[gmx-users] MPI or parallel EM

[Wei Fu]

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.

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