Actually I am not sure that I can understand what is thread. But I can paste QMMM file here:
title = my_mdp_file cpp = /usr/bin/cpp -traditional include = define = integrator = md tinit = 0 dt = 0.0005 nsteps = 2000 init_step = 0 comm-mode = Linear nstcomm = 1 comm_grps = system emtol = 100.0 emstep = 0.0005 nstxout = 100 nstvout = 100 nstfout = 100 ; Checkpointing helps you continue after crashes nstcheckpoint = 100 nstlog = 10 nstenergy = 10 nstxtcout = 10 ;xtc-precision = 1000 ;xtc_grps = DNA nstlist = 5 ns_type = grid pbc = xyz rlist = 1.4 domain-decomposition = no coulombtype = PME ; Particle Mesh Ewald for long-range electrostatics pme_order = 4 ; cubic interpolation ;fourierspacing = 0.16 ; grid spacing for FFT ;coulombtype = Cut-off ;rcoulomb-switch = 0 rcoulomb = 1.4 epsilon_r = 1 epsilon_rf = 1 vdwtype = Cut-Off rvdw-switch = 0. rvdw = 1.4 DispCorr = No fourierspacing = 0.12 fourier_nx = 0 fourier_ny = 0 fourier_nz = 0 ;pme_order = 4 ewald_rtol = 1e-05 ewald_geometry = 3d epsilon_surface = 0 optimize_fft = no tcoupl = V-rescale tc-grps = LIG SOL tau-t = 0.1 0.1 ref-t = 309 309 Pcoupl = Berendsen Pcoupltype = Isotropic tau-p = 1.0 compressibility = 4.5e-5 ref-p = 1.0 QMMM = yes QMMM-grps = QMatoms QMmethod = DFT QMMMscheme = ONIOM QMbasis = sto-3g QMcharge = 0 QMmult = 1 gen_vel = no gen_temp = 00 gen_seed = 18111976 constraints = all-bonds constraint_algorithm = LINCS unconstrained_start = no Shake-SOR = no shake_tol = 0.0001 lincs_order = 4 lincs-iter = 1 lincs_warnangle = 30 morse = no 2010/12/7 Gerrit Groenhof <[email protected]> > > > Dera gromacs users, > > I am trying to do QMMM in the latest gromacs version :gromacs-4.5-beta2. > When I run DFT I got an error: > > number of CPUs for gaussian = 1 > memory for gaussian = 50000000 > accuracy in l510 = 8 > NOT using cp-mcscf in l1003 > Level of SA at start = 0 > Segmentation fault > > Are you trying to use more than one thread? > > Gerrit > > Please could you advice me on this? > > 6. QMMM, Segmentation fault (Olga Ivchenko) >> >> >> > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the www interface > or send it to [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
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