Dear sir/madam, we have installed amber18 in our workstation and have
compiled parallel (MPI) versions of amber. But when we tried to run
dynamics we could not do the same with pmemd.MPI. Instead, we have to use
sander.MPI which is very much slower. Can you please give us a solution for
this issue so that we can run the dynamics by pmemd.MPI. The error that has
occurred is as follows:
system msg for write_line failure: Bad file descriptor
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
MPI version of PMEMD must be used with 2 or more processors!
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
[unset]: write_line error; fd=-1 buf=:cmd=abort exitcode=1
*Sincerely,*
*Pranjal Bhuyan*
*Research Scholar*
*Department of Chemistry*
*Cotton University*
*Guwahati-781001, Assam, India*
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Received on Tue Feb 23 2021 - 03:00:02 PST
