[CPMD-list] Restart files of PIMD

[Axel Kohlmeyer]

>>> "PA" == Per Andersson <per.andersson at foi.se> writes:

PA>    Dear Everyone


PA> I have with some success run some MD CP calculations of 54 atoms of H
PA> but I would like to try PIMD on the same system. After reading the
PA> manual and the references therein I still have severe problems.
PA> Unfortunately the cluster where I run my calculations has no
PA> network connection so I have no input or output listings to show.

PA> If I understand this correctly you have to converge the wavefunction
PA> in a static run and restart the MD using
PA> RESTART WAVEFUNCTIONS COORDINATES VELOCITIES (or at least 
PA> wavefunctions). This works fine for MD CP. When I try PIMD I add
PA> INITIALIZATION in the &PIMD-section, PATH INTEGRALS in the
PA> &CPMD-section and restart with the same
PA> options as before. I have tried to restart from both the
PA> static calculation and the MD CP calculation with the same result.
PA> I get the error message

PA> RESTART INFORMATION FOUND ON FILE   ./RESTART_1

PA> ZHRWF| RESTART FILE NOT FOUND:   ./RESTART_2

PA> As far as I understand there will be one restart file for
PA> each replica after a PIMD calculation. If they are needed
PA> before as well, how do I generate them?

dear per,

please have a look at the path integral example in the 
cpmd-tests distribution (available from cpmd.org). there is 
an example to start an PIMD run from coordinates in the 
input file (you can grab those from the GEOMETRY file).

hope this helps,
     axel kohlmeyer.


PA> Yours

PA> Per Andersson

PA> _______________________________________________
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--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.