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grimme-lab / enso

energetic sorting of conformer rotamer ensembles
https://xtb-docs.readthedocs.io/en/latest/enso_doc/enso.html
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ANMR issue when encountering more than > 999 conformers #17

Open mhrmsn opened 1 year ago

mhrmsn commented 1 year ago

I've been following the usage in the documentation example for calculating NMR shifts and couplings, using crest, censo and anmr. That seems to work very well, but I recently encountered an error with anmr:

The error found in error.anmr is:

ERROR file not found, read error!

Looking at the last output of anmr.out, I find that it is writing the tmpanmr.* files:

reading J/sigma data for conformer 1022 [...] file:^L^@^@^@^@^@^@^@^@^@^@^@^@^@^@^@^A^@^@^@nmrprop.dat

This is the first conformer with a number above 999 that was selected by censo. I can confirm that the file at CONF1022/NMR/nmrprop.dat exists and it seems to look fine. The previous conformers up until ..., 956, 958, 959 all seem to work as well.

Could it be that anmr cannot handle conformers with four digit numbers?

jpavol commented 1 year ago

...I encountered exactly the same behavior, there seems to be indeed this kind of bug in the code.

camattelaer commented 1 year ago

Came here to report the exact same issue. Did anyone find a workaround?

jouteurestaque commented 8 months ago

I have the same thing, damn. Anyone find a solution; Fabien has left the group I am not sure somebody is taking care of it anymore.

MtoLStoN commented 8 months ago

I fixed the corresponding source code and uploaded a patched version of ANMR. However, I am slightly confused about the difference in file size and will therefore keep the old binary for now. Could you confirm, that the patched version works for you?

All the best Marcel

jouteurestaque commented 8 months ago

it worked fine albeit the conformer numbers are lost we does not matter..; conformer 972 (normalized) population : 0.005 conformer 976 (normalized) population : 0.004 conformer (normalized) population : 0.002 conformer (normalized) population : 0.015 conformer (normalized) population : 0.003 conformer (normalized) population : 0.010 conformer (normalized) population : 0.012 conformer (normalized) population : 0.029 conformer (normalized) population : 0.004 conformer (normalized) population : 0.013 conformer (normalized) population : 0.002 conformer (normalized) population : 0.004 conformer (normalized) population : 0.007 conformer (normalized) population : 0.003 conformer (normalized) population : 0.006 conformer (normalized) population : 0.003 conformer (normalized) population : 0.002 conformer (normalized) population : 0.007 conformer (normalized) population : 0.002 conformer (normalized) population : 0.003 conformer (normalized) population : 0.002 conformer (normalized) population : 0.003 conformer (normalized) population : 0.004 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.003 conformer (normalized) population : 0.010 conformer (normalized) population : 0.002 conformer (normalized) population : 0.007 conformer (normalized) population : 0.002 conformer (normalized) population : 0.002 conformer (normalized) population : 0.027 conformer (normalized) population : 0.009 conformer (normalized) population : 0.009 conformer (normalized) population : 0.003 conformer *** (normalized) population : 0.002

Thank you so much MARCEL and Pr Grimme

MtoLStoN commented 8 months ago

Thanks for confirming! I'll probably have another look at the output and replace the patched version as soon as I solved the underlying issue.

Still keeping that old version for the moment due to the strange size difference of the binary (which is probably just an old library taking a larger amount of space).

martinj80 commented 4 months ago

Hi,

I had the same issue. In addition, when trying anmr-patch, I get this error. What is the problem? forrtl: Is a directory forrtl: severe (30): open failure, unit 2, file / Image PC Routine Line Source anmr-patch 0000000000EE2332 Unknown Unknown Unknown anmr-patch 000000000042E532 Unknown Unknown Unknown anmr-patch 00000000004061FC Unknown Unknown Unknown anmr-patch 000000000040270D Unknown Unknown Unknown anmr-patch 00000000010B8BFA Unknown Unknown Unknown anmr-patch 00000000010BA457 Unknown Unknown Unknown anmr-patch 00000000004025E5 Unknown Unknown Unknown

thank you

martinj80 commented 4 months ago

Hi,

I had the same issue. In addition, when trying anmr-patch, I get this error. What is the problem? forrtl: Is a directory forrtl: severe (30): open failure, unit 2, file / Image PC Routine Line Source anmr-patch 0000000000EE2332 Unknown Unknown Unknown anmr-patch 000000000042E532 Unknown Unknown Unknown anmr-patch 00000000004061FC Unknown Unknown Unknown anmr-patch 000000000040270D Unknown Unknown Unknown anmr-patch 00000000010B8BFA Unknown Unknown Unknown anmr-patch 00000000010BA457 Unknown Unknown Unknown anmr-patch 00000000004025E5 Unknown Unknown Unknown

thank you

Hi again, any help in this matter would be appreciated.

Thank you