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 <br>Back Off! I just backed up md.log to ./#md.log.5#<br>
Reading file argon.tpr, VERSION 4.0.7 (single precision)<br><br>Back Off! I just backed up argon.trr to ./#argon.trr.3#<br><br>Back Off! I just backed up ener.edr to ./#ener.edr.3#<br>starting mdrun 'Built with Packmol'<br>
1000000 steps, 1000.0 ps.<br>Segmentation fault<br><br>there is no error in energy minimization or grommp command. could u please help me?<br>here is my md.out file iin reduced units.<br>cpp = /usr/bin/cpp<br>
integrator = md<br>dt = 0.001<br>nsteps = 1000000<br>nstcomm = 100<br>nstxout = 100<br>nstvout = 100<br>nstfout = 0<br>nstlog = 100<br>
nstenergy = 100<br>nstlist = 10<br>ns_type = grid<br>rlist = 2.9<br>coulombtype = PME<br>rcoulomb = 2.9<br>rvdw = 2.9<br>fourierspacing = 0.35<br>
fourier_nx = 0<br>fourier_ny = 0<br>fourier_nz = 0<br>pme_order = 4<br>ewald_rtol = 1e-5<br>optimize_fft = yes<br><br>;Berendsen temperature coupling is on in three groups<br>
Tcoupl = berendsen<br>tau_t = 0.1 <br>tc_grps = GAS <br>ref_t = 2.5 <br><br>;generate velocities<br>gen_vel = yes<br>gen_temp = 2.5<br>
gen_seed = 173529