def stage_2(self, instance):
k2 = Kernel(name="md.gromacs")
k2.link_input_data = ['$STAGE_1/in.tpr > in.tpr']
k2.executable = ['path/to/gromacs/gmx']
k2.arguments = ['mdrun', '-s', 'in.tpr', '-deffnm', 'out']
k2.cores = 1
return k2
def stage_2(self, instance):
k2 = Kernel(name="md.gromacs")
k2.link_input_data = ['$STAGE_1/in.tpr > in.tpr']
k2.executable = ['path/to/gromacs/gmx']
k2.arguments = ['mdrun', '-s', 'in.tpr', '-deffnm', 'out']
k2.cores = 1
return k2
def stage_1(self, instance):
k1 = Kernel(name="md.gromacs")
k1.upload_input_data = ['in.gro', 'in.top', '*.itp', 'in.mdp']
k1.executable = ['path/to/gromacs/gmx']
k1.arguments = ['grompp', '-f', 'in.mdp', '-c', 'in.gro', '-o', 'in.tpr', '-p', 'in.top']
k1.cores = 1
return k1
def stage_1(self, instance):
k1 = Kernel(name="md.gromacs")
k1.upload_input_data = ['in.gro', 'in.top', '*.itp', 'in.mdp']
k1.executable = ['path/to/gromacs/gmx']
k1.arguments = [
'grompp', '-f', 'in.mdp', '-c', 'in.gro', '-o', 'in.tpr', '-p',
'in.top'
]
k1.cores = 1
return k1
