given box and a minimum cell size of 1.885 nm Change the number of ranks or mdrun option -...
mpirun -np 8 mdrun_mpi -deffnm nvt and get NOTE: The number of threads is not equal to the number of (logical) cores and the -pin option is set to auto: will not pin thread to cores. This can lead to significant performance degradation. Consider using -pin on (and -pinoffset in ...
older-mpi-library than the current distribution used during running mpirun mdrun. when I run an ldd on mdrun, I see : linux-vdso.so.1 => (0x00007fff571ff000) libgmxpreprocess.so.8 => /state/partition1/home/kaushik/gromacs_executable/gromacs-new-mpi/bin/./../lib/libgmxpreprocess.so....
当rdd大于4时要我继续changethe number of ranks or mdrun option -rdd or -dds。遂尝试使用-ntmpi ...