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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.
The text was updated successfully, but these errors were encountered:
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:
It would prompt the following error in log file:
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.
The text was updated successfully, but these errors were encountered: