[gmx-users] Fatal error: ci = -2147483648
Pandini Alessandro - Dottorati di Ricerca
alessandro.pandini at unimib.it
Fri May 17 12:44:06 CEST 2002
I got this error:
Fatal error: ci = -2147483648 should be in 0 .. 1520 [FILE nsgrid.c,
Here's my mdp parameter (important ones):
integrator = md
tinit = 0
dt = 0.001
nstlist = 10
ns_type = grid
rlist = 0.9
coulombtype = PME
rcoulomb = 0.9
rvdw = 0.9
fourierspacing = 0.12
pme_order = 4
ewald_rtol = 1e-05
tcoupl = Berendsen
tc-grps = Protein Non-Protein
tau_t = 0.1 0.1
ref_t = 300 300
Pcoupl = no
gen_vel = yes
gen_temp = 300
gen_seed = 173529
constraints = all-bonds
constraint-algorithm = Lincs
lincs-order = 4
lincs-warnangle = 30
I tried three times the MD with Gromacs 3.0.5 and 3.1.3, checking the
No strange behaviour in temp or energy before crashes.
Every time errors are on 1520 (water).
The crashes are all in the range 750-950 ps
My machine is:
Server SGI1450 (4-cpu Xeon)
Linux RH 7.2 (kernel 2.4.7-10smp)
and I'm running parallel md with lammpi.
I had a look on the mailing list archive and found no help (a lot of
people having similar problems but no solutions).
Am I doing something wrong?
Shall I check deeper the protein structure or solvent?
Thanks a lot
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