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
-- gmx-users mailing list gmx-users@gromacs.org 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 gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists