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Hi :
Mark, thanks for your advice. But i only use the single-processor.And the enviourment is RedHat 9.0 with gromacs 3.3.1. And if i just use mdrun -v, the process goes
well. if i use mdrun -v >& output&, the problem will
occur.
what is other problem of this error Date: Sun, 2 Jul 2006 15:17:53 +1000 (EST) From: "Mark Abraham" <[EMAIL PROTECTED]> Subject: Re: [gmx-users] MD run end abnormally To: "Discussion list for GROMACS users" <gmx-users@gromacs.org> Message-ID: <[EMAIL PROTECTED]> Content-Type: text/plain;charset=iso-8859-1 > Hi:
> > I install GMX FFTW MPI in my own folders. And then i used a begin > structure which performed well at other computers to test the GMX > programme. > > What is strange to me is that the job can run well at begginning time but > after a while the CPU was not still busy, and the output file was not > change. I chencked the log file. There is no reason. And i used g_energy > to check the condition of MD.But the "Potential"Kinetic En." > "Temperature" were all in equilibrium. > > Every time the error came with different step. Some time is 50000 step. > Some time is 2445001 . > > What is the error? How can i fix it. It sounds like you are using a Windows MPI
environment that isn't working
properly. Test single-processor calculations to see they work OK. If so, try to eliminate other processes running on the machines, and turn off any auto-hibernation stuff. Mark
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