memory problem

[plumbum082]

Hi, I seemed to run out of memory when I was testing water hexamer using aug-cc-pvqz basis set, it says

systems/test6_0 failed! error: Unable to allocate 1.03 TiB for an array with shape (142059690906,) and data type float64
starting calculation with OMP threads: 40 and max memory: 320000

However, the available memory of the machine can not satisfy the need of 1.03TB, I don't know whether it really need so much memory or it is due to other causes. I am not sure what can I do to solve this problem...Could you please help me?
By the way, actually, I don't have the root authority, and I can't use this command "echo 1 > /proc/sys/vm/overcommit_memory"...

[y1xiaoc]

Hi, I think this is because the system you are calculating is too large. please comment out the line incore_anyway: True in scf_input, mol_args (

deepks-kit/examples/water_cluster/args.yaml

Line 26 in 9bbec52

incore_anyway: True

for the water example). This is a setting that will be directly passed to pyscf. Please check pyscf's doc for detailed reference. Thanks!

[plumbum082]

okay! Thanks a lot for your help!