update generated tutorial data (master)

dials · Dec 7, 2024 · 2379efd · 2379efd
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commit 2379efd
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Showing 23 changed files with 114 additions and 114 deletions.
diff --git a/tutorial_data/master/betalactamase/dials.integrate.log b/tutorial_data/master/betalactamase/dials.integrate.log
@@ -133,8 +133,8 @@ Modelling reflection profiles
  Split 13 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.0 GB
 
 Processing reflections in the following blocks of images:
@@ -846,12 +846,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for reference profile formation
 +-------------------+---------------+
-| Read time         | 65.03 seconds |
-| Extract time      | 0.51 seconds  |
+| Read time         | 60.43 seconds |
+| Extract time      | 0.73 seconds  |
 | Pre-process time  | 0.11 seconds  |
-| Process time      | 30.77 seconds |
+| Process time      | 29.18 seconds |
 | Post-process time | 0.00 seconds  |
-| Total time        | 96.53 seconds |
+| Total time        | 90.61 seconds |
 +-------------------+---------------+
 
 ================================================================================
@@ -861,8 +861,8 @@ Integrating reflections
  Split 109 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.0 GB
 
 Processing reflections in the following blocks of images:
@@ -1702,12 +1702,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for integration
 +-------------------+----------------+
-| Read time         | 63.50 seconds  |
-| Extract time      | 2.88 seconds   |
-| Pre-process time  | 0.47 seconds   |
-| Process time      | 155.82 seconds |
+| Read time         | 49.59 seconds  |
+| Extract time      | 2.42 seconds   |
+| Pre-process time  | 0.43 seconds   |
+| Process time      | 145.19 seconds |
 | Post-process time | 0.00 seconds   |
-| Total time        | 223.58 seconds |
+| Total time        | 198.45 seconds |
 +-------------------+----------------+
 
 Removing 41622 unintegrated reflections of 368699 total

diff --git a/tutorial_data/master/betalactamase/dials.refine.log b/tutorial_data/master/betalactamase/dials.refine.log
@@ -7,7 +7,7 @@ input {
 }
 
 Configuring refiner
-Setting outlier.nproc=72
+Setting outlier.nproc=32
 
 Summary statistics for 106891 observations matched to predictions:
 +-------------------+--------+----------+------------+---------+--------+

diff --git a/tutorial_data/master/betalactamase/dials.report.log b/tutorial_data/master/betalactamase/dials.report.log
@@ -9,14 +9,14 @@ Analysing strong spots
  Selected 95428 strong reflections.........................................0.03s
 Analysing reflection centroids
  Removing 2059 partial reflections
- Selected 311827 summation-integrated reflections..........................0.07s
+ Selected 311827 summation-integrated reflections..........................0.06s
  Analysing centroid differences with I/Sigma > 10
  Analysing centroid differences in x/y with I/Sigma > 10
  Analysing centroid differences in z with I/Sigma > 10
  Analysing centroid differences vs phi with I/Sigma > 10
 Analysing reflection intensities
  Removing 50234 reflections with intensity <= 0
- Selected 276805 integrated reflections....................................0.03s
+ Selected 276805 integrated reflections....................................0.04s
  Analysing distribution of I/Sigma
  Analysing distribution of I/Sigma vs xy
  Analysing distribution of I/Sigma vs xy

diff --git a/tutorial_data/master/betalactamase/dials.scale.log b/tutorial_data/master/betalactamase/dials.scale.log
@@ -67,7 +67,7 @@ Completed preprocessing and initialisation for this dataset.
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 3.63
+Time taken for refinement 3.76
 
 Refinement steps:
 +--------+--------+----------+
@@ -125,7 +125,7 @@ A round of outlier rejection has been performed,
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 1.02
+Time taken for refinement 1.00
 
 Refinement steps:
 +--------+--------+----------+
@@ -177,7 +177,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 3.63
+Time taken for refinement 3.55
 
 Refinement steps:
 +--------+--------+----------+
@@ -198,7 +198,7 @@ RMSD no longer decreasing
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 1.18
+Time taken for refinement 1.12
 
 Refinement steps:
 +--------+--------+----------+
@@ -248,7 +248,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 The reflection table variances have been adjusted to account for the
 uncertainty in the scaling model
 
-Total time taken: 19.3248s 
+Total time taken: 18.7948s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/betalactamase/dials.scale_cut.log b/tutorial_data/master/betalactamase/dials.scale_cut.log
@@ -68,7 +68,7 @@ Completed preprocessing and initialisation for this dataset.
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 1.00
+Time taken for refinement 0.97
 
 Refinement steps:
 +--------+--------+----------+
@@ -111,7 +111,7 @@ A round of outlier rejection has been performed,
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 0.67
+Time taken for refinement 0.64
 
 Refinement steps:
 +--------+--------+----------+
@@ -161,7 +161,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 2.40
+Time taken for refinement 2.26
 
 Refinement steps:
 +--------+--------+----------+
@@ -180,7 +180,7 @@ RMSD no longer decreasing
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 1.15
+Time taken for refinement 1.09
 
 Refinement steps:
 +--------+--------+----------+
@@ -230,7 +230,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 The reflection table variances have been adjusted to account for the
 uncertainty in the scaling model
 
-Total time taken: 13.6935s 
+Total time taken: 12.8378s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/last_update b/tutorial_data/master/last_update
@@ -1 +1 @@
-2024-W47
+2024-W48
diff --git a/tutorial_data/master/mpro_x0692/dials.integrate.log b/tutorial_data/master/mpro_x0692/dials.integrate.log
@@ -123,8 +123,8 @@ Modelling reflection profiles
  Split 27 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.0 GB
 
 Processing reflections in the following blocks of images:
@@ -548,12 +548,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for reference profile formation
 +-------------------+---------------+
-| Read time         | 20.03 seconds |
-| Extract time      | 0.45 seconds  |
+| Read time         | 15.13 seconds |
+| Extract time      | 0.42 seconds  |
 | Pre-process time  | 0.02 seconds  |
-| Process time      | 10.05 seconds |
+| Process time      | 9.18 seconds  |
 | Post-process time | 0.00 seconds  |
-| Total time        | 30.59 seconds |
+| Total time        | 24.75 seconds |
 +-------------------+---------------+
 
 ================================================================================
@@ -563,8 +563,8 @@ Integrating reflections
  Split 681 reflections overlapping job boundaries
 
 Memory situation report:
-  Available system memory                           : 134.6 GB
-  Maximum memory for processing                     : 121.1 GB
+  Available system memory                           : 201.2 GB
+  Maximum memory for processing                     : 181.1 GB
   Memory required per process                       :   0.3 GB
 
 Processing reflections in the following blocks of images:
@@ -1084,12 +1084,12 @@ Processing reflections in the following blocks of images:
 
 Timing information for integration
 +-------------------+----------------+
-| Read time         | 23.55 seconds  |
-| Extract time      | 6.65 seconds   |
-| Pre-process time  | 0.28 seconds   |
-| Process time      | 147.38 seconds |
+| Read time         | 16.15 seconds  |
+| Extract time      | 5.91 seconds   |
+| Pre-process time  | 0.25 seconds   |
+| Process time      | 135.89 seconds |
 | Post-process time | 0.00 seconds   |
-| Total time        | 178.90 seconds |
+| Total time        | 159.15 seconds |
 +-------------------+----------------+
 
 Removing 22837 unintegrated reflections of 199395 total

diff --git a/tutorial_data/master/mpro_x0692/dials.refine.log b/tutorial_data/master/mpro_x0692/dials.refine.log
@@ -12,7 +12,7 @@ input {
 }
 
 Configuring refiner
-Setting outlier.nproc=72
+Setting outlier.nproc=32
 
 Summary statistics for 20973 observations matched to predictions:
 +-------------------+---------+----------+-----------+---------+--------+

diff --git a/tutorial_data/master/mpro_x0692/dials.report.log b/tutorial_data/master/mpro_x0692/dials.report.log
@@ -9,14 +9,14 @@ Analysing strong spots
  Selected 16901 strong reflections.........................................0.01s
 Analysing reflection centroids
  Removing 3840 partial reflections
- Selected 164996 summation-integrated reflections..........................0.04s
+ Selected 164996 summation-integrated reflections..........................0.03s
  Analysing centroid differences with I/Sigma > 10
  Analysing centroid differences in x/y with I/Sigma > 10
  Analysing centroid differences in z with I/Sigma > 10
  Analysing centroid differences vs phi with I/Sigma > 10
 Analysing reflection intensities
  Removing 49608 reflections with intensity <= 0
- Selected 126627 integrated reflections....................................0.03s
+ Selected 126627 integrated reflections....................................0.02s
  Analysing distribution of I/Sigma
  Analysing distribution of I/Sigma vs xy
  Analysing distribution of I/Sigma vs xy

diff --git a/tutorial_data/master/mpro_x0692/dials.scale.log b/tutorial_data/master/mpro_x0692/dials.scale.log
@@ -67,7 +67,7 @@ Completed preprocessing and initialisation for this dataset.
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 7.19
+Time taken for refinement 6.99
 
 Refinement steps:
 +--------+--------+----------+
@@ -146,7 +146,7 @@ A round of outlier rejection has been performed,
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 3.16
+Time taken for refinement 3.05
 
 Refinement steps:
 +--------+--------+----------+
@@ -209,7 +209,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 4.42
+Time taken for refinement 4.27
 
 Refinement steps:
 +--------+--------+----------+
@@ -233,7 +233,7 @@ RMSD no longer decreasing
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 0.91
+Time taken for refinement 0.89
 
 Refinement steps:
 +--------+--------+----------+
@@ -283,7 +283,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 The reflection table variances have been adjusted to account for the
 uncertainty in the scaling model
 
-Total time taken: 21.4935s 
+Total time taken: 20.5947s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/mpro_x0692/dials.scale_cut.log b/tutorial_data/master/mpro_x0692/dials.scale_cut.log
@@ -68,7 +68,7 @@ Completed preprocessing and initialisation for this dataset.
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 1.21
+Time taken for refinement 1.17
 
 Refinement steps:
 +--------+--------+----------+
@@ -111,7 +111,7 @@ A round of outlier rejection has been performed,
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with an LBFGS minimizer. 
 
-Time taken for refinement 0.69
+Time taken for refinement 0.67
 
 Refinement steps:
 +--------+--------+----------+
@@ -161,7 +161,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 2.48
+Time taken for refinement 2.43
 
 Refinement steps:
 +--------+--------+----------+
@@ -181,7 +181,7 @@ RMSD no longer decreasing
 Components to be refined in this cycle for all datasets: scale, decay, absorption
 Performing a round of scaling with a Levenberg-Marquardt minimizer.
 
-Time taken for refinement 0.93
+Time taken for refinement 0.95
 
 Refinement steps:
 +--------+--------+----------+
@@ -231,7 +231,7 @@ are expected to be ~1.0 for reliable errors (sigmas).
 The reflection table variances have been adjusted to account for the
 uncertainty in the scaling model
 
-Total time taken: 9.1918s 
+Total time taken: 8.8622s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/mpro_x0692/dials.sv_refine.log b/tutorial_data/master/mpro_x0692/dials.sv_refine.log
@@ -12,7 +12,7 @@ input {
 }
 
 Configuring refiner
-Setting outlier.nproc=72
+Setting outlier.nproc=32
 
 Summary statistics for 20972 observations matched to predictions:
 +-------------------+---------+----------+-----------+---------+-------+

diff --git a/tutorial_data/master/multi_crystal/dials.merge.log b/tutorial_data/master/multi_crystal/dials.merge.log
@@ -329,5 +329,5 @@ SIGF(-)      L  1    0.0556057    1.32954
 DANO         D  1     -3.81385    3.46364
 SIGDANO      Q  1    0.0799557    1.60514
 History (1 lines):
-From DIALS 3.dev.1243-gd06ef435d, run on 2024-11-30 at 08:21:26 GMT
+From DIALS 3.dev.1243-gd06ef435d, run on 2024-12-07 at 08:19:29 GMT
 Writing html report to dials.merge.html