update generated tutorial data (master)

dials · Jun 15, 2024 · 6107bd7 · 6107bd7
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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         | 60.03 seconds |
-| Extract time      | 0.47 seconds  |
+| Read time         | 51.75 seconds |
+| Extract time      | 0.36 seconds  |
 | Pre-process time  | 0.11 seconds  |
-| Process time      | 27.98 seconds |
+| Process time      | 25.97 seconds |
 | Post-process time | 0.00 seconds  |
-| Total time        | 88.89 seconds |
+| Total time        | 78.52 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         | 62.89 seconds  |
-| Extract time      | 2.74 seconds   |
-| Pre-process time  | 0.46 seconds   |
-| Process time      | 143.88 seconds |
+| Read time         | 50.76 seconds  |
+| Extract time      | 2.34 seconds   |
+| Pre-process time  | 0.43 seconds   |
+| Process time      | 132.85 seconds |
 | Post-process time | 0.00 seconds   |
-| Total time        | 210.96 seconds |
+| Total time        | 187.28 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
@@ -9,7 +9,7 @@ Analysing strong spots
  Selected 95428 strong reflections.........................................0.03s
 Analysing reflection centroids
  Removing 2059 partial reflections
- Selected 311827 summation-integrated reflections..........................0.08s
+ 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

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 3.45
+Time taken for refinement 3.36
 
 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 0.98
+Time taken for refinement 0.95
 
 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 3.51
+Time taken for refinement 3.47
 
 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 1.12
+Time taken for refinement 1.10
 
 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: 19.0559s 
+Total time taken: 18.2541s 
 
 ================================================================================
 

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 0.94
 
 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 0.66
+Time taken for refinement 0.62
 
 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 2.33
+Time taken for refinement 2.27
 
 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 1.12
+Time taken for refinement 1.08
 
 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: 13.7930s 
+Total time taken: 13.0384s 
 
 ================================================================================
 

diff --git a/tutorial_data/master/last_update b/tutorial_data/master/last_update
@@ -1 +1 @@
-2024-W22
+2024-W23
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         | 17.91 seconds |
-| Extract time      | 0.42 seconds  |
+| Read time         | 14.96 seconds |
+| Extract time      | 0.39 seconds  |
 | Pre-process time  | 0.02 seconds  |
-| Process time      | 9.23 seconds  |
+| Process time      | 8.37 seconds  |
 | Post-process time | 0.00 seconds  |
-| Total time        | 27.62 seconds |
+| Total time        | 23.83 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         | 23.12 seconds  |
-| Extract time      | 6.34 seconds   |
-| Pre-process time  | 0.27 seconds   |
-| Process time      | 138.11 seconds |
+| Read time         | 15.82 seconds  |
+| Extract time      | 6.08 seconds   |
+| Pre-process time  | 0.25 seconds   |
+| Process time      | 126.35 seconds |
 | Post-process time | 0.00 seconds   |
-| Total time        | 168.81 seconds |
+| Total time        | 149.29 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
@@ -9,7 +9,7 @@ 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
@@ -24,7 +24,7 @@ Analysing reflection intensities
  Analysing distribution of partialities
  Analysing QE map
 Analysing reference profiles
- Selected 166941 integrated reflections....................................0.04s
+ Selected 166941 integrated reflections....................................0.03s
  Analysing reference profile distribution vs x/y
  Analysing reference profile distribution vs z
  Analysing reflection correlations vs resolution

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 6.92
+Time taken for refinement 6.73
 
 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 3.02
+Time taken for refinement 2.94
 
 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 4.32
+Time taken for refinement 4.15
 
 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 0.89
+Time taken for refinement 0.85
 
 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: 20.8497s 
+Total time taken: 20.0781s 
 
 ================================================================================
 

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 1.15
+Time taken for refinement 1.13
 
 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 2.41
+Time taken for refinement 2.33
 
 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 0.91
+Time taken for refinement 0.88
 
 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: 8.9317s 
+Total time taken: 8.6465s 
 
 ================================================================================
 

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
@@ -295,7 +295,7 @@ Number of crystals: 2
 Number of Miller indices: 20799
 Resolution range: 68.3603 1.78117
 History:
-  From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-08 at 08:20:07 BST  (2024-06-08
+  From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-15 at 08:18:23 BST  (2024-06-15
 Crystal 1:
   Name: HKL_base
   Project: HKL_base

diff --git a/tutorial_data/master/multi_crystal/dials.scale.log b/tutorial_data/master/multi_crystal/dials.scale.log
@@ -227,7 +227,7 @@ Completed configuration of MultiScaler.
 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 26.94
+Time taken for refinement 26.17
 
 Refinement steps:
 +--------+--------+----------+
@@ -402,7 +402,7 @@ Combined outlier rejection has been performed across multiple datasets,
 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 2.87
+Time taken for refinement 2.79
 
 Refinement steps:
 +--------+--------+----------+
@@ -464,7 +464,7 @@ 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 14.11
+Time taken for refinement 14.19
 
 Refinement steps:
 +--------+--------+----------+
@@ -487,7 +487,7 @@ 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 3.48
+Time taken for refinement 3.45
 
 Refinement steps:
 +--------+--------+----------+
@@ -541,7 +541,7 @@ The reflection table variances have been adjusted to account for the
 uncertainty in the scaling models for all datasets
 Using median unit cell across experiments : (68.3603, 68.3603, 103.953, 90, 90, 90)
 
-Total time taken: 54.0797s 
+Total time taken: 52.9658s 
 
 ================================================================================