Sherlock optimizations

doc/workflows.rst

@@ -563,9 +563,9 @@ be absolute because Nextflow does not resolve environment variables like
 ``$SCRATCH`` in paths.
 
 .. warning::
-    Running the workflow on Sherlock sets a 2 hour limit on each job in the
+    Running the workflow on Sherlock sets a 1 hour limit on each job in the
     workflow, including analyses. Analysis scripts that take more than
-    2 hours to run should be excluded from workflow configurations and manually
+    1 hours to run should be excluded from workflow configurations and manually
     run using :py:mod:`runscripts.analysis` afterwards.
 
 .. _sherlock-interactive:
@@ -665,7 +665,7 @@ is a list workflow behaviors enabled in our model to handle unexpected errors.
   are automatically retried up to a maximum of 3 tries. For the resource
   limit error code (140), Nextflow will automatically request more RAM
   and a higher runtime limit with each attempt: ``4 * {attempt num}``
-  GB of memory and ``2 * {attempt num}`` hours of runtime. See the
+  GB of memory and ``1 * {attempt num}`` hours of runtime. See the
   ``sherlock`` profile in ``runscripts/nextflow/config.template``.
 - Additionally, some jobs may fail on Sherlock due to issues submitting
   them to the SLURM scheduler. Nextflow was configured to limit the rate

ecoli/analysis/multigeneration/new_gene_counts.py

@@ -94,15 +94,15 @@ def plot(
     )
 
     # mRNA counts
-    mrna_plot = new_gene_data.hvplot.line( # type: ignore[attr-defined]
+    mrna_plot = new_gene_data.hvplot.line(  # type: ignore[attr-defined]
         x="Time (min)",
         y=new_gene_mRNA_ids,
         ylabel="mRNA Counts",
         title="New Gene mRNA Counts",
     )
 
     # Protein counts
-    protein_plot = new_gene_data.hvplot.line( # type: ignore[attr-defined]
+    protein_plot = new_gene_data.hvplot.line(  # type: ignore[attr-defined]
         x="Time (min)",
         y=new_gene_monomer_ids,
         ylabel="Protein Counts",

ecoli/analysis/single/mass_fraction_summary.py

@@ -63,7 +63,7 @@ def plot(
         },
     }
     mass_fold_change = pl.DataFrame(new_columns)
-    plot_namespace = mass_fold_change.hvplot # type: ignore[attr-defined]
+    plot_namespace = mass_fold_change.hvplot  # type: ignore[attr-defined]
     # hvplot.output(backend='matplotlib')
     plotted_data = plot_namespace.line(
         x="Time (min)",

ecoli/processes/chromosome_structure.py

@@ -50,8 +50,7 @@
     "promoters": ("unique", "promoter"),
     "DnaA_boxes": ("unique", "DnaA_box"),
     "genes": ("unique", "gene"),
-    # TODO(vivarium): Only include if superhelical density flag is passed
-    # "chromosomal_segments": ("unique", "chromosomal_segment")
+    "chromosomal_segments": ("unique", "chromosomal_segment"),
     "global_time": ("global_time",),
     "timestep": ("timestep",),
     "next_update_time": ("next_update_time", "chromosome_structure"),
@@ -185,6 +184,9 @@ def ports_schema(self):
             "DnaA_boxes": numpy_schema(
                 "DnaA_boxes", emit=self.parameters["emit_unique"]
             ),
+            "chromosomal_segments": numpy_schema(
+                "chromosomal_segments", emit=self.parameters["emit_unique"]
+            ),
             "genes": numpy_schema("genes", emit=self.parameters["emit_unique"]),
             "global_time": {"_default": 0.0},
             "timestep": {"_default": self.parameters["time_step"]},
@@ -195,21 +197,6 @@ def ports_schema(self):
             },
         }
 
-        # TODO: Work on this functionality
-        if self.calculate_superhelical_densities:
-            ports["chromosomal_segments"] = {
-                "*": {
-                    "boundary_molecule_indexes": {
-                        "_default": np.empty((0, 2), dtype=np.int64)
-                    },
-                    "boundary_coordinates": {
-                        "_default": np.empty((0, 2), dtype=np.int64)
-                    },
-                    "domain_index": {"_default": 0},
-                    "linking_number": {"_default": 0},
-                }
-            }
-
         return ports
 
     def update_condition(self, timestep, states):
@@ -408,6 +395,7 @@ def get_removed_molecules_mask(domain_indexes, coordinates):
             "RNAs": {},
             "active_ribosome": {},
             "full_chromosomes": {},
+            "chromosomal_segments": {},
             "promoters": {},
             "genes": {},
             "DnaA_boxes": {},
@@ -420,13 +408,15 @@ def get_removed_molecules_mask(domain_indexes, coordinates):
                 boundary_coordinates,
                 segment_domain_indexes,
                 linking_numbers,
+                chromosomal_segment_indexes,
             ) = attrs(
                 states["chromosomal_segments"],
                 [
                     "boundary_molecule_indexes",
                     "boundary_coordinates",
                     "domain_index",
                     "linking_number",
+                    "unique_index",
                 ],
             )
 
@@ -557,18 +547,7 @@ def get_removed_molecules_mask(domain_indexes, coordinates):
             # Add new chromosomal segments
             n_segments = len(all_new_linking_numbers)
 
-            if "chromosomal_segments" in states and states["chromosomal_segments"]:
-                self.chromosome_segment_index = (
-                    int(
-                        max(
-                            [
-                                int(index)
-                                for index in list(states["chromosomal_segments"].keys())
-                            ]
-                        )
-                    )
-                    + 1
-                )
+            self.chromosome_segment_index = chromosomal_segment_indexes.max() + 1
 
             update["chromosomal_segments"].update(
                 {

runscripts/jenkins/configs/ecoli-anaerobic.json

@@ -29,8 +29,5 @@
         "runtime_image_name": "runtime-image",
         "build_runtime_image": true,
         "jenkins": true
-    },
-    "parca_options": {
-        "cpus": 4
     }
 }

runscripts/jenkins/configs/ecoli-glucose-minimal.json

@@ -15,8 +15,5 @@
         "runtime_image_name": "runtime-image",
         "build_runtime_image": true,
         "jenkins": true
-    },
-    "parca_options": {
-        "cpus": 4
     }
 }

runscripts/jenkins/configs/ecoli-new-gene-gfp.json

@@ -9,8 +9,7 @@
         "out_dir": "/scratch/groups/mcovert/vecoli"
     },
     "parca_options": {
-        "new_genes": "gfp",
-        "cpus": 4
+        "new_genes": "gfp"
     },
     "analysis_options": {
         "single": {"mass_fraction_summary": {}}
@@ -39,7 +38,6 @@
     },
     "sherlock": {
         "runtime_image_name": "runtime-image",
-        "build_runtime_image": true,
         "jenkins": true
     }
 }

runscripts/jenkins/configs/ecoli-no-growth-rate-control.json

@@ -22,8 +22,5 @@
         "runtime_image_name": "runtime-image",
         "build_runtime_image": true,
         "jenkins": true
-    },
-    "parca_options": {
-        "cpus": 4
     }
 }

runscripts/jenkins/configs/ecoli-no-operons.json

@@ -9,15 +9,13 @@
         "out_dir": "/scratch/groups/mcovert/vecoli"
     },
     "parca_options": {
-        "operons": false,
-        "cpus": 4
+        "operons": false
     },
     "analysis_options": {
         "single": {"mass_fraction_summary": {}}
     },
     "sherlock": {
         "runtime_image_name": "runtime-image",
-        "build_runtime_image": true,
         "jenkins": true
     }
 }

runscripts/jenkins/configs/ecoli-superhelical-density.json

@@ -14,10 +14,6 @@
     },
     "sherlock": {
         "runtime_image_name": "runtime-image",
-        "build_runtime_image": true,
         "jenkins": true
-    },
-    "parca_options": {
-        "cpus": 4
     }
 }

runscripts/jenkins/configs/ecoli-with-aa.json

@@ -19,8 +19,5 @@
         "runtime_image_name": "runtime-image",
         "build_runtime_image": true,
         "jenkins": true
-    },
-    "parca_options": {
-        "cpus": 4
     }
 }

runscripts/nextflow/analysis.nf

@@ -3,6 +3,8 @@ process analysisSingle {
 
     tag "variant=${variant}/lineage_seed=${lineage_seed}/generation=${generation}/agent_id=${agent_id}"
 
+    label "short"
+
     input:
     path config
     path kb
@@ -51,6 +53,8 @@ process analysisMultiDaughter {
 
     tag "variant=${variant}/lineage_seed=${lineage_seed}/generation=${generation}"
 
+    label "short"
+
     input:
     path config
     path kb
@@ -97,6 +101,8 @@ process analysisMultiGeneration {
 
     tag "variant=${variant}/lineage_seed=${lineage_seed}"
 
+    label "short"
+
     input:
     path config
     path kb
@@ -141,6 +147,8 @@ process analysisMultiSeed {
 
     tag "variant=${variant}"
 
+    label "short"
+
     input:
     path config
     path kb
@@ -181,6 +189,8 @@ process analysisMultiSeed {
 process analysisMultiVariant {
     publishDir "${params.publishDir}/${params.experimentId}/analyses", mode: "move"
 
+    label "short"
+
     input:
     path config
     path kb

runscripts/nextflow/config.template

@@ -2,6 +2,9 @@
 params {
     experimentId = 'EXPERIMENT_ID'
     config = 'CONFIG_FILE'
+    parca_cpus = PARCA_CPUS
+    publishDir = 'PUBLISH_DIR'
+    container_image = 'IMAGE_NAME'
 }
 
 trace {
@@ -16,7 +19,15 @@ profiles {
         // Using single core is slightly slower but much cheaper
         process.cpus = 1
         process.executor = 'google-batch'
-        process.container = 'IMAGE_NAME'
+        process.container = params.container_image
+        // Necessary otherwise symlinks to other files in bucket can break
+        process.containerOptions = '--volume /mnt/disks/BUCKET:/mnt/disks/BUCKET'
+        process {
+            withLabel: parca {
+                cpus = params.parca_cpus
+                memory = params.parca_cpus * 2.GB
+            }
+        }
         process.errorStrategy = {
             // Codes: 137 (out-of-memory), 50001 - 50006 (Google Batch task fail:
             // https://cloud.google.com/batch/docs/troubleshooting#reserved-exit-codes)
@@ -43,7 +54,6 @@ profiles {
         google.batch.subnetwork = "regions/${google.location}/subnetworks/default"
         docker.enabled = true
         params.projectRoot = '/vEcoli'
-        params.publishDir = "PUBLISH_DIR"
         process.maxRetries = 1
         // Check Google Cloud latest spot pricing / performance
         process.machineType = { 
@@ -74,19 +84,31 @@ profiles {
         // queue times and is less damaging to future job priority
         process.cpus = 1
         process.executor = 'slurm'
-        process.queue = 'owners'
-        process.container = 'IMAGE_NAME'
+        process.queue = 'mcovert,owners'
+        process.container = params.container_image
         apptainer.enabled = true
+        process {
+            // Run analyses, create variants, and run ParCa locally with
+            // the job used to launch workflow to avoid long queue times
+            withLabel: short {
+                executor = 'local'
+            },
+            // ParCa 4 CPUs in ~15 min, 1 CPU in ~30 min, not too bad
+            withLabel: parca {
+                executor = 'local'
+                cpus = 1
+                memory = 2.GB
+            }
+        }
         process.time = {
             if ( task.exitStatus == 140 ) {
-                2.h * task.attempt
+                1.h * task.attempt
             } else {
-                2.h
+                1.h
             }
         }
         process.maxRetries = 3
         params.projectRoot = "${launchDir}"
-        params.publishDir = "PUBLISH_DIR"
         // Avoid getting queue status too frequently (can cause job status mixups)
         executor.queueStatInterval = '2 min'
         // Check for terminated jobs and submit new ones fairly frequently
@@ -107,8 +129,13 @@ profiles {
     standard {
         process.executor = 'local'
         params.projectRoot = "${launchDir}"
-        params.publishDir = "PUBLISH_DIR"
         workflow.failOnIgnore = true
         process.errorStrategy = 'ignore'
+        process {
+            withLabel: parca {
+                cpus = params.parca_cpus
+                memory = params.parca_cpus * 2.GB
+            }
+        }
     }
 }

runscripts/nextflow/template.nf

@@ -2,7 +2,7 @@ process runParca {
     // Run ParCa using parca_options from config JSON
     publishDir "${params.publishDir}/${params.experimentId}/parca", mode: "copy"
 
-    cpus PARCA_CPUS
+    label "parca"
 
     input:
     path config
@@ -28,6 +28,8 @@ process runParca {
 process analysisParca {
     publishDir "${params.publishDir}/${params.experimentId}/parca/analysis", mode: "move"
 
+    label "short"
+
     input:
     path config
     path kb
@@ -55,6 +57,8 @@ process createVariants {
     // Parse variants in config JSON to generate variants
     publishDir "${params.publishDir}/${params.experimentId}/variant_sim_data", mode: "copy"
 
+    label "short"
+
     input:
     path config
     path kb