Recompile the mopac library with larger arrays. You can set these in the
SIZES file in the mopac sourcedir
(MAXORB).
Do not forget to recompile also mdrun afterwards,as the library (.a)
will be statically linked.
Gerrit
Mahnam wrote:
In God We Trust
Hello GMX users
I want to do QM/MM by Gromacs and mopac7.I installed Gromacs and
mopac7.I am using ffoplsaa. grompp make tpr ,but when I run mdrun it
says:
Back Off! I just backed up a.log to ./#a.log.5#
Reading file a4.tpr, VERSION 3.3 (single precision)
QM/MM calculation requested.
Layer 0
nr of QM atoms 147
QMlevel: PM3/STO-3G
MAXIMUM NUMBER OF ATOMIC ORBITALS EXCEEDED
MAXIMUM ALLOWED = 200
keywords are: PRECISE GEO-OK CHARGE=0 GRAD MMOK ANALYT PM3
Back Off! I just backed up a.edr to ./#a.edr.5#
Steepest Descents:
Tolerance (Fmax) = 1.00000e+02
Number of steps = 1000
counting the number of NH-C=O groups
*MPI process rank 0 (n0, p18041) caught a SIGSEGV*.
and here is the end of my md.log file
Initializing LINear Constraint Solver
number of constraints is 6
average number of constraints coupled to one constraint is 0.0
Steepest Descents:
Tolerance (Fmax) = 1.00000e+02
Number of steps = 1000
Rel. Constraint Deviation: Max between atoms RMS
Before LINCS 0.098311 1707 1710 0.093123
After LINCS 0.000003 1684 1687 0.000001
Going to use C-settle (1267 waters)
wo = 0.333333, wh =0.333333, wohh = 3, rc = 0.08165, ra = 0.0384897
rb = 0.0192449, rc2 = 0.1633, rone = 1, dHH = 0.1633, dOH = 0.1
Grid: 9 x 9 x 6 cells
Configuring nonbonded kernels...
Testing AMD 3DNow support... not present.
Testing ia32 SSE support... present.
I do not have any idea why this is happening?.May I ask you what does
it means?
Any help will be greatly appreciated
Karim Mahnam
Institute of Biochemistry and Biophysics (IBB)
Tehran University
P.O.box 13145-1384
Tehran
Iran
http://www.ibb.ut.ac.ir/
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