Hi Wagle 

Maybe, you chose wrong parameters for job submission  script. Add further info for the script.

# Number of processors available for job

NP=`wc -l $PBS_NODEFILE | gawk '{print $1}'`

echo "Number of processors :" $NP

GROMACS_S="$GROMACS_DIR/$GROMACS_BASE.tpr"

GROMACS_O="$GROMACS_DIR/$GROMACS_BASE.trr"

GROMACS_C="$GROMACS_DIR/$GROMACS_BASE_out.gro"

GROMACS_E="$GROMACS_DIR/$GROMACS_BASE.edr"

GROMACS_G="$GROMACS_DIR/$GROMACS_BASE.log"

GROMACS_X="$GROMACS_DIR/$GROMACS_BASE.xtc"

Hi Jamoliddin,

Thanks. the solution worked..! although partially. The Error related to PME mismatch has disappeared but the one with rank mismatch still remains. It says:

#ranks mismatch,

current program: 1

checkpoint file: 3

Gromacs patchlevel, binary or parallel settings differ from previous run.

Continuation is exact, but not guaranteed to be binary identical.

Can you think what can be possibly wrong (still)?

Kindly,

Swapnil

Hi James,

Thank for your answer. I changed the mpirun value in my submit script. But I am back to the previous error messages:

#ranks mismatch,

current program: 2

checkpoint file: 3

#PME-ranks mismatch,

current program: -1

checkpoint file: 0

Gromacs patchlevel, binary or parallel settings differ from previous run.

Continuation is exact, but not guaranteed to be binary identical.

Do you have any idea what can be still wrong? :)

Kindly,

Swapnil