[gmx-users] segmentation fault in md
ISHRAT JAHAN
jishrat17 at gmail.com
Mon Oct 3 08:38:20 CEST 2016
Dear all
I am trying to simulate 3M urea in a water box.when i do the mdrun of pr ,
i get too many LINCS warning and also segmentation fault(core dumped).
I am pasting my em.mdp and pr.mdp file below-
em.mdp
;
; User spoel (236)
; Wed Nov 3 17:12:44 1993
; Input file
;
cpp = /usr/bin/cpp
define = -DFLEX_SPC
constraints = all-bonds
integrator = steep
nsteps = 2000
;
; Energy minimizing stuff
;
emtol = 100
emstep = 0.01
nstcomm = 1
ns_type = grid
rlist = 0.15
coulombtype = PME
rcoulomb = 0.15
rvdw = .19
fourierspacing = 0.12
fourier_nx = 0
fourier_ny = 0
fourier_nz = 0
pme_order = 4
ewald_rtol = 1e-5
optimize_fft = yes
Tcoupl = no
Pcoupl = no
gen_vel = no
pr.mdp
;
; User spoel (236)
; Wed Nov 3 17:12:44 1993
; Input file
;
title = Yo
cpp = /usr/bin/cpp
define = -DPOSRES
constraints = all-bonds
constraintalgorithm = LINCS
integrator = md
dt = 0.001 ; ps !
nsteps = 10000 ; total 50 ps.
nstcomm = 10
nstxout = 500
nstvout = 1000
nstfout = 10
nstlog = 10
nstenergy = 10
nstlist = 10
ns_type = grid
rlist = 2
coulombtype = PME
rcoulomb = 2
rvdw = 2
fourierspacing = 0.12
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 two groups
Tcoupl = V-rescale
tc-grps = URE Water
tau_t = 0.1 0.1
ref_t = 300 300
; Energy monitoring
energygrps = URE Water
; Pressure coupling is on
Pcoupl = Berendsen
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
; Generate velocites is on at 300 K.
gen_vel = yes
gen_temp = 300.0
gen_seed = 173529
thanks in advance
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