Hello all,<br><br>I am getting the error below at the very beginning of the simulation (both serial and parallel). I am sure I did not encounter this problem before with the same input files. This has just happened now. I really have no clue why this is happening. could you please help me? Thank you all in advance. <br>
<br><br>Warning: Only triclinic boxes with the first vector parallel to the x-axis and the second vector in the xy-plane are supported.<br> Box (3x3):<br> Box[ 0]={ nan, 0.00000e+00, 0.00000e+00}<br>
Box[ 1]={ nan, nan, nan}<br> Box[ 2]={ nan, nan, nan}<br> Can not fix pbc.<br><br><br> <br>; Run control <br>
integrator = md <br>dt = 0.002 <br>nsteps = 1000000 ;5000 <br>nstcomm = 100 <br><br>; Output control<br>nstenergy = 100 <br>
nstxout = 100 <br>nstvout = 0<br>nstfout = 0<br>nstlog = 1000 <br>nstxtcout = 1000 <br><br>; Neighbor searching<br>
nstlist = 10 <br>ns_type = grid <br><br>; Electrostatics/VdW <br>coulombtype = Shift <br>vdw-type = Shift <br>
rcoulomb-switch = 0 <br>rvdw-switch = 0.9 ;0 <br><br>; Cut-offs<br>rlist = 1.25 <br>rcoulomb = 1.0 <br>rvdw = 1.0 <br>
<br>; Temperature coupling <br>Tcoupl = v-rescale <br>tc-grps = System <br>tau_t = 0.1 <br>ref_t = 300 <br> <br>
; Pressure coupling<br>Pcoupl = Parrinello-Rahman <br>Pcoupltype = isotropic <br>tau_p = 1 <br>compressibility = 3.5e-5 <br>
ref_p = 10 <br><br>; Velocity generation <br>gen_vel = yes <br>gen_temp = 300.0 <br>gen_seed = 173529 <br>
<br>; Bonds<br>constraints = all-bonds <br>constraint-algorithm = lincs<br><br><br>