Hello,
Now I did a hydrogen minimize using amber7, the input file is the following:
Control section
&cntrl
ntpr = 5,
cut = 10.0,
ntb = 0,
maxcyc = 5000,
ncyc = 100,
ntr = 1,
imin = 1,
restraint_wt=500,
restraintmask='!.H=',
&end
But the system always terminated the job abnormally, the error information is :
lib-4324 : UNRECOVERABLE library error
Encountered during a namelist READ from unit 5
Fortran unit 5 is connected to a sequential formatted text file: "minH.in"
IOT Trap
MPI: MPI_COMM_WORLD rank 0 has terminated without calling MPI_Finalize()
MPI: aborting job
MPI: Received signal 6
Thanks in advance for your help.
Best regards
lv haiting
lhaiting.126.com
2005-12-22
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Received on Thu Dec 22 2005 - 02:53:00 PST
