I’ve run several MMPBSA decamp jobs without a problem.
Except a particular one that throws the following error message 3/4 through to completion:
IOError: [Errno 2] No such file or directory: '_MMPBSA_complex_gb_surf.dat.0'
Error occured on rank 0.
Exiting. All files have been retained.
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0
My input file is:
Per-residue GB decomposition
&general
interval=4, endframe=10000, verbose=1,
/
&gb
igb=2, saltcon=0.100,
/
&decomp
idecomp=3, print_res="73; 76-77; 88-89; 91-92; 96; 114; 126-127"
dec_verbose=0,
/
Thanks in advance for any help
George
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Received on Tue Feb 17 2015 - 12:30:02 PST
