Analyzing the Output

The PI-MD output differs from that of regular CPMD run in several points. First of the PI-MD module generates a set of GEOMETRY_i, $i=1,\ldots,P$ ($P$ being equal to TROTTER DIMENSION) files every MD step. It also writes $P$ RESTART_i files every $n$ steps depending on the value assigned by the STORE setting. The files TRAJECTORY and TRAJEC.xyz contain configurations of all beads. For visualization you can convert the trajectory files using the traj2xyz.pl perl script available from the cpmd2xyz-scripts.tar.gz package and use a progrom like VMD to visualize the resulting trajectory.

The PI-MD version of the ENERGIES file contains more columns than the normal output from CPMD:

NFI  EKINC/P  TEMP  EKINP(PRI) EKINP(VIR)      EKS/P      EQUANT    ECLASSIC        EHAM   TCPU
  1 0.07395   71.0    0.00915    1.77328  -160.30547  -160.29632  -159.65746  -159.58351   5.83
  2 0.20438  128.3    0.00950    1.41047  -160.61501  -160.60552  -159.80155  -159.59718   5.76
  3 0.34508  181.3    0.01001    1.06794  -160.92995  -160.91994  -159.96310  -159.61802   5.77
  4 0.43310  214.2    0.01061    0.81944  -161.11898  -161.10837  -160.05561  -159.62250   5.80
  5 0.47255  228.3    0.01126    0.66227  -161.20749  -161.19623  -160.10108  -159.62853   5.78
  6 0.47080  230.3    0.01193    0.57427  -161.22075  -161.20882  -160.10528  -159.63448   5.81
  7 0.45978  226.8    0.01260    0.52326  -161.21240  -161.19980  -160.10353  -159.64375   5.78

The values of energy components are averages over imaginary time at each MD step.