[BUG] dp as ASE calculator, no output until the whole script is finished

[shuaijiang-ustc]

Hi, everyone, I am trying to use dp as ASE calculator to obtain energy and force for each input geometry. The dp force field has been trained under dp 1.2.0 in centos7 and performs well.
Every time I submt the python script to put geometry into dp calculator iteratively, there is no output energy or force until all the geometries calculations are finished. However, normally, the whole cycle cannot be finished since the system memory soon ran out. Here is my code:
def get_E(isomer):
isomer.set_cell(100 * np.identity(3))
isomer.set_pbc((False, False, False))
isomer.calc=DP(model="graph.pb")
E=isomer.get_potential_energy()[0]
return E

f=open('E_ML.txt','w')
for one_xyz in xyz:
xyz_atoms_objs=ase.io.read(one_xyz,index=':')
for isomer in xyz_atoms_objs:
E=get_E(isomer)
f.write(str(E)+'\n')
f.close()
Any suggestions are sinerely welcomed!
Thanks.

[njzjz]

For default, open has a buffer of 4KB or 8KB. You can turn buffering off. See https://docs.python.org/3/library/functions.html#open.

What is memory out? Please post here.

[njzjz]

It seems that you created DP object multiple times, thus a lost of memory was consumed when loading the model.

You only need to create it once.

[shuaijiang-ustc]

I see. Right, DP is loaded only once, then problem solved. Many thanks!

calc=DP(model="graph.pb")
for isomer in xyz_atoms_objs:
isomer.calc=calc
E=isomer.get_potential_energy()[0]
...