[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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