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>