[sharp-discuss] Autosharp- CAD problem
Arulandu, Arockiasamy
sam001@neo.tamu.edu
Thu, 29 Jan 2004 23:34:48 -0000
Hi all,
here is the problem when I try to Run Autosharp:
Autosharp stops at while converting files. I found the error message in
in the log file: CAD_w1.log
i could find two eooer messages:
1: * Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 unknown /
unknown012704:23:11:55
66.8340 66.8340 binsort -- I/O error (check space available in
$BINSORT_SCR): No such file or directory
2: CAD failed to release record to sort procedure, stat CAD: Fatal Error
us = 32
CAD: Fatal Error
Times: User: 0.3s System: 0.0s Elapsed: 0:00
could somebody tell me what is really wrong here? I have attached the CAD log
file here, if some one interested to look at it.
thanks a lot.
sam
1###############################################################
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### CCP4 4.2: CAD version 4.2 : 25/01/02##
###############################################################
User: Run date: 1/27/04 Run time:23:12:02
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.
Data line--- LABI FILE 1 E1=Fw1 E2=SIGFw1 E3=DANOw1 E4=SIGDANOw1 E5=ISYMw1
Data line--- OUTL SPACE P6522
FORMATTED OLD file opened on unit 24
Logical name: SYMOP, Filename: /yusr/pomp/sharp3/database/symop
Data line--- SYMM P6522
FORMATTED OLD file opened on unit 24
Logical name: SYMOP, Filename: /yusr/pomp/sharp3/database/symop
Data line--- SORT HKL SORT LKH
Data line--- END
No CTYP lines input for file: 1
Indices output even if all data items flagged "missing"
Warning, NOT all LABOUT data lines given
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN1 Filename: CONVERT/TRUNCATE_w1.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
From Truncate on the 1/27/04.
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 unknown /
unknown012704:23:11:55
66.8340 66.8340 166.7070 90.0000 90.0000 120.0000
* Number of Columns = 18
* Number of Reflections = 17971
* Missing value set to NaN in input mtz file
* Column Labels :
H K L Fw1 SIGFw1 DANOw1 SIGDANOw1 F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+)
SIGI(+) I(-) SIGI(-) ISYMw1
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions :
66.8340 66.8340 166.7070 90.0000 90.0000 120.0000
* Resolution Range :
0.00093 0.27699 ( 32.791 - 1.900 A )
* There is no sort order recorded in the MTZ header
* Space group = P6522 (number 179)
Reciprocal space symmetry
Space group: P6522 (179) Point group: 622 Laue group: 6/mmm
Asymmetric unit: [6/mmm] hkl:h>=0, k>=0, l>=0 with h>=k
Original indices for reflection hkl with symmetry number ISYM
Bijvoet positive
ISYM ISYM ISYM ISYM
ISYM 1 +h,+k,+l 7 -h,-k,+l 13 +k,+h,-l 19 -k,-h,-l
ISYM 3 -h-k,+h,+l 9 +h+k,-h,+l 15 +h,-h-k,-l 21 -h,+h+k,-l
ISYM 5 +k,-h-k,+l 11 -k,+h+k,+l 17 -h-k,+k,-l 23 +h+k,-k,-l
Bijvoet negative
ISYM ISYM ISYM ISYM
ISYM 2 -h,-k,-l 8 +h,+k,-l 14 -k,-h,+l 20 +k,+h,+l
ISYM 4 +h+k,-h,-l 10 -h-k,+h,-l 16 -h,+h+k,+l 22 +h,-h-k,+l
ISYM 6 -k,+h+k,-l 12 +k,-h-k,-l 18 +h+k,-k,+l 24 -h-k,+k,+l
Chosen Asymmetric unit of reciprocal space:
[6/mmm] hkl:h>=0, k>=0, l>=0 with h>=k
** "Missing" flag set in HKLIN1 to Nan:
** "Missing" entries LISTED as -999.000
After Processing File_Number: 1
Number of columns so far : 8
Accummulated Out_Put_MTZ_labels are:
E11=Fw1 E21=SIGFw1 E31=DANOw1 E41=SIGDANOw1
E51=ISYMw1
MTZOUT_LABELS are H K L S and -
Fw1 SIGFw1 DANOw1 SIGDANOw1
ISYMw1
1 sort keys, in columns 1
(Q)QOPEN: file opened on unit 1 Status: READONLY
Logical Name: HKLIN1 Filename: CONVERT/TRUNCATE_w1.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 2
* Title:
From Truncate on the 1/27/04.
* Number of Datasets = 1
* Dataset ID, project/crystal name, dataset name, cell dimensions, wavelength:
1 unknown /
unknown012704:23:11:55
66.8340 66.8340 binsort -- I/O error (check space available in
$BINSORT_SCR): No such file or directory
166.7070 90.0000 90.0000 120.0000
* Number of Columns = 18
* Number of Reflections = 17971
* Missing value set to NaN in input mtz file
* Column Labels :
H K L Fw1 SIGFw1 DANOw1 SIGDANOw1 F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+)
SIGI(+) I(-) SIGI(-) ISYMw1
* Column Types :
H H H F Q D Q G L G L J Q K M K M Y
* Associated datasets :
1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
* Cell Dimensions :
66.8340 66.8340 166.7070 90.0000 90.0000 120.0000
* Resolution Range :
0.00093 0.27699 ( 32.791 - 1.900 A )
* There is no sort order recorded in the MTZ header
* Space group = P6522 (number 179)
* Input Program Labels :
H K L E1 E2 E3 E4 E5 E6 E7 E8 E9 E10 E11 E12 E13 E14 E15 E16 E17 E18 E19 E20 E21
E22 E23 E24 E25 E26 E27 E28 E29 E30 E31 E32 E33 E34 E35 E36 E37 E38 E39 E40 E41
E42 E43 E44 E45 E46 E47 E48 E49 E50 E51 E52 E53 E54 E55 E56 E57 E58 E59 E60 E61
E62 E63 E64 E65 E66 E67 E68 E69 E70 E71 E72 E73 E74 E75 E76 E77 E78 E79 E80 E81
E82 E83 E84 E85 E86 E87 E88 E89 E90 E91 E92 E93 E94 E95 E96 E97 E98 E99 E100
E101 E102 E103 E104 E105 E106 E107 E108 E109 E110 E111 E112 E113 E114 E115 E116
E117 E118 E119 E120 E121 E122 E123 E124 E125 E126 E127 E128 E129 E130 E131 E132
E133 E134 E135 E136 E137 E138 E139 E140 E141 E142 E143 E144 E145 E146 E147 E148
E149 E150 E151 E152 E153 E154 E155 E156 E157 E158 E159 E160 E161 E162 E163 E164
E165 E166 E167 E168 E169 E170 E171 E172 E173 E174 E175 E176 E177 E178 E179 E180
E181 E182 E183 E184 E185 E186 E187 E188 E189 E190 E191 E192 E193 E194 E195 E196
E197
* Input File Labels :
H K L Fw1 SIGFw1 DANOw1 SIGDANOw1 F(+) SIGF(+) F(-) SIGF(-) IMEAN SIGIMEAN I(+)
SIGI(+) I(-) SIGI(-) ISYMw1
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
1 2 3 4 5 6 7 18 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
0 0 0 0 0
Reading from HKLIN mtz file_Number = :1
This file written with MTZLIB Version Number : MTZ:V1.1
File HKLIN1 contains a total of 18 Columns
and a total of 17971 Reflections
****** EPSILON ZONES - Reflection Classes and their multiplicity ******
EPSILON Zone 1
Reflections of type h00
Multiplicity 2
EPSILON Zone 2
Reflections of type 0k0
Multiplicity 2
EPSILON Zone 3
Reflections of type 00l
Multiplicity 6
EPSILON Zone 4
Reflections of type hh0
Multiplicity 2
EPSILON Zone 5
Reflections of type h -h0
Multiplicity 2
EPSILON Zone 6
Reflections of type -h 2h 0
Multiplicity 2
EPSILON Zone 7
Reflections of type 2h -h 0
Multiplicity 2
EPSILON Zone 8
Reflections of type hkl
Multiplicity 1
Centric Zone 1 Reflections of Type 0kl
Centric Zone 2 Reflections of Type h0l
Centric Zone 3 Reflections of Type hk0
Centric Zone 4 Reflections of Type hhl
Centric Zone 5 Reflections of Type h -hl
Centric Zone 6 Reflections of Type -h 2h l
Centric Zone 7 Reflections of Type 2h -h l
CAD failed to release record to sort procedure, stat CAD: Fatal Error
us = 32
CAD: Fatal Error
Times: User: 0.3s System: 0.0s Elapsed: 0:00
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