Set number of steps in MDaaS:
tl;dr hacky version that works for now, but will git track so be careful:
In $GEMSHOME/External/MD_Utils/scripts/Run_Multi-Part_Simulation.bash Change: testWorkflowSteps="2" to something larger like: testWorkflowSteps="2000" # ~ 8 seconds per step for DGalpa1-4DManpa1-OH. or testWorkflowSteps="20000" # ~80 seconds per step for DGalpa1-4DManpa1-OH
Have the carb builder minimize like in production:
cd GRPC; echo "GEMS_MD_TEST_WORKFLOW='False'" >> LocalSettings.sh # Note the difference between >> and > if you do this more than once. bash bin/setup.sh
In future the GEMS_MD_TEST_WORKFLOW setting should apply to both energy minimization in the carb builder and running MDaaS, but for now there is a bug where it only applies to the carb builder, so do the hacky thing above.