[gmx-users] segmentation fault

leila separdar separdar.leila at gmail.com
Sat Jan 15 10:50:56 CET 2011


I have Gromacs 4.0.7 I have simulated 1000 atoms of Argon with Lenard Jones
potential in a cubic box with linear size of 3.34. but when I reduced units
I confront with this error
Back Off! I just backed up md.log to ./#md.log.5#
Reading file argon.tpr, VERSION 4.0.7 (single precision)

Back Off! I just backed up argon.trr to ./#argon.trr.3#

Back Off! I just backed up ener.edr to ./#ener.edr.3#
starting mdrun 'Built with Packmol'
1000000 steps,   1000.0 ps.
Segmentation fault

there is no error in energy minimization or grommp command. could u please
help me?
here is my md.out file iin reduced units.
cpp                 = /usr/bin/cpp
integrator          = md
dt                  = 0.001
nsteps              = 1000000
nstcomm             = 100
nstxout             = 100
nstvout             = 100
nstfout             = 0
nstlog              = 100
nstenergy           = 100
nstlist             = 10
ns_type             = grid
rlist               = 2.9
coulombtype         = PME
rcoulomb            = 2.9
rvdw                = 2.9
fourierspacing      = 0.35
fourier_nx          = 0
fourier_ny          = 0
fourier_nz          = 0
pme_order           = 4
ewald_rtol          = 1e-5
optimize_fft        = yes

;Berendsen temperature coupling is on in three groups
Tcoupl             = berendsen
tau_t              = 0.1
tc_grps            = GAS
ref_t              = 2.5

;generate velocities
gen_vel            = yes
gen_temp            = 2.5
gen_seed           = 173529
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