[gmx-users] a PME problem

[David van der Spoel]

On Mon, 2002-07-15 at 12:58, Yuguang Mu wrote:
> 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:
Is this a triclinic box (i.e. non rectangular)?


> 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 ?
> 
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the 
> www interface or send it to gmx-users-request at gromacs.org.
> 
-- 
Groeten, David.
________________________________________________________________________
Dr. David van der Spoel, 	Biomedical center, Dept. of Biochemistry
Husargatan 3, Box 576,  	75123 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://zorn.bmc.uu.se/~spoel
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++