[Pw_forum] Full Trajectory with cppp.x

[Natalie Paige Schieber]

Hello all,

I am having trouble producing a full trajectory to be visualized in VMD
using car-parrinello molecular dynamics. I am attempting to perform a
car-parrinello molecular dynamics run on a crystalline benzene system and
convert the resulting trajectory to a .pdb for visualization. I am not
receiveing any errors in either the md run or the cppp.x run but the .pdb
that is output by cppp.x only has a single frame, not the 60 frames that I
would like. I have attached my input below, excluding the position
portions, any help would be appreciated!

*INPUT to cp.x*

 &CONTROL
                 calculation = 'md',
                restart_mode = 'from_scratch' ,
                  pseudo_dir = '/projects/nasc5274/espresso-5.3.0/pseudo' ,
                      prefix = 'BNZtsest' ,
                     disk_io = 'high' ,
                   verbosity = 'high' ,
               etot_conv_thr = 1.0D-4 ,
                      nstep = 60,
                      iprint = 1,
                       isave = 1,
                          dt = 5.0,
 /
 &SYSTEM
                       ibrav = 0,
                         nat = 48,
                        ntyp = 2,
                     ecutwfc = 40 ,
                     ecutrho = 160 ,
                vdw_corr = 'XDM',
                        nr1b = 10,
                        nr2b = 10,
                        nr3b = 10,
                        input_dft = 'vdw-df2',
 /
 &ELECTRONS
                    conv_thr = 1.D-8 ,
                 mixing_beta = 0.5D0 ,
 /
 &IONS
                ion_dynamics = 'verlet',
             ion_temperature = 'nose',
                       tempw = 150.D0
 /


*INPUT to cpp.x*

 &INPUTPP
       prefix = 'BNZtsest' ,
       fileout = 'traj' ,
       ldynamics = '.true' ,
       lrotation = '.false' ,
       lpdb = '.true',
       nframes = 50 ,
       atomic_number(1) = 1, atomic_number(2) = 12 ,
       ndr = 50 ,
       lpdb = '.true' ,
/
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