Changed GCP machine type

dev-compose.yml

@@ -67,6 +67,7 @@ services:
                 volumes:
                         - ./scr:/calcus/scr
                         - ./keys:/calcus/keys
+                        - ./calc:/calcus/calc
                 env_file:
                         - ./.env
                 links:

frontend/cloud_job.py

@@ -119,7 +119,7 @@ def create_container_job(calc, nproc, timeout):
         "CALCUS_CLOUD": "True",
         "NUM_CPU": str(nproc),
         "OMP_NUM_THREADS": f"{nproc},1",
-        "OMP_STACKSIZE": "900M",
+        "OMP_STACKSIZE": "3500M",
         "CALCUS_TIMEOUT": str(timeout),
         # Variables for rescheduling when a VM in preempted
         "CALC_ID": str(calc.id),
@@ -139,7 +139,7 @@ def create_container_job(calc, nproc, timeout):
 
     resources = batch_v1.ComputeResource()
     resources.cpu_milli = nproc * 1000  # in milliseconds per cpu-second
-    resources.memory_mib = nproc * 1024
+    resources.memory_mib = 4 * nproc * 1024
     task.compute_resource = resources
 
     task.max_retry_count = 1
@@ -153,7 +153,7 @@ def create_container_job(calc, nproc, timeout):
     group.parallelism = 1
 
     policy = batch_v1.AllocationPolicy.InstancePolicy()
-    policy.machine_type = f"n2d-highcpu-{nproc}"
+    policy.machine_type = f"t2d-standard-{nproc}"
     # policy.boot_disk = ...
     # https://cloud.google.com/batch/docs/reference/rest/v1/projects.locations.jobs#Disk
 

frontend/tasks.py

@@ -4977,7 +4977,7 @@ def get_calc(calc_id):
 
     calc.save()
 
-    if calc.step.creates_ensemble:
+    if calc.step.creates_ensemble and "Conformational" not in calc.step.name:
         analyse_opt(calc.id)
         calc.refresh_from_db()
 

start.sh

@@ -2,7 +2,7 @@
 
 mkdir -p data
 
-docker-compose down
-docker-compose pull
+docker compose down
+docker compose pull
 docker image prune -f
-docker-compose up --remove-orphans
+docker compose up --remove-orphans

start_dev.sh

@@ -1,7 +1,7 @@
 #!/bin/bash
 
 mkdir -p data
-docker-compose down --remove-orphans
+docker compose down --remove-orphans
 git pull
-docker-compose -f dev-compose.yml build
-docker-compose -f dev-compose.yml -f docker-compose.override.yml up
+docker compose -f dev-compose.yml build
+docker compose -f dev-compose.yml -f docker-compose.override.yml up

start_test.sh

@@ -2,6 +2,6 @@
 
 mkdir -p data
 
-docker-compose down --remove-orphans
-docker-compose -f test-compose.yml -f test-compose.override.yml build
-docker-compose -f test-compose.yml -f test-compose.override.yml up
+docker compose down --remove-orphans
+docker compose -f test-compose.yml -f test-compose.override.yml build
+docker compose -f test-compose.yml -f test-compose.override.yml up