From 6107bd75ad9d4913c063cf6dbf5608fadbbfee39 Mon Sep 17 00:00:00 2001 From: DLS Jenkins Date: Sat, 15 Jun 2024 08:18:26 +0100 Subject: [PATCH] update generated tutorial data (master) --- .../master/betalactamase/dials.integrate.log | 26 ++++++------- .../master/betalactamase/dials.refine.log | 2 +- .../master/betalactamase/dials.report.log | 2 +- .../master/betalactamase/dials.scale.log | 10 ++--- .../master/betalactamase/dials.scale_cut.log | 10 ++--- tutorial_data/master/last_update | 2 +- .../master/mpro_x0692/dials.integrate.log | 26 ++++++------- .../master/mpro_x0692/dials.refine.log | 2 +- .../master/mpro_x0692/dials.report.log | 4 +- .../master/mpro_x0692/dials.scale.log | 10 ++--- .../master/mpro_x0692/dials.scale_cut.log | 8 ++-- .../master/mpro_x0692/dials.sv_refine.log | 2 +- .../master/multi_crystal/dials.merge.log | 2 +- .../master/multi_crystal/dials.scale.log | 10 ++--- .../master/multi_crystal/dials.scale_cut.log | 10 ++--- .../multi_crystal/dials.scale_exclude.log | 10 ++--- .../master/multi_crystal/xia2.multiplex.html | 38 +++++++++---------- .../master/multi_crystal/xia2.multiplex.log | 2 +- .../master/thaumatin/dials.export.log | 2 +- .../master/thaumatin/dials.integrate.log | 28 +++++++------- .../master/thaumatin/dials.refine.log | 2 +- .../master/thaumatin/dials.report.log | 6 +-- .../master/thaumatin/dials.sv_refine.log | 2 +- 23 files changed, 108 insertions(+), 108 deletions(-) diff --git a/tutorial_data/master/betalactamase/dials.integrate.log b/tutorial_data/master/betalactamase/dials.integrate.log index 4c975d87e..7d7668d3f 100644 --- 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 index f62b77266..cefe87862 100644 --- 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 index 10906efe9..cc789b027 100644 --- 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 index 06f3b2af0..734b39b56 100644 --- 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 index 1e738702c..9cdc424aa 100644 --- 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 index 204d3bf9d..7ded36ac2 100644 --- 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 index 0e1f99490..69835a95e 100644 --- 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 index 3f8a6a30d..5d7417645 100644 --- 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 index 94bceac4b..fe5fe8725 100644 --- 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 index 3c04e0e8c..db639c4ad 100644 --- 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 index bbe81f886..7b75bcf37 100644 --- 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 index 57bcc7484..0d44e9862 100644 --- 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 index 0ac7fc88f..7129eb1ae 100644 --- 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 index cc32e1717..52fb1a252 100644 --- 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 ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_cut.log b/tutorial_data/master/multi_crystal/dials.scale_cut.log index 772331124..78219bbd5 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_cut.log +++ b/tutorial_data/master/multi_crystal/dials.scale_cut.log @@ -222,7 +222,7 @@ 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 1.56 +Time taken for refinement 1.50 Refinement steps: +--------+--------+----------+ @@ -266,7 +266,7 @@ 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 1.35 +Time taken for refinement 1.30 Refinement steps: +--------+--------+----------+ @@ -320,7 +320,7 @@ 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 10.87 +Time taken for refinement 10.55 Refinement steps: +--------+--------+----------+ @@ -341,7 +341,7 @@ 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 3.53 +Time taken for refinement 3.42 Refinement steps: +--------+--------+----------+ @@ -395,7 +395,7 @@ 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: 23.6258s +Total time taken: 22.7002s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/dials.scale_exclude.log b/tutorial_data/master/multi_crystal/dials.scale_exclude.log index 302702675..547817fcf 100644 --- a/tutorial_data/master/multi_crystal/dials.scale_exclude.log +++ b/tutorial_data/master/multi_crystal/dials.scale_exclude.log @@ -222,7 +222,7 @@ 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 0.78 +Time taken for refinement 0.75 Refinement steps: +--------+--------+----------+ @@ -262,7 +262,7 @@ 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 0.77 +Time taken for refinement 0.74 Refinement steps: +--------+--------+----------+ @@ -313,7 +313,7 @@ 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 8.99 +Time taken for refinement 8.71 Refinement steps: +--------+--------+----------+ @@ -333,7 +333,7 @@ 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 3.50 +Time taken for refinement 3.39 Refinement steps: +--------+--------+----------+ @@ -387,7 +387,7 @@ 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: 20.1766s +Total time taken: 19.3480s ================================================================================ diff --git a/tutorial_data/master/multi_crystal/xia2.multiplex.html b/tutorial_data/master/multi_crystal/xia2.multiplex.html index 471c60309..3ad58c87d 100644 --- a/tutorial_data/master/multi_crystal/xia2.multiplex.html +++ b/tutorial_data/master/multi_crystal/xia2.multiplex.html @@ -983,7 +983,7 @@

@@ -1001,7 +1001,7 @@

@@ -1055,7 +1055,7 @@

@@ -1724,7 +1724,7 @@

@@ -1742,7 +1742,7 @@

@@ -1904,7 +1904,7 @@

@@ -2055,7 +2055,7 @@

@@ -2157,7 +2157,7 @@

Cosym coordinates

@@ -3629,7 +3629,7 @@

- 9.501 + 9.502 @@ -4194,7 +4194,7 @@

CC½ vs resolution

@@ -4212,7 +4212,7 @@

CC½ vs resolution

@@ -4230,7 +4230,7 @@

CC½ vs resolution

@@ -4248,7 +4248,7 @@

CC½ vs resolution

@@ -4317,7 +4317,7 @@

@@ -4335,7 +4335,7 @@

@@ -4371,7 +4371,7 @@

@@ -4389,7 +4389,7 @@

@@ -4407,7 +4407,7 @@

@@ -4595,7 +4595,7 @@

diff --git a/tutorial_data/master/multi_crystal/xia2.multiplex.log b/tutorial_data/master/multi_crystal/xia2.multiplex.log index b15308f82..0f11bad39 100644 --- a/tutorial_data/master/multi_crystal/xia2.multiplex.log +++ b/tutorial_data/master/multi_crystal/xia2.multiplex.log @@ -74,7 +74,7 @@ Resolution shells: | 1.92 - 1.88 | 1174 | 719 | 1.63 | 60.27 | 29.2 | 5 | 0.142 | 0.188 | 0.122 | 0.252 | 0.947* | 0.947 | | 1.88 - 1.84 | 819 | 566 | 1.45 | 49 | 25.7 | 4.2 | 0.162 | 0.22 | 0.148 | 0.368 | 0.937* | 0 | | 1.84 - 1.81 | 487 | 381 | 1.28 | 31.54 | 23.3 | 3.6 | 0.196 | 0.269 | 0.184 | 0.325 | 0.903* | 0 | -| 1.81 - 1.78 | 137 | 126 | 1.09 | 10.61 | 15.8 | 2.4 | 0.155 | 0.212 | 0.145 | 9.501 | 0.958* | 0 | +| 1.81 - 1.78 | 137 | 126 | 1.09 | 10.61 | 15.8 | 2.4 | 0.155 | 0.212 | 0.145 | 9.502 | 0.958* | 0 | +------------------+----------+-------------+----------------+----------------+----------+---------------+----------+---------+--------+---------+--------+---------+ Intensity correlation clustering summary: diff --git a/tutorial_data/master/thaumatin/dials.export.log b/tutorial_data/master/thaumatin/dials.export.log index 4d304ed33..f7d98ea08 100644 --- a/tutorial_data/master/thaumatin/dials.export.log +++ b/tutorial_data/master/thaumatin/dials.export.log @@ -57,4 +57,4 @@ ROT R 1 82.0002 162.999 LP R 1 0.00281027 0.759215 QE R 1 0.714949 0.856056 History (1 lines): -From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-08 at 08:15:01 BST (2024-06-08 at 07:15:01 GMT) +From DIALS 3.dev.1120-g9af1ec126, run on 2024-06-15 at 08:13:52 BST (2024-06-15 at 07:13:52 GMT) diff --git a/tutorial_data/master/thaumatin/dials.integrate.log b/tutorial_data/master/thaumatin/dials.integrate.log index 9725c93de..2ee227edb 100644 --- a/tutorial_data/master/thaumatin/dials.integrate.log +++ b/tutorial_data/master/thaumatin/dials.integrate.log @@ -128,8 +128,8 @@ Modelling reflection profiles Split 61 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: @@ -346,12 +346,12 @@ Processing reflections in the following blocks of images: Timing information for reference profile formation +-------------------+---------------+ -| Read time | 29.40 seconds | -| Extract time | 0.82 seconds | -| Pre-process time | 0.14 seconds | -| Process time | 31.65 seconds | +| Read time | 19.70 seconds | +| Extract time | 0.84 seconds | +| Pre-process time | 0.13 seconds | +| Process time | 28.22 seconds | | Post-process time | 0.00 seconds | -| Total time | 62.49 seconds | +| Total time | 49.16 seconds | +-------------------+---------------+ ================================================================================ @@ -361,8 +361,8 @@ Integrating reflections Split 374 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: @@ -1022,12 +1022,12 @@ Processing reflections in the following blocks of images: Timing information for integration +-------------------+----------------+ -| Read time | 25.43 seconds | -| Extract time | 3.40 seconds | -| Pre-process time | 0.50 seconds | -| Process time | 118.27 seconds | +| Read time | 20.72 seconds | +| Extract time | 2.94 seconds | +| Pre-process time | 0.46 seconds | +| Process time | 108.66 seconds | | Post-process time | 0.00 seconds | -| Total time | 148.52 seconds | +| Total time | 133.76 seconds | +-------------------+----------------+ Removing 40904 unintegrated reflections of 384161 total diff --git a/tutorial_data/master/thaumatin/dials.refine.log b/tutorial_data/master/thaumatin/dials.refine.log index 4290fdb34..a3b982b9b 100644 --- a/tutorial_data/master/thaumatin/dials.refine.log +++ b/tutorial_data/master/thaumatin/dials.refine.log @@ -12,7 +12,7 @@ input { } Configuring refiner -Setting outlier.nproc=72 +Setting outlier.nproc=32 Summary statistics for 125120 observations matched to predictions: +-------------------+--------+----------+------------+---------+-------+ diff --git a/tutorial_data/master/thaumatin/dials.report.log b/tutorial_data/master/thaumatin/dials.report.log index b16e2f9a3..7d3f8ab7d 100644 --- a/tutorial_data/master/thaumatin/dials.report.log +++ b/tutorial_data/master/thaumatin/dials.report.log @@ -9,14 +9,14 @@ Analysing strong spots Selected 110392 strong reflections........................................0.03s Analysing reflection centroids Removing 9990 partial reflections - Selected 323344 summation-integrated reflections..........................0.07s + Selected 323344 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 41644 reflections with intensity <= 0 - Selected 301613 integrated reflections....................................0.06s + Selected 301613 integrated reflections....................................0.05s Analysing distribution of I/Sigma Analysing distribution of I/Sigma vs xy Analysing distribution of I/Sigma vs xy @@ -24,7 +24,7 @@ Analysing reflection intensities Analysing distribution of partialities Analysing QE map Analysing reference profiles - Selected 324852 integrated reflections....................................0.07s + Selected 324852 integrated reflections....................................0.06s Analysing reference profile distribution vs x/y Analysing reference profile distribution vs z Analysing reflection correlations vs resolution diff --git a/tutorial_data/master/thaumatin/dials.sv_refine.log b/tutorial_data/master/thaumatin/dials.sv_refine.log index 021b58730..6bd4e0066 100644 --- a/tutorial_data/master/thaumatin/dials.sv_refine.log +++ b/tutorial_data/master/thaumatin/dials.sv_refine.log @@ -12,7 +12,7 @@ input { } Configuring refiner -Setting outlier.nproc=72 +Setting outlier.nproc=32 Summary statistics for 125121 observations matched to predictions: +-------------------+--------+----------+------------+---------+-------+