enable pppm/tip4p to work with triclinic

This commit is contained in:
Steve Plimpton
2017-01-06 10:38:32 -07:00
parent 63f202501b
commit 142770cb2a
6 changed files with 26 additions and 1 deletions

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@ -581,7 +581,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
"indent"_fix_indent.html,
"langevin (k)"_fix_langevin.html,
"lineforce"_fix_lineforce.html,
"momentum"_fix_momentum.html,
"momentum (k)"_fix_momentum.html,
"move"_fix_move.html,
"msst"_fix_msst.html,
"neb"_fix_neb.html,

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@ -7,6 +7,7 @@
:line
fix momentum command :h3
fix momentum/kk command :h3
[Syntax:]
@ -55,6 +56,29 @@ of atoms by rescaling the velocities after the momentum was removed.
Note that the "velocity"_velocity.html command can be used to create
initial velocities with zero aggregate linear and/or angular momentum.
:line
Styles with a {gpu}, {intel}, {kk}, {omp}, or {opt} suffix are
functionally the same as the corresponding style without the suffix.
They have been optimized to run faster, depending on your available
hardware, as discussed in "Section 5"_Section_accelerate.html
of the manual. The accelerated styles take the same arguments and
should produce the same results, except for round-off and precision
issues.
These accelerated styles are part of the GPU, USER-INTEL, KOKKOS,
USER-OMP and OPT packages, respectively. They are only enabled if
LAMMPS was built with those packages. See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.
You can specify the accelerated styles explicitly in your input script
by including their suffix, or you can use the "-suffix command-line
switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
use the "suffix"_suffix.html command in your input script.
See "Section 5"_Section_accelerate.html of the manual for
more instructions on how to use the accelerated styles effectively.
[Restart, fix_modify, output, run start/stop, minimize info:]
No information about this fix is written to "binary restart

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@ -214,6 +214,7 @@ fix_nve_manifold_rattle.html
fix_nve_noforce.html
fix_nve_sphere.html
fix_nve_tri.html
fix_nvk.html
fix_nvt_asphere.html
fix_nvt_body.html
fix_nvt_manifold_rattle.html

0
src/KSPACE/pppm.cpp Normal file → Executable file
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0
src/KSPACE/pppm_tip4p.cpp Normal file → Executable file
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0
src/KSPACE/pppm_tip4p.h Normal file → Executable file
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