Getting NaN errors when running RUN_FULTONMARKET.py

[LuisD-M20]

Describe the bug
What happened: I ran into a NaN error when rerunning some of my compounds through fultonmarket. I think there's an error in where the principle PCA info carrying trajectory information is coming out as blank.

Expected behavior
What did you expect to happen: I expected to get some new files in my post_analysis directory for each of the compounds I ran. For example "/ocean/projects/bio240035p/dcooper/KOR/replica_exchange/Rubiscolin-6_0/post_analysis/10000"
There should have been 2 files created one saying the drugs name followed by mean_weighted_rc.npy
The other file should have ended with mean_weighted_rc_err.npy

To Reproduce
Steps to reproduce the behavior:

1. Go to the following directory in Bridges2 /ocean/projects/bio240035p/lmata/FultonMarket
2. run the command sbatch RUN_FULTONMARKET.job Rubiscolin-6 1000 50
3. After 6 minutes it should fail.

Repo and Environment information
Run the following commands and share the output:

git branch | grep '*'
git log -1 --pretty=format:%h
conda list

(base) [lmata@bridges2-login011 FultonMarket]$ git branch | grep '*'

• main
  (base) [lmata@bridges2-login011 FultonMarket]$ git log -1 --pretty=format:%h
  6191d14
  (base) [lmata@bridges2-login011 FultonMarket]$ conda list

packages in environment at /jet/home/lmata/miniconda3:

Name Version Build Channel

_libgcc_mutex 0.1 main
_openmp_mutex 5.1 1_gnu
anaconda-anon-usage 0.5.0 py312hfc0e8ea_100
archspec 0.2.3 pyhd3eb1b0_0
boltons 23.0.0 py312h06a4308_0
brotli-python 1.0.9 py312h6a678d5_8
bzip2 1.0.8 h5eee18b_6
c-ares 1.19.1 h5eee18b_0
ca-certificates 2024.11.26 h06a4308_0
certifi 2024.8.30 py312h06a4308_0
cffi 1.17.1 py312h1fdaa30_0
charset-normalizer 3.3.2 pyhd3eb1b0_0
conda 24.11.1 py312h06a4308_0
conda-anaconda-telemetry 0.1.1 py312h06a4308_0
conda-content-trust 0.2.0 py312h06a4308_1
conda-libmamba-solver 24.9.0 pyhd3eb1b0_0
conda-package-handling 2.4.0 py312h06a4308_0
conda-package-streaming 0.11.0 py312h06a4308_0
cryptography 43.0.3 py312h7825ff9_1
distro 1.9.0 py312h06a4308_0
expat 2.6.4 h6a678d5_0
fmt 9.1.0 hdb19cb5_1
frozendict 2.4.2 py312h06a4308_0
icu 73.1 h6a678d5_0
idna 3.7 py312h06a4308_0
jsonpatch 1.33 py312h06a4308_1
jsonpointer 2.1 pyhd3eb1b0_0
krb5 1.20.1 h143b758_1
ld_impl_linux-64 2.40 h12ee557_0
libarchive 3.7.4 hfab0078_0
libcurl 8.9.1 h251f7ec_0
libedit 3.1.20230828 h5eee18b_0
libev 4.33 h7f8727e_1
libffi 3.4.4 h6a678d5_1
libgcc-ng 11.2.0 h1234567_1
libgomp 11.2.0 h1234567_1
libmamba 1.5.11 hfe524e5_0
libmambapy 1.5.11 py312haf1ee3a_0
libnghttp2 1.57.0 h2d74bed_0
libsolv 0.7.24 he621ea3_1
libssh2 1.11.1 h251f7ec_0
libstdcxx-ng 11.2.0 h1234567_1
libuuid 1.41.5 h5eee18b_0
libxml2 2.13.5 hfdd30dd_0
lz4-c 1.9.4 h6a678d5_1
menuinst 2.2.0 py312h06a4308_0
ncurses 6.4 h6a678d5_0
openssl 3.0.15 h5eee18b_0
packaging 24.1 py312h06a4308_0
pcre2 10.42 hebb0a14_1
pip 24.2 py312h06a4308_0
platformdirs 3.10.0 py312h06a4308_0
pluggy 1.5.0 py312h06a4308_0
pybind11-abi 5 hd3eb1b0_0
pycosat 0.6.6 py312h5eee18b_1
pycparser 2.21 pyhd3eb1b0_0
pysocks 1.7.1 py312h06a4308_0
python 3.12.8 h5148396_0
readline 8.2 h5eee18b_0
reproc 14.2.4 h6a678d5_2
reproc-cpp 14.2.4 h6a678d5_2
requests 2.32.3 py312h06a4308_1
ruamel.yaml 0.18.6 py312h5eee18b_0
ruamel.yaml.clib 0.2.8 py312h5eee18b_0
setuptools 75.1.0 py312h06a4308_0
sqlite 3.45.3 h5eee18b_0
tk 8.6.14 h39e8969_0
tqdm 4.66.5 py312he106c6f_0
truststore 0.8.0 py312h06a4308_0
tzdata 2024b h04d1e81_0
urllib3 2.2.3 py312h06a4308_0
wheel 0.44.0 py312h06a4308_0
xz 5.4.6 h5eee18b_1
yaml-cpp 0.8.0 h6a678d5_1
zlib 1.2.13 h5eee18b_1
zstandard 0.23.0 py312h2c38b39_1
zstd 1.5.6 hc292b87_0
(base) [lmata@bridges2-login011 FultonMarket]$

Screenshots
If applicable, add screenshots to help explain your problem.

[davidcooper7]

Is this still an issue @LuisD-M20 ?