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add force modifications in dynamical_matrix.cpp #1783

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merged 1 commit into from Jan 6, 2020

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ares201005 commented Nov 20, 2019

add force modifications. Previous code does not call force modification, thus the dynamical matrix calculation does not work for other potentials defined via modify

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…us the dynamical matrix calculation does not work for other potentials defined via modify
@akohlmey akohlmey requested a review from charlessievers Nov 20, 2019
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charlessievers left a comment

@ares201005 This seems benign. I am curious, which fix do you use to modify your forces post force calculation?

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ares201005 commented Nov 21, 2019

@ares201005 This seems benign. I am curious, which fix do you use to modify your forces post force calculation?

I am using LATTE.

@akohlmey akohlmey self-assigned this Nov 25, 2019
@akohlmey akohlmey requested review from athomps and sjplimp Nov 25, 2019
@rbberger rbberger assigned rbberger and unassigned akohlmey Nov 26, 2019
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sjplimp commented Nov 27, 2019

@charlessievers @ares201005 So for LATTE, there is no pair style. All the forces are coming from a post_force fix. However there are lots of other things that post_force fixes do. Maybe some of them are in conflict with what users want from this command? Maybe having an option on the command to include/exclude post_force fixes is more flexible?

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akohlmey commented Dec 12, 2019

@charlessievers @ares201005 So for LATTE, there is no pair style. All the forces are coming from a post_force fix. However there are lots of other things that post_force fixes do. Maybe some of them are in conflict with what users want from this command? Maybe having an option on the command to include/exclude post_force fixes is more flexible?

@sjplimp conceptually, the main loop of this command should not be very different from the Min::energy_force() function. Perhaps without the requirement to migrate atoms and rebuilt neighborlists, since the displacements are small and thus should not require it.

@rbberger rbberger assigned akohlmey and unassigned rbberger Dec 13, 2019
@akohlmey akohlmey merged commit 00dfde2 into lammps:master Jan 6, 2020
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