fix qmd.x error when print(molecular dipolemoment) is enabled with static sampling properties#4
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VaradRengaraj wants to merge 2 commits intoDCM-UPB:masterfrom
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fix qmd.x error when print(molecular dipolemoment) is enabled with static sampling properties#4VaradRengaraj wants to merge 2 commits intoDCM-UPB:masterfrom
VaradRengaraj wants to merge 2 commits intoDCM-UPB:masterfrom
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For the given input text file, I observed a very large amount of memory being consumed by the function computing RDFs, finally resulting in the qmd.x crash. |
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For an MD simulation, when I enabled the print for molecular dipole moment (the last 1 in the print option), along with static sampling steps (ng), it resulted in a qmd.x crash.
On further debugging the source code, I observed that in the function "md_static_prepare_traj" at line 110, the string "file_position" is again passed in quotes "". This was resulting in a qmd.x crash with the following error message: "Bad POSITION parameter in"
I have made a small fix for this typo error and found the qmd.x working for the given scenario.
Input_water_acmd.txt