[gmx-users] MPI or parallel EM

[David]

On Sat, 2002-11-09 at 10:45, Wei Fu wrote:
> Hi, all,
> 
> 1. I run "mpirun -np 4 mdrun_mpi ...", when emtol=930 in em.mdp, the energy minimazation successfully passes, 
>    
> 2. but when emtol=900 at the same condition, the following information appears:
>    _______________________________________ 
>    Steepest Descents:
>    Tolerance         =  9.10000e+02
>    Number of steps   =         1000
>    Step=    0, Dmax= 1.0e-02 nm, Epot= -1.55507e+05 Fmax= 9.11027e+02, atom= 2023
>    MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
>    MPI: Received signal 11    
>    ________________________________________
> 
> 3. when emtol=900 run "mpirun -np 1 mdrun_mpi ..." more than 200 step was done, finally appear following message:
>    _____________________________________
>    Steepest Descents did not converge in 136 steps
>    Potential Energy  = -1.57415e+05
>    Maximum force:  3.59400e+03
>    _____________________________________
> 
> 　
>    I am confused, what is the relationship between emtol and parallel EM?  Any opinion is welcome.
none, this probably is a bug in EM that comes and goes as it likes. The
more steps you do (i.e. lower emtol) the large the probability of
hitting it.
> 
> Cheers,
> 
> Fu
> 
> ******************************************
> 
>       Ms. Wei Fu, Ph.D.
>       State Key Laboratory of Drug Research     
>       Shanghai Institute of Materia Medica
>       Chinese Academy of Sciences         
>       294 Taiyuan Road
>       Shanghai, 200031        
>       P.R. China
>       wfu at mail.shcnc.ac.cn  or  fuweifw at yahoo.com
>       wfu at iris3.simm.ac.cn 
> 
> 
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-- 
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
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