uw-ipd / RoseTTAFold2NA

RoseTTAFold2 protein/nucleic acid complex prediction
MIT License
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reprocess_rnac.pl - Out of memory #96

Closed SuhasSrinivasan closed 3 months ago

SuhasSrinivasan commented 3 months ago

Dear Researchers,

Thank you for making this amazing method/modeling library available to the community.

I am currently going through the installation steps and there is a blocking issue at the reprocess_rnac.pl step.

The installation environment is a server with 32 cores and 256 GB of memory.

The Out of memory issue happens in about a minute of starting the process.

$ ../input_prep/reprocess_rnac.pl id_mapping.tsv.gz rfam_annotations.tsv.gz
Out of memory!

I was monitoring through htop and saw the process had used ~16GB of Memory but no change in Swap.

Would appreciate your input about this.

SuhasSrinivasan commented 3 months ago

This seems like an issue with the amount of Physical and Virtual memory available to the process, as described in ulimit.

With the below values the process would fail.

$ ulimit -a
core file size          (blocks, -c) 0
data seg size           (kbytes, -d) unlimited
scheduling priority             (-e) 0
file size               (blocks, -f) unlimited
pending signals                 (-i) 386865
max locked memory       (kbytes, -l) 16777216
max memory size         (kbytes, -m) unlimited
open files                      (-n) 16384
pipe size            (512 bytes, -p) 8
POSIX message queues     (bytes, -q) 819200
real-time priority              (-r) 0
stack size              (kbytes, -s) unlimited
cpu time               (seconds, -t) unlimited
max user processes              (-u) 4096
virtual memory          (kbytes, -v) 18874368
file locks                      (-x) unlimited

Running this on a different server with the below values resulted in completion with changes made to rfam_annotations.tsv.gz.

$ ulimit -a
core file size          (blocks, -c) 0
data seg size           (kbytes, -d) unlimited
scheduling priority             (-e) 0
file size               (blocks, -f) unlimited
pending signals                 (-i) 1028693
max locked memory       (kbytes, -l) unlimited
max memory size         (kbytes, -m) 33554432
open files                      (-n) 131072
pipe size            (512 bytes, -p) 8
POSIX message queues     (bytes, -q) 819200
real-time priority              (-r) 0
stack size              (kbytes, -s) 8192
cpu time               (seconds, -t) unlimited
max user processes              (-u) 16384
virtual memory          (kbytes, -v) unlimited
file locks                      (-x) unlimited

Closing this issue for now.