Restarting a benchmark
In v1.7.0 we introduced the possibility to restart a benchmark. This is useful when you want to continue a benchmark that was interrupted for some reason. To restart a benchmark you must have the benchmark.yaml
file and the input.list
file used in the original benchmark. The benchmark.yaml
file must have the work_dir
parameter set to the directory where the original benchmark was run.
Just run it again without the need of any special flags or parameters:
haddock-runner my-benchmark-config-file.yaml
haddock-runner
should automagically detect which runs are completed and which are not. It does this by searching the log produced by Haddock (both v2 and v3) and based on keywords it will assign a status to it during runtime.
I1116 13:28:09.721754 58085 main.go:192] ############################################
W1116 13:28:09.721797 58085 main.go:207] +++ 2OOB_true-interface is INCOMPLETE - restarting +++
I1116 13:28:09.721810 58085 main.go:204] 1GGR_center-of-mass - DONE - skipping
I1116 13:28:09.721823 58085 main.go:204] 1A2K_random-restraints - DONE - skipping
W1116 13:28:09.721988 58085 main.go:207] +++ 1GGR_true-interface is INCOMPLETE - restarting +++
I1116 13:28:09.721999 58085 main.go:204] 1GGR_random-restraints - DONE - skipping
I1116 13:28:09.722030 58085 main.go:204] 1A2K_center-of-mass - DONE - skipping
I1116 13:28:09.722010 58085 main.go:204] 1PPE_random-restraints - DONE - skipping
W1116 13:28:09.722072 58085 main.go:207] +++ 1PPE_true-interface is INCOMPLETE - restarting +++
W1116 13:28:09.722087 58085 main.go:207] +++ 1A2K_true-interface is INCOMPLETE - restarting +++
I1116 13:28:09.722165 58085 main.go:204] 1PPE_center-of-mass - DONE - skipping
I1116 13:28:09.722041 58085 main.go:204] 2OOB_center-of-mass - DONE - skipping
I1116 13:28:09.722483 58085 main.go:204] 2OOB_random-restraints - DONE - skipping
I1116 13:28:57.531951 58085 main.go:226] 2OOB_true-interface - DONE in 47.81 seconds
I1116 13:29:46.939726 58085 main.go:226] 1GGR_true-interface - DONE in 97.22 seconds
I1116 13:29:56.830500 58085 main.go:226] 1PPE_true-interface - DONE in 107.11 seconds
I1116 13:30:40.741859 58085 main.go:226] 1A2K_true-interface - DONE in 151.02 seconds
I1116 13:30:40.741907 58085 main.go:235] ############################################
To make sure the results are consistent, it will create a checksum of both the configuration yaml and of the input txt and show you a warning. This ensures that parameters and input has not changed mid-execution.