Hello gromacs users:
I installed the new version of gromacs and tried to run 'mdrun_mpi'
in parrallel but it gives the error pasted below.
When i switched the constrain from 'shake' to 'lincs' it runs. I know
'shake' algorithm compilation was done but i don't why
i am getting this
Ramachandran G wrote:
Hello gromacs users:
I installed the new version of gromacs and tried to run
'mdrun_mpi' in parrallel but it gives the error pasted below.
When i switched the constrain from 'shake' to 'lincs' it runs. I know
'shake' algorithm compilation was done but i don't
When you run GROMACS in parallel, by default it does domain
descomposition, so if your constraints run across the charge groups,
SHAKE can not run.
El mar, 20-04-2010 a las 14:49 -0700, Ramachandran G escribió:
Hello gromacs users:
I installed the new version of gromacs and tried to run
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