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update generated tutorial data (master)
1 parent 11a17f8 commit 21770b1

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Lines changed: 167 additions & 167 deletions

‎tutorial_data/master/betalactamase/dials.integrate.log‎

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@@ -128,8 +128,8 @@ Modelling reflection profiles
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Split 13 reflections overlapping job boundaries
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Memory situation report:
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Available system memory : 201.2 GB
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Maximum memory for processing : 181.1 GB
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Available system memory : 134.6 GB
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Maximum memory for processing : 121.1 GB
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Memory required per process : 0.0 GB
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Processing reflections in the following blocks of images:
@@ -147,28 +147,28 @@ Processing reflections in the following blocks of images:
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Using multiprocessing with 4 parallel job(s)
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
150+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
153+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
156+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
159+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
162+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
165+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
168+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
169169
success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
171+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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Timing information for reference profile formation
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+-------------------+---------------+
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| Read time | 63.81 seconds |
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| Extract time | 0.61 seconds |
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| Pre-process time | 0.11 seconds |
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| Process time | 27.58 seconds |
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| Read time | 63.89 seconds |
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| Extract time | 0.59 seconds |
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| Pre-process time | 0.12 seconds |
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| Process time | 29.41 seconds |
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| Post-process time | 0.00 seconds |
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| Total time | 92.52 seconds |
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| Total time | 94.08 seconds |
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+-------------------+---------------+
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================================================================================
@@ -880,8 +880,8 @@ Integrating reflections
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Split 112 reflections overlapping job boundaries
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Memory situation report:
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Available system memory : 201.2 GB
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Maximum memory for processing : 181.1 GB
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Available system memory : 134.6 GB
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Maximum memory for processing : 121.1 GB
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Memory required per process : 0.0 GB
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Processing reflections in the following blocks of images:
@@ -899,28 +899,28 @@ Processing reflections in the following blocks of images:
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Using multiprocessing with 4 parallel job(s)
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
902+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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905-
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
905+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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908-
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
908+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
911+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
914+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
919-
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
917+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250822/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
920+
/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:906: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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success = self.background_algorithm(experiments).compute_background(
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/dls/science/groups/scisoft/DIALS/CD/latest/dials-dev20250826/modules/dials/src/dials/array_family/flex_ext.py:917: FutureWarning: functools.partial will be a method descriptor in future Python versions; wrap it in staticmethod() if you want to preserve the old behavior
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self.centroid_algorithm(experiments).compute_centroid(
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Timing information for integration
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+-------------------+----------------+
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| Read time | 56.00 seconds |
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| Extract time | 2.68 seconds |
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| Pre-process time | 0.45 seconds |
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| Process time | 138.24 seconds |
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| Read time | 61.05 seconds |
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| Extract time | 2.71 seconds |
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| Pre-process time | 0.47 seconds |
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| Process time | 149.15 seconds |
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| Post-process time | 0.00 seconds |
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| Total time | 198.21 seconds |
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| Total time | 214.59 seconds |
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+-------------------+----------------+
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Removing 41640 unintegrated reflections of 368697 total

‎tutorial_data/master/betalactamase/dials.refine.log‎

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}
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Configuring refiner
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Setting outlier.nproc=32
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Setting outlier.nproc=72
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Summary statistics for 110874 observations matched to predictions:
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+-------------------+--------+----------+------------+---------+--------+

‎tutorial_data/master/betalactamase/dials.report.log‎

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@@ -16,15 +16,15 @@ Analysing reflection centroids
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Analysing centroid differences vs phi with I/Sigma > 10
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Analysing reflection intensities
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Removing 50249 reflections with intensity <= 0
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Selected 276771 integrated reflections....................................0.04s
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Selected 276771 integrated reflections....................................0.03s
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Analysing distribution of I/Sigma
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Analysing distribution of I/Sigma vs xy
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Analysing distribution of I/Sigma vs xy
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Analysing distribution of I/Sigma vs z
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Analysing distribution of partialities
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Analysing QE map
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Analysing reference profiles
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Selected 312128 integrated reflections....................................0.04s
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Selected 312128 integrated reflections....................................0.03s
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Analysing reference profile distribution vs x/y
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Analysing reference profile distribution vs z
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Analysing reflection correlations vs resolution

‎tutorial_data/master/betalactamase/dials.scale.log‎

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@@ -67,7 +67,7 @@ Completed preprocessing and initialisation for this dataset.
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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Performing a round of scaling with an LBFGS minimizer.
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Time taken for refinement 3.13
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Time taken for refinement 3.24
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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Performing a round of scaling with an LBFGS minimizer.
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Time taken for refinement 0.89
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Time taken for refinement 0.92
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+--------+--------+----------+
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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Performing a round of scaling with a Levenberg-Marquardt minimizer.
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Time taken for refinement 3.25
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Time taken for refinement 3.39
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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Performing a round of scaling with a Levenberg-Marquardt minimizer.
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Time taken for refinement 1.03
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Time taken for refinement 1.07
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Refinement steps:
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The reflection table variances have been adjusted to account for the
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Total time taken: 17.6189s
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Total time taken: 18.2721s
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================================================================================
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‎tutorial_data/master/betalactamase/dials.scale_cut.log‎

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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Time taken for refinement 0.86
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Time taken for refinement 0.92
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+--------+--------+----------+
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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Performing a round of scaling with an LBFGS minimizer.
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Time taken for refinement 0.59
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Time taken for refinement 0.61
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+--------+--------+----------+
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Components to be refined in this cycle for all datasets: scale, decay, absorption
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Performing a round of scaling with a Levenberg-Marquardt minimizer.
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Time taken for refinement 2.11
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Time taken for refinement 2.20
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+--------+--------+----------+
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Performing a round of scaling with a Levenberg-Marquardt minimizer.
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Time taken for refinement 1.02
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Time taken for refinement 1.05
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The reflection table variances have been adjusted to account for the
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Total time taken: 12.4417s
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Total time taken: 13.1698s
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================================================================================
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‎tutorial_data/master/last_update‎

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