Closed Edumars closed 4 years ago
In the example below, I run a system with 14 heavy atoms, and requested an ADC(2)/def2-TZVPD calculation. The value for the memory pool was:
adcc.memory_pool.initialise(max_memory=500 * 1024 * 1024 * 1024)
which translates as 500GB. It actually consumed 1200 GB (see the attached file with memory consumption drop after the adcc calculation stopped with the following error:
CPU time limit exceeded python
Thanks a lot for your help.
Hi @Edumars sorry for the delay in replying. I'm sorry to inform you that the max_memory
is indeed not effective at the very moment. Unfortunately there really is no way to limit the amount of memory used by adcc
.
We added the max_memory
flag in an older version of adcc
where we still supported a backend which had a way to cap the maximal memory, but this is now no longer used by adcc
. I'll edit the documentation to make this clearer.
Hello developers, I found that with adcc.memory_pool.initialise you can specify the amount of data will reside in RAM. I interpreted this as an upper limit to the amount of RAM memory the adcc code will use during the calculations. However, in my case a statement such as:
adcc.memory_pool.initialise(max_memory=70 * 1024 * 1024 * 1024)
to allocate, for example, 70GB does nothing, and the program goes well over this limit. I am not sure if it is necessary to import some library to make it work, or I am not using it properly. Any help would be greatly appreciated. Thanks a lot,