Hello everyone,
I am running a path integral MD simulation using GLE thermostat (PIGLET) with RPMD real time propagator. Every time I restart the calculation, I get sudden jumps in the the different quantities (Temp, potential energy,virial kinetic energy and conserved quantity).
I have incorporated the following tags for restart:
SCF_GUESS RESTART
and
&EXT_RESTART
EXTERNAL_FILE ./TPA-1.restart
&END EXT_RESTART
and "WFN_RESTART_FILE_NAME" is commented out to use the default as in path integral simulation generates "2n" (n=number of replicas) number of different restart wavefunction files.
Can someone help me out with this issue? Attaching the input file(
pimd_glet.in), the file(test-energy-1.dat) for the above mentioned quantities along with a figure for the same.
Thanks
Unmesh Mondal
IISER Pune, India