Dear All
After I heated my protein system to 300K in the NVT, I began to run the parallel simulation using sander MPI in a cluster, but the error happens,it displays:
partition error in shake on processor.
this processor has atoms 9224 through 11195
atom 9224 is within this range
atom 9223 is not witnin this range !
[MPI Abort by user] Aborting program !
However,the MD rus well if I do not use the parallel simulation.In order to reduce the compute time,I still want to run the parallel simulation,is there anybody who can tell me how should I solve this problem?Thanks in advance !
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Received on Sun Oct 10 2010 - 20:30:03 PDT
