[gmx-users] a PME problem

Yuguang Mu ygmu at theochem.uni-frankfurt.de
Mon Jul 15 12:58:33 CEST 2002

Dear Gromacs users,
I am simulating a protein system, with 1429 atoms for protein
and   9316 waters 20 Na+ ions.
When I using PME for electrostatics,  after running for a while, it crashed
with following message:

Reading file eq01.tpr, VERSION 3.1.4 (single precision)
Reading file eq01.tpr, VERSION 3.1.4 (single precision)
starting mdrun 'Green Red Orange Magenta Azure Cyan Skyblue in water'
25000 steps,     50.0 ps.

MPI process rank 1 (n0, p23961) caught a SIGSEGV in MPI_Send.

One of the processes started by mpirun has exited with a nonzero exit
code.  This typically indicates that the process finished in error.
If your process did not finish in error, be sure to include a "return
0" or "exit(0)" in your C code before exiting the application.

PID 23961 failed on node n0 with exit status 1.

real    29m4.545s
user    0m0.000s
sys     0m0.000s

I have tried several times, it crashes  earlier or later . When I check
the other output, RMSD, energies, these seem all OK.

And I replace the PME to cutoff,   it works. 

Do you have some suggestions ?

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