| 10:06:21 AM PDT - Thu, Sep 20th 2018 |
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Hi All,
I'm running benzene EOM-CCSD, mostly just to systematically understand the memory and performance scaling. With benzene, using the default TCE IO setting (in-memory, I believe), and 2 ranks (1 per physical node), I can run the job to completion on nodes with 256 GB, but not on nodes with 64 GB. The GA and local heap/stack statistics at the end of the job suggest about 56.6 GB in these 3 categories, which should fit with the OS in 64 GB, but I gather the in-memory files are not included in that.
So my question is, should I just look at these lines
2-e file size = 4002717440
...
x1 file size = 6316
...
x2 file size = 28284240
to get the virtual file memory usage? If so, what are these units?
Also, are there other major consumers of memory that need to be accounted for when assessing NWChem TCE memory usage?
Thanks! - Chris
Essentials: NWChem 6.8 master branch source, Intel 2017.0.5 with MKL, CentOS 7.3 on x86-64, Mellanox IB (ARMCI_NETWORK=OPENIB).
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