box.raw information for pbc: xx yx xz yx yy yz zx zy zz

[raafik980]

Hi, can anyone describe the values entered in box.raw file. With the 'pbc on', the 'dp train' exits with a floating point exception (core dumped) error. But the 'dp train' works with the 'nopbc' option and without box.raw information.

My training data is from NVT simulation.
Box dimension: 9A x 9A x 9A.
Origin (0,0,0) is the box center.

Thanks.