[gmx-users] Problem with mdrun and shell particles (polarizable ff)

[Matteo Busato]

Hi to everyone,


I am trying to perform a calculation on a cluster, where Gromacs 5.1.4 was compiled, using a polarizable force field carrying shells. Since domain decomposition can not be used, I was trying to launch mdrun with  the -ntmpi 1 -ntomp=number-of-cores options as Justin stated in an old discussion (https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-September/092341.html). However, the program gives me this error:


Fatal error: "Setting the number of thread-MPI ranks is only supported with thread-MPI and GROMACS was compiled without thread-MPI".


Since I have not the superuser permission for this cluster, is there any solution that avoids recompiling Gromacs?


Please tell me if any further information is needed.


Thank you in advance.

Regards,

Matteo