Cassandra 1.2 > Restarting Simulations

Ryan,

Thanks for your help a few weeks ago. Is there some change we need to make with the MCF file now that we are using 1.2 (versus 1.1) i.e. can we use a 1.1 MCF for a 1.2 simulation or do we need to convert them? I ask this because in my restarts of 1.1 simulations using 1.2 I am seeing the vapor box collapsing (i.e. the volume drops by two orders of magnitude immediately upon restarting a 1.1 simulation with 1.2 using the same input parameters etc). This is happening whenever I use the read_config or checkpoint commands. Do you have any idea what would cause this? (I can send you my files if that would be helpful.)

Thanks again for all of your help,
Zeke

Hello Ryan,

Google Drive Link : drive.google.com/open?id=0B35lw-A81eT_Ti1ncElCMUFWY1E

Thanks for the update. I have included a zip folder with this email that should contain all the information needed (I hope).

The top level folder contains:
* The MCF files for my system
* A graph indicating the problem (Volume vs. Sweeps) - red line is the original simulation, green line is the restarted simulation from the checkpoint.
* The two fragment libraries
* Three Sub directories.

The Subdirectory 'Original_Run' includes all of the Cassandra files from the simulation being restarted.
The Subdirectory 'Checkpoint_Cont' includes all of the Cassandra files from the simulation restarted from the checkpoint
The Subdirectory 'Read_Config_Cont' includes all of the Cassandra files from the simulation restarted from the last configuration of the original system (i.e. by reading in the xyz file)

Thanks!
Zeke

Ryan-

Good thing to know I am not crazy. I appreciate the response and look forward to hearing from you. On a side note- I believe I am seeing something similar restarting my single component GEMC simulations as well (GEMC_NVT) but in this case the liquid is collapsing and the vapor box is expanding. Thanks for your help!

Thanks,
Zeke