Running and debugging your simulations - mms-fcul/CpHMD-container GitHub Wiki

--- How to debbug your code ---

Error on delphi cycle:

• FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP FORTRAN STOP

calc_pkg: ERROR: Can not open frc file

• this error usually means a problem when running the calculation of the protonation probability of one titratable residue.

• Possibly it is a construction problem of a residue or more.

• the files with the error are located inside the delphi running folder and inside the tmp. usually it is on the .outs

• grep -L "Delphi exited" on delphi/tmp/P_*.out will point which residue has the problem.