@@ -62,20 +62,21 @@ For each test case, given in a separate folder (e.g. testcase_ion_channel_small,
...
@@ -62,20 +62,21 @@ For each test case, given in a separate folder (e.g. testcase_ion_channel_small,
3. validate.sh: validation of the simulation.
3. validate.sh: validation of the simulation.
* The bench testcase_ion_channel_small is considered validated if:\
* The bench testcase_ion_channel_small is considered validated if:
* the evaluated metric is print out ;\
* the evaluated metric is print out ;
* the simulation is completed with 20 000 steps ;\
* the simulation is completed with 20 000 steps ;
* the files small_ion_channel.log, small_ion_channel.edr, results and slurm*.out are present in the directory results-gromacs-ion_channel_small.
* the files small_ion_channel.log, small_ion_channel.edr, results and slurm*.out are present in the directory results-gromacs-ion_channel_small.
The bench testcase_ion_channel_large is considered validated if:
the evaluated metric is print out ;
the simulation is completed with 1 000 000 steps ;
the files large_ion_channel.log, large_ion_channel.edr, results and slurm*.out are present in the directory results-gromacs-ion_channel_large.
The bench testcase_BSG_large is considered validated if:
* The bench testcase_ion_channel_large is considered validated if:
the evaluated metric is print out ;
* the evaluated metric is print out ;
the simulation is completed with 1 200 000 steps ;
* the simulation is completed with 1 000 000 steps ;
the files benchBSG.cpt, benchBSG.trr, benchBSG.xtc, benchBSG.log, benchBSG.edr, results and slurm*.out are present in the directory results-gromacs-BSG_large.
* the files large_ion_channel.log, large_ion_channel.edr, results and slurm*.out are present in the directory results-gromacs-ion_channel_large.
* The bench testcase_BSG_large is considered validated if:
* the evaluated metric is print out ;
* the simulation is completed with 1 200 000 steps ;
* the files benchBSG.cpt, benchBSG.trr, benchBSG.xtc, benchBSG.log, benchBSG.edr, results and slurm*.out are present in the directory results-gromacs-BSG_large.
For running and validating the simulation, one should be able to do:
For running and validating the simulation, one should be able to do: