enable pppm/tip4p to work with triclinic
This commit is contained in:
@ -581,7 +581,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"indent"_fix_indent.html,
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"indent"_fix_indent.html,
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"langevin (k)"_fix_langevin.html,
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"langevin (k)"_fix_langevin.html,
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"lineforce"_fix_lineforce.html,
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"lineforce"_fix_lineforce.html,
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"momentum"_fix_momentum.html,
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"momentum (k)"_fix_momentum.html,
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"move"_fix_move.html,
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"move"_fix_move.html,
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"msst"_fix_msst.html,
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"msst"_fix_msst.html,
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"neb"_fix_neb.html,
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"neb"_fix_neb.html,
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@ -7,6 +7,7 @@
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:line
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:line
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fix momentum command :h3
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fix momentum command :h3
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fix momentum/kk command :h3
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[Syntax:]
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[Syntax:]
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@ -55,6 +56,29 @@ of atoms by rescaling the velocities after the momentum was removed.
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Note that the "velocity"_velocity.html command can be used to create
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Note that the "velocity"_velocity.html command can be used to create
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initial velocities with zero aggregate linear and/or angular momentum.
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initial velocities with zero aggregate linear and/or angular momentum.
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:line
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Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
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functionally the same as the corresponding style without the suffix.
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They have been optimized to run faster, depending on your available
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hardware, as discussed in "Section 5"_Section_accelerate.html
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of the manual. The accelerated styles take the same arguments and
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should produce the same results, except for round-off and precision
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issues.
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These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
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USER-OMP and OPT packages, respectively. They are only enabled if
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LAMMPS was built with those packages. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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You can specify the accelerated styles explicitly in your input script
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by including their suffix, or you can use the "-suffix command-line
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switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
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use the "suffix"_suffix.html command in your input script.
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See "Section 5"_Section_accelerate.html of the manual for
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more instructions on how to use the accelerated styles effectively.
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[Restart, fix_modify, output, run start/stop, minimize info:]
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[Restart, fix_modify, output, run start/stop, minimize info:]
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No information about this fix is written to "binary restart
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No information about this fix is written to "binary restart
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@ -214,6 +214,7 @@ fix_nve_manifold_rattle.html
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fix_nve_noforce.html
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fix_nve_noforce.html
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fix_nve_sphere.html
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fix_nve_sphere.html
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fix_nve_tri.html
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fix_nve_tri.html
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fix_nvk.html
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fix_nvt_asphere.html
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fix_nvt_asphere.html
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fix_nvt_body.html
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fix_nvt_body.html
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fix_nvt_manifold_rattle.html
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fix_nvt_manifold_rattle.html
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0
src/KSPACE/pppm.cpp
Normal file → Executable file
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src/KSPACE/pppm.cpp
Normal file → Executable file
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src/KSPACE/pppm_tip4p.cpp
Normal file → Executable file
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src/KSPACE/pppm_tip4p.cpp
Normal file → Executable file
0
src/KSPACE/pppm_tip4p.h
Normal file → Executable file
0
src/KSPACE/pppm_tip4p.h
Normal file → Executable file
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