extended LAMMPS commands support
#115
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@streeve This is remaining part of our work on CabanaMD. Marking this as a draft, as there are some limitations (mostly being restricted to |
Yes definitely, I will take a look |
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This is definitely useful - maybe we make a scripts or utils folder?
| @@ -328,6 +328,7 @@ void CbnMD<t_System, t_Neighbor>::run() | |||
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| // Exchange atoms across MPI ranks | |||
| comm_timer.reset(); | |||
| log( std::cout, "Comm::exchange()\tstep ", step ); | |||
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Should this be unified with the rest of the output?
| @@ -268,6 +271,11 @@ void Comm<t_System>::exchange() | |||
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| N_local = N_local + N_total_recv - N_total_send; | |||
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| std::cout << '[' << proc_rank << "] " | |||
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Same here - always better to have more output, but I doubt we always want to output this
| } | ||
| if ( keyword.compare( "mass" ) == 0 ) | ||
| { | ||
| known = true; | ||
| int type = std::stoi( words.at( 1 ) ) - 1; | ||
| int type = std::stoi( words.at( 1 ) ) - | ||
| 1; // this is annoying because all other commands have to do |
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I have no problem updating this more broadly if it makes things easier
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As someone not very familiar with darma, is it more clear to call this load_balance or lb?
Make it possible to define multiple regions (and the size of simulation box will be adjusted accordingly). This is currently rectricted to
fcclattice style only.Notable changes:
create_atomsto fill the region with atoms of specific typemassto assign mass to atom typevelocityto assign temperature to atom typeSee
in.darmadeck and the screenshots below for practical demonstration.You can use
paraview --script paraview_process_data.pyto speed up analysis of produced data. It will try to load alldump*,domain_act*anddomain_lb*data files from your current directory and do some basic ParaView visualization.TODO (mostly optional):
groupcommand supportMultiple regions with different atom types. Note that when the regions overlap, random type will be assigned:
Multiple regions with different velocities:
Types after 100 steps:
Velocities after 100 steps:
Types after 1000 steps:
