simulating nonadecane: generation and shear

Operation 06.30.2022:

making ambient sample on bigred3

check jobscripts, infiles folder, monitor space consumed by a test run
make DIR_PATH=AMB_MANY METHOD=submit M=T T=star CLUSTER=bigred3
make clean DIR_PATH=AMB_MANY

Subtext: need to see if unsupervised ML can classify features in a complex molecular fluid

Model file creation

ensure that we both converge
double check the architecture

Initial sample generation at ambient (0.1 MPa, 293 K)

finding the correct density and scaling factor for phase 1
phase 2
make sure no bubbles and slow generation

From ambient pressure to other pressures

from a unified script (no separate phases)
make sure no bubbles

Shear