[gmx-users] what is "MPI process rank 0 (n0, p18041) caught a SIGSEGV"
Mahnam
mahnam at ibb.ut.ac.ir
Mon Aug 7 12:53:59 CEST 2006
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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