section)= Y
** The limits of the map have been set to those of
the CCP4 asymmetric unit for spacegroup 1
Min X Max X Min Y Max Y Min Z Max Z
0.000 1.000 0.000 1.000 0.000 1.000
(expressed in fractional coordinates and with x,y,z
referring to the unpermutated axes.)
Permutation of axes: (program=input) x= X, y= Y, z= Z
<!--SUMMARY_BEGIN-->
(Q)QOPEN allocated # 2
User: ortiz Logical Name: FFTHKLSCR
Status: UNKNOWN Filename: /usr/local/.scratch/fft_IO4.10745
<!--SUMMARY_END-->
Indices should be permuted by FFT to order h k l
3 sort keys, in columns 1 2 3
**** Largest F Value *** Reflection 0 0 4 2811.53
Mean F 39.15
679896 records passed to sort
679896 records output
<!--SUMMARY_BEGIN-->
(Q)QOPEN allocated # 1
User: ortiz Logical Name: FFTHKLSCR
Status: READONLY Filename: /usr/local/.scratch/fft_IO4.10745
<!--SUMMARY_END-->
* Input Program Labels :
H K L A B
* Input File Labels :
H K L A B
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5
Before permutation :
Maximum indices hkl ................... 61 61 92
Sampling intervals on xyz ............. 180 180 264
Map limits in grid points on xyz ...... 0 179 0 179 0 263
Binary map will be written to stream 1
Data is assumed to be sorted
After permutation :
Maximum indices hkl ................... 61 61 92
Sampling intervals on xyz ............. 180 180 264
Map limits in grid points on xyz ...... 0 179 0 179 0 263
Fourier synthesis for space-group P1
500000
Size of working array (words) ...................... 500000
Number of layers of h in each pass (P1) ............ 14
Number of map sections in each pass (P2) ........... 10
<!--SUMMARY_BEGIN-->
(Q)QOPEN allocated # 2
User: ortiz Logical Name: DISKIO1
Status: SCRATCH Filename: /usr/local/.scratch/fft_IO1.10745
<!--SUMMARY_END-->
18976 Structure factors used out of 18977 on the input file. Limits on h are -61 -48
71873 Structure factors used out of 52897 on the input file. Limits on h are -47 -34
94580 Structure factors used out of 22707 on the input file. Limits on h are -33 -20
94580 Structure factors used out of 0 on the input file. Limits on h are -19 -6
94580 Structure factors used out of 0 on the input file. Limits on h are -5 8
94580 Structure factors used out of 0 on the input file. Limits on h are 9 22
Reflection out of Order. HKL = -28 -33 1
<!--SUMMARY_BEGIN-->
FFT: Fatal error
Times: User: 3.2s System: 0.3s Elapsed: 0:10
<!--SUMMARY_END-->