[gmx-users] parallel minimization broken?

Wei Fu wfu at mail.shcnc.ac.cn
Thu Nov 7 14:51:59 CET 2002

Hi, David and Anton,

    Thanks a lot for your email messages which are very helpful to me. According to your good suggestion, I do several tests on my system:

1. run "mpirun" on single processor, the EM successfully passes with the same em.mdp. 
2. run "mpirun" on 4 processors also can pass when add "define -DPOSRES"
3. after energy minimization, the md also passes.

Thanks again!

Wei 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 

======= 2002-11-06 21:51:00 =======

>On Thu, 2002-11-07 at 10:44, Wei Fu wrote:
>>From recent posts it seems that parallel EM is broken at least with PME.
>The remedy is simple, use single processor EM. I will try to look into
>it, but it is not very high priority since one usually does not do long
>energy minimizations. 
>Parallel MD on the other hand should work flawlessly.
>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://xray.bmc.uu.se/~spoel
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