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OMG it’s april, it’s week 7 but the simulations is still on going.

End of february 2019, first scenarion of simulations were finished, comprising the shapes and volume fractions scenario. The following procedure will be analysis on tecplot and write the draft.

It’s the end of week 4.

  • The crystallization of sphere_size2 and cube_size2 are on progress
  • Today I submit the task for all size (sphere and cube size 3,4,5,6) to the HPC for the NPT_T500 with 1 million timesteps.
  • It seems that if I submit task with 16 cpus will have longer queue time compared to the 8 cpus
  • Expected to got the result of NPT on Sat, 9 February and will run for crystallization.

It’s week 4. Not until last week the program for the constant temperature (NPT) was revised. Thank you to the professor, last week I was able to finish the NPT for sphere size 2 and started the Crystallization process. It’s still long way to go. Unfortunately, some of my configuration to incorporate more cpus was not working. Only config with 8 cpus is running. However it runs really slow. Should ask professor how to speed up, otherwise I will need a week to finish the whole simulation of 8 million timesteps. Meanwhile I run the cube size 2 so I can speed up the overall simulation. Three more weeks before the new semester starts.

Monday, January 14th, 2019: I met professor and set up the config together. There should be 4 simulations for OBSTACLE:2 (sphere).

Beginning my capstone, after summer break. Following are the setup conditions from Professor:

Bulk simulation with particle

Shape of the particle, OBSTACLE =1,2, 3 sphere and cube

rcut=1.112, rcut =2.5

NPT

Size of the particle with the same molecule (changes volume fraction)

Size ratio of molecule and particle,

No FLOW

C60-C100

Flow induced crystallization