Actually I am not sure that I can understand what is thread. But I can paste QMMM file here:<br><br>title = my_mdp_file<br>cpp = /usr/bin/cpp -traditional<br>include = <br>
define = <br><br><br>integrator = md<br>tinit = 0<br>dt = 0.0005<br>nsteps = 2000<br>init_step = 0<br>comm-mode = Linear<br>
nstcomm = 1<br>comm_grps = system<br><br>emtol = 100.0<br>emstep = 0.0005<br><br>nstxout = 100<br>nstvout = 100<br>nstfout = 100<br>
; Checkpointing helps you continue after crashes<br>nstcheckpoint = 100<br>nstlog = 10<br>nstenergy = 10<br>nstxtcout = 10<br>;xtc-precision = 1000<br>
;xtc_grps = DNA<br><br>nstlist = 5<br>ns_type = grid<br>pbc = xyz<br>rlist = 1.4<br>domain-decomposition = no<br><br><br>coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics<br>
pme_order = 4 ; cubic interpolation<br>;fourierspacing = 0.16 ; grid spacing for FFT<br><br><br>;coulombtype = Cut-off<br>;rcoulomb-switch = 0<br>rcoulomb = 1.4<br>
epsilon_r = 1<br>epsilon_rf = 1<br><br>vdwtype = Cut-Off<br>rvdw-switch = 0.<br>rvdw = 1.4<br>DispCorr = No<br><br>fourierspacing = 0.12<br>
fourier_nx = 0<br>fourier_ny = 0<br>fourier_nz = 0<br>;pme_order = 4<br>ewald_rtol = 1e-05<br>ewald_geometry = 3d<br>epsilon_surface = 0<br>
optimize_fft = no<br><br>tcoupl = V-rescale<br>tc-grps = LIG SOL<br>tau-t = 0.1 0.1<br>ref-t = 309 309<br>Pcoupl = Berendsen<br>
Pcoupltype = Isotropic<br>tau-p = 1.0<br>compressibility = 4.5e-5<br>ref-p = 1.0<br><br>QMMM = yes<br>QMMM-grps = QMatoms<br>
QMmethod = DFT<br>QMMMscheme = ONIOM<br>QMbasis = sto-3g<br>QMcharge = 0 <br>QMmult = 1<br><br>gen_vel = no<br>gen_temp = 00<br>
gen_seed = 18111976<br><br>constraints = all-bonds<br>constraint_algorithm = LINCS<br>unconstrained_start = no<br>Shake-SOR = no<br>shake_tol = 0.0001<br>
lincs_order = 4<br>lincs-iter = 1<br>lincs_warnangle = 30<br>morse = no<br><br><div class="gmail_quote">2010/12/7 Gerrit Groenhof <span dir="ltr"><<a href="mailto:ggroenh@gwdg.de">ggroenh@gwdg.de</a>></span><br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;"><br>
<br>
Dera gromacs users,<br>
<br>
I am trying to do QMMM in the latest gromacs version :gromacs-4.5-beta2.<br>
When I run DFT I got an error:<br>
<br>
number of CPUs for gaussian = 1<br>
memory for gaussian = 50000000<br>
accuracy in l510 = 8<br>
NOT using cp-mcscf in l1003<br>
Level of SA at start = 0<br>
Segmentation fault<br>
<br>
Are you trying to use more than one thread?<br>
<br>
Gerrit<br>
<br>
Please could you advice me on this?<br>
<br>
<blockquote class="gmail_quote" style="border-left: 1px solid rgb(204, 204, 204); margin: 0pt 0pt 0pt 0.8ex; padding-left: 1ex;">
6. QMMM, Segmentation fault (Olga Ivchenko)<br>
<br>
<br>
</blockquote>
<br>
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</blockquote></div><br>