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maxscheurer / pycontact

Analysis of non-covalent interactions in MD trajectories
https://pycontact.github.io/
GNU General Public License v3.0
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OMP: Warning #182 #93

Open hkzhang123 opened 1 year ago

hkzhang123 commented 1 year ago

Hi! I am using PyContact to perform the solvent-accessible surface area (SASA) calculations, but I got the following error when I click the Calculate button. I would be so thankful if you could help me. pycontact OMP: Warning #182: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined OMP: Warning #182: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined OMP: Warning #182: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined OMP: Warning #182: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined OMP: Warning #182: OMP_STACKSIZE: ignored because KMP_STACKSIZE has been defined

Thank you Best, haikuo

maxscheurer commented 1 year ago

I haven't seen this warning w/ PyContact ever. You could try running with 1 core only maybe, but in any case, this is not a real "error" related to PyContact but rather to how the environment is set up, probably.