Even Nordhagen

Now I'm able to initialize my system! But I still don't know what wrong with the approach above. Anyway, thank you for the help, this thread can be closed. Even

Many thanks for the prompt reply. As you say, the initial configuration is not important as one can always equilibrate the system to a more chaotic and realistic configuration. My problem is that I get overlapping configurations no matter what my initial configuration is (even if I start from an ordered lattice structure). Let's say I want to initialize a system to consist of 512 water molecules. As the initial configuration does not matter, this can be accomplished in several ways. The simplest...

Hi, I would like to use Towhee to simulate water in the canonical ensemble. For the time being it doesn't matter which water model I use, so I started from the Wall_Water example which uses the SPC-E model. This example runs as expected, and I also managed to strip the towhee_initial file, rename it as towhee_coords and run the example again with initstyle='coords', as explained in the manual. However, I have a hard time figuring out how to initialize my own water system. What I want is to be able...

Hi, I would like to use Towhee to simulate water in the canonical ensemble. For the time being it doesn't matter which water model I use, so I started from the Wall_Water example which uses the SPC-E model. This example runs as expected, and I also managed to strip the towhee_initial file, rename it as towhee_coords and run the example again with initstyle='coords', as explained in the manual. However, I have a hard time figuring out how to initialize my own water system. What I want is to be able...

Hi, I'm trying to set up a small CPU cluster (36 nodes including frontend). Rocks 7.0 is installed on the system, and the slurm-roll is successfully installed as described in the manual. The slurm.conf file was generated using the configure.html tool. However, when I try to replicate it to the compute nodes, I get the following error message: # rocks sync slurm slurm_load_ctl_conf error: Unable to contact slurm controller (connect failure) The same happens when running the squeue command. The latter...