[gmx-users] MD run end abnormally

主月 :) jiqing at iccas.ac.cn
Sun Jul 2 04:49:14 CEST 2006


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.

Thanks in advance. 



Ji Qing(吉青)
Institute of Chemistry, Chinese Academy of Sciences
Tel: 0086-10-62562894  ,82618423

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