[gmx-users] lately reading sequential unformatted external IO
mahnam at ibb.ut.ac.ir
Wed Dec 13 11:47:47 CET 2006
In God We Trust
Hello gmx users
I want to do QM/MM with gromacs and mopac7.I compiled them and always work
with gromacs QM/MM.In a new job when I run mdrun ,I receive this massage :
QM/MM calculation requested.
nr of QM atoms 44
RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 70
keywords are: PRECISE GEO-OK CHARGE=-2 GRAD MMOK ANALYT PM3
Back Off! I just backed up sp.edr to ./#sp.edr.1#
Tolerance (Fmax) = 1.00000e+00
Number of steps = 1000
counting the number of NH-C=O groups
start: end of file
apparent state: unit 2 (unnamed)
last format: list io
lately reading sequential unformatted external IO
Aborted mdrun -s sp.tpr -o sp.trr -c n1.gro -g sp.log -e sp.edr -n n.ndx
I will thank if someone tell me what happened in this time.
Many thanks in advance for your help and your reply.
Institute of Biochemistry and Biophysics (IBB)
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