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Revision as of 19:52, 20 February 2011

2,945 bytes added ,  20 February 2011
→‎Comparison of XDS and published results of data processing
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  MAXIMUM_NUMBER_OF_JOBS=6
  MAXIMUM_NUMBER_OF_JOBS=6
performs best for a 2-Xeon X5570 machine with 24GB of memory and a RAID1 consisting of 2 1TB SATA disks. It should be noted that the dataset has 27GB, and in 296 seconds this means 92 MB/s continuous reading. The processing time is thus limited by the disk access, not by the CPU. And no, the data are not simply read from RAM (tested by "echo 3 > /proc/sys/vm/drop_caches before the XDS run).
performs best for a 2-Xeon X5570 machine with 24GB of memory and a RAID1 consisting of 2 1TB SATA disks. It should be noted that the dataset has 27GB, and in 296 seconds this means 92 MB/s continuous reading. The processing time is thus limited by the disk access, not by the CPU. And no, the data are not simply read from RAM (tested by "echo 3 > /proc/sys/vm/drop_caches before the XDS run).
SUBSET OF INTENSITY DATA WITH SIGNAL/NOISE >= -3.0 AS FUNCTION OF RESOLUTION
RESOLUTION    NUMBER OF REFLECTIONS    COMPLETENESS R-FACTOR  R-FACTOR COMPARED I/SIGMA  R-meas  Rmrgd-F  Anomal  SigAno  Nano
  LIMIT    OBSERVED  UNIQUE  POSSIBLE    OF DATA  observed  expected                                      Corr
    2.91      15799    2114      2147      98.5%      2.3%      2.5%    15787  73.42    2.6%    1.1%  -15%  0.705    1969
    2.06      39607    3830      3856      99.3%      2.5%      2.8%    39602  81.49    2.6%    0.9%  -11%  0.750    3794
    1.68      64423    5068      5087      99.6%      3.1%      3.3%    64415  82.27    3.3%    1.0%    -3%  0.843    5018
    1.45      72869    6147      6163      99.7%      3.2%      3.5%    72867  77.43    3.4%    1.0%    0%  0.833    6055
    1.30      71079    6652      6657      99.9%      3.3%      3.5%    71079  70.69    3.4%    1.1%    8%  0.865    6506
    1.19      74584    7287      7298      99.8%      3.2%      3.4%    74575  66.78    3.4%    1.2%    5%  0.870    7060
    1.10      84893    8268      8278      99.9%      3.5%      3.7%    84865  62.98    3.6%    1.3%    5%  0.858    7983
    1.03      87893    8585      8603      99.8%      4.2%      4.4%    87859  56.04    4.4%    1.5%    4%  0.828    8238
    0.97      92833    9457      9465      99.9%      5.2%      5.6%    92810  48.70    5.5%    1.7%    6%  0.802    9010
    0.92      83981    9911      9927      99.8%      5.7%      6.3%    83954  41.48    6.0%    2.1%    5%  0.785    9362
    0.88      74101    9620      9621      100.0%      6.3%      7.2%    74083  35.53    6.7%    2.6%    5%  0.785    9041
    0.84      81383  11511    11518      99.9%      6.8%      7.7%    81361  30.26    7.3%    3.3%    1%  0.760  10616
    0.81      67616  10240    10247      99.9%      7.1%      7.8%    67596  25.84    7.7%    4.2%    1%  0.782    9368
    0.78      74077  11807    11817      99.9%      7.2%      7.3%    74049  22.26    7.8%    5.2%    1%  0.797  10697
    0.75      86236  13831    13839      99.9%      8.5%      8.7%    86206  18.77    9.3%    6.7%    2%  0.809  12497
    0.73      64601  10481    10488      99.9%      10.4%    10.5%    64573  15.77    11.3%    8.2%    2%  0.810    9375
    0.71      71886  11727    11741      99.9%      12.8%    13.0%    71835  13.05    14.0%    10.6%    2%  0.800  10420
    0.69      80233  13156    13163      99.9%      16.5%    16.9%    80130  10.32    18.1%    13.7%    1%  0.796  11661
    0.67      84259  14746    14766      99.9%      22.0%    22.5%    84056    7.61    24.1%    19.6%    3%  0.789  12468
    0.65      60775  15579    16551      94.1%      27.5%    30.3%    59893    4.49    31.7%    32.3%    1%  0.723    8936
    total    1433128  190017    191232      99.4%      3.3%      3.5%  1431595  33.18    3.5%    3.5%    2%  0.801  170074


== Comparison of XDS and published results of data processing ==
== Comparison of XDS and published results of data processing ==
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<tr><b>
<tr><b>
<td>  </td>
<td>  </td>
<td> unique reflections (30-0.65Å)</td>
<td> resolution (highest resolution range)
<td> completeness (%) </td>
<td> observations </td>
<td> data redundancy </td>
<td> unique reflections </td>
<td> R merge </td>
<td> Multiplicity </td>
<td> avg I/sigma </td>
<td> Completeness (%) </td>
<td> completeness in highest resolution range (0.67-0.65Å) </td>
<td> R merge (%) </td>
<td> data redundancy in highest resolution range </td>
<td> mean I/sigma </td>
<td> R merge in highest resolution range </td>
<td> avg I/sigma in highest resolution range </td>
</b></tr>
</b></tr>


<tr><b>
<tr><b>
<td> published </td>
<td> published </td>
<td> 187165 </td>
<td> 30-0.65Å (0.67-0.65Å) </td>
<td> 97.6 </td>
<td> 1331953 (12764) </td>
<td> 7.1 </td>
<td> 187165 (6353) </td>
<td> 0.04 </td>
<td> 7.1 (2.7) </td>
<td> 36.20 </td>
<td> 97.6 (67.3) </td>
<td> 67.3 </td>
<td> 4.5 (18.4) </td>
<td> 2.7 </td>
<td> 36.2 (4.2) </td>
<td> 0.18 </td>
<td> 4.20 </td>
</b></tr>
</b></tr>


<tr><b>
<tr><b>
<td> XDS </td>
<td> XDS </td>
<td> 190017 </td>
<td> 1433128 (60775) </td>
<td> 99.4 </td>
<td> 190017 (15579) </td>
<td> 7.5 </td>
<td> 99.4 (94.1) </td>
<td> 0.033 </td>
<td> 7.5 (3.9) </td>
<td> 33.20 </td>
<td> 3.3 (27.5) </td>
<td> 94.1 </td>
<td> 33.2 (4.5) </td>
<td> 3.9 </td>
<td> 0.27 </td>
<td> 4.49 </td>
</b></tr>
</b></tr>


</table>
</table>
Kay
Bureaucrats
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