[gmx-users] problem with mpi
xiong at theochem.tu-muenchen.de
Sat Jun 26 19:01:53 CEST 2004
I am a biginner of gromacs. I have dowloaded and compiled the gromacs
successfully. It runs well when use the none-mpi version. But upon
trying the mpi version, I encounted strange situations.
The following is what I did
1. "./grompp_mpi -np 2 -f em.mdp -s em.tpr -c out.gro -p topol.top"
----- this step created the em.tpr successfully.
2."./mdrun_mpi -np 2 -s em.tpr -c out.gro ..." to run the MD simulation
by mdrun_mpi, but I just can get the following message:
0 - <NO ERROR MESSAGE> : Could not convert index 136473856 into a pointer
The index may be an incorrect argument.
Possible sources of this problem are a missing "include 'mpif.h'",
a misspelled MPI object (e.g., MPI_COM_WORLD instead of MPI_COMM_WORLD)
or a misspelled user variable for an MPI object (e.g.,
com instead of comm).
 Aborting program !
 Aborting program!
p0_15371: p4_error: : 9039
I can not understand it at all. Would you please tell me what mistakes I
have made? Many thanks.
BTW, I was running the code on a dual-processor linux machine.
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