[gmx-users] 'SHAKE' : gromacs 4.0.7

2010-04-20 Thread Ramachandran G
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

Re: [gmx-users] 'SHAKE' : gromacs 4.0.7

2010-04-20 Thread Justin A. Lemkul
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

Re: [gmx-users] 'SHAKE' : gromacs 4.0.7

2010-04-20 Thread Lucio Ricardo Montero Valenzuela
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