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Unexpected error with the comment symbol # in "run.in" file. #757

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Yanzhou-Wang opened this issue Oct 15, 2024 · 0 comments
Open

Unexpected error with the comment symbol # in "run.in" file. #757

Yanzhou-Wang opened this issue Oct 15, 2024 · 0 comments
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@Yanzhou-Wang
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I encountered with unexpected error with the comment symbol # in "run.in"

Lately I used GPUMD code to run relaxation of lattice constant of graphene at finite temperature. When the "run.in" file reads as follows:

potential  C.nep
time_step   1
ensemble  pimd  128 75 75 100 0 0 0 1000 1000 1 1000  #ensemble pimd <num_beads> <T_1> <T_2> <T_coup> {<pressure_control_parameters>} 
dump_thermo 1000
run         200000

It would prompt the following error in log file:

Input Error:
 File:       integrate/integrate.cu
 Line:       666
  Error text: Cannot use triclinic box with only 3 target pressure     components.

Interestingly, the error disappears and the optimization job recovers to work normally when I remove the comments "#ensemble pimd <num_beads> <T_1> <T_2> <T_coup> {<pressure_control_parameters>} " in "run.in" file.

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