mirror of https://github.com/lammps/lammps.git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8876 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
parent
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@ -15,35 +15,40 @@
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</P>
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<PRE>kspace_style style value
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</PRE>
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<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/omp</I> or <I>ewald/n</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>pppm/proxy</I> or <I>pppm/tip4p/proxy</I>
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<UL><LI>style = <I>none</I> or <I>ewald</I> or <I>ewald/disp</I> or <I>ewald/omp</I> or <I>msm</I> or <I>pppm</I> or <I>pppm/cg</I> or <I>pppm/disp</I> or <I>pppm/tip4p</I> or <I>pppm/disp/tip4p</I> or <I>pppm/gpu</I> or <I>pppm/omp</I> or <I>pppm/cg/omp</I> or <I>pppm/tip4p/omp</I> or <I>pppm/proxy</I> or <I>pppm/tip4p/proxy</I>
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<PRE> <I>none</I> value = none
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<I>none</I> value = none
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<I>ewald</I> value = accuracy
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accuracy = desired relative error in forces
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<I>ewald/disp</I> value = accuracy
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accuracy = desired relative error in forces
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<I>ewald/omp</I> value = accuracy
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accuracy = desired relative error in forces
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<I>ewald/n</I> value = accuracy
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<I>msm</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/cg</I> value = accuracy (smallq)
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accuracy = desired relative error in forces
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smallq = cutoff for charges to be considered (optional) (charge units)
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<I>pppm/disp</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/tip4p</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/disp/tip4p</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/gpu</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/omp</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/cg/omp</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/tip4p/omp</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/proxy</I> value = accuracy
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accuracy = desired relative error in forces
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<I>pppm/tip4p/proxy</I> value = accuracy
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accuracy = desired relative error in forces
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<I>msm</I> value = accuracy
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accuracy = desired relative error in forces
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</PRE>
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</UL>
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<P><B>Examples:</B>
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@ -55,58 +60,46 @@ kspace_style none
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</PRE>
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<P><B>Description:</B>
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</P>
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<P>Define a K-space solver for LAMMPS to use each timestep to compute
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long-range Coulombic interactions or long-range 1/r^N interactions.
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When such a solver is used in conjunction with an appropriate pair
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style, the cutoff for Coulombic or other 1/r^N interactions is
|
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effectively infinite; each charge in the system interacts with charges
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in an infinite array of periodic images of the simulation domain.
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<P>Define a long-range solver for LAMMPS to use each timestep to compute
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long-range Coulombic interactions or long-range 1/r^6 interactions.
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Most of the long-range solvers perform their computation in K-space,
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hence the name of this command.
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</P>
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<P>When such a solver is used in conjunction with an appropriate pair
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style, the cutoff for Coulombic or 1/r^N interactions is effectively
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infinite. If the Coulombic case, this means each charge in the system
|
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interacts with charges in an infinite array of periodic images of the
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simulation domain.
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</P>
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<P>Note that using a long-range solver requires use of a matching <A HREF = "pair.html">pair
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style</A> to perform consistent short-range pairwise
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calculations. This means that the name of the pair style contains a
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matching keyword to the name of the space style, as in this table:
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR ALIGN="center"><TD >Pair style </TD><TD > KSpace style </TD></TR>
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<TR ALIGN="center"><TD >long </TD><TD > ewald or pppm</TD></TR>
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<TR ALIGN="center"><TD >msm </TD><TD > msm</TD></TR>
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<TR ALIGN="center"><TD >disp </TD><TD > disp (for dispersion)</TD></TR>
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<TR ALIGN="center"><TD >tip4p </TD><TD > tip4p</TD></TR>
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<TR ALIGN="center"><TD >proxy </TD><TD > proxy
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</TD></TR></TABLE></DIV>
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<HR>
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<P>The <I>ewald</I> style performs a standard Ewald summation as described in
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any solid-state physics text.
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</P>
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<P>The <I>ewald/n</I> style augments <I>ewald</I> by adding long-range dispersion
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sum capabilities for 1/r^N potentials and is useful for simulation of
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interfaces <A HREF = "#Veld">(Veld)</A>. It also performs standard coulombic Ewald
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summations, but in a more efficient manner than the <I>ewald</I> style.
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The 1/r^N capability means that Lennard-Jones or Buckingham potentials
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can be used with <I>ewald/n</I> without a cutoff, i.e. they become full
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long-range potentials.
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<P>The <I>ewald/disp</I> style adds a long-range dispersion sum option for
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1/r^6 potentials and is useful for simulation of interfaces
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<A HREF = "#Veld">(Veld)</A>. It also performs standard Coulombic Ewald summations,
|
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but in a more efficient manner than the <I>ewald</I> style. The 1/r^6
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capability means that Lennard-Jones or Buckingham potentials can be
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used without a cutoff, i.e. they become full long-range potentials.
|
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</P>
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<P>Currently, only the <I>ewald/n</I> style can be used with non-orthogonal
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(triclinic symmetry) simulation boxes.
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</P>
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<P>This package implements 3 commands which can be used in a LAMMPS input
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script: pair_style lj/coul, pair_style buck/coul, and kspace_style
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ewald/n.
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</P>
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<P>The "kspace_style ewald/n" command is similar to standard Ewald for
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charges, but also enables the Lennard-Jones interaction, or any 1/r^N
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interaction to be of infinite extent, instead of being cutoff. LAMMPS
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pair potentials for long-range Coulombic interactions, such as
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lj/cut/coul/long can be used with ewald/n. The two new pair_style
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commands provide the modifications for the short-range LJ and
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Buckingham interactions that can also be used with ewald/n.
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</P>
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<P>Two other advantages of kspace_style ewald/n are that
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</P>
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<P>a) it can be used with non-orthogonal (triclinic symmetry) simulation
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boxes
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</P>
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<P>b) it can include long-range summations not just for Coulombic
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interactions (1/r), but also for dispersion interactions (1/r^6) and
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dipole interactions (1/r^3).
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</P>
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<P>Neither of these options is currently possible for other kspace styles
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such as PPPM and ewald.
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</P>
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<P>See the doc pages for these commands for details.
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</P>
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<P>The person who created these files is Pieter in' t Veld while at
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Sandia. He is now at BASF (pieter.intveld at basf.com). Contact him
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directly if you have questions.
|
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<P>The <I>ewald/disp</I> style can also be used with non-orthogonal (triclinic
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symmetry) simulation boxes. It is currently the only long-range
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solver that has this capability.
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</P>
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<HR>
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@ -131,24 +124,31 @@ adds a charge at the massless 4th site in each TIP4P water molecule.
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It should be used with <A HREF = "pair_style.html">pair styles</A> with a
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<I>long/tip4p</I> in their style name.
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</P>
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<P>The <I>pppm/proxy</I> style is a special variant for calculations
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in hybrid OpenMP/MPI parallel mode. It is functionally equivalent
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with <I>pppm</I>, but it its force computation is being executed
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as a single thread concurrently with a multi-threaded non-bonded
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calculation for a pair style with <I>pppm/omp</I> suffix. For calcuations
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across many multi-core nodes, this can have a performance benefit
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over performing the real and reciprocal space part separately,
|
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specifically when otherwise the time spent on the pair style
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would slightly less than in <I>pppm</I> without threading.
|
||||
<P>The <I>pppm/disp</I> and <I>pppm/disp/tip4p</I> styles add a long-range
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dispersion sum option for 1/r^6 potentials, similar to the
|
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<I>ewald/disp</I> style. The 1/r^6 capability means that Lennard-Jones or
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Buckingham potentials can be used without a cutoff, i.e. they become
|
||||
full long-range potentials.
|
||||
</P>
|
||||
<P>Note that the PPPM styles can be used with single-precision FFTs by
|
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using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your
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lo-level Makefile. This setting also changes some of the PPPM
|
||||
operations (e.g. mapping charge to mesh and interpolating electric
|
||||
fields to particles) to be performed in single precision. This option
|
||||
can speed-up long-range calulations, particularly in parallel or on
|
||||
GPUs. The use of the -DFFT_SINGLE flag is discussed in <A HREF = "Section_start.html#start_2_4">this
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||||
section</A> of the manual.
|
||||
<P>The <I>pppm/proxy</I> and <I>pppm/tip4p/proxy</I> styles are special variants
|
||||
for calculations in hybrid OpenMP/MPI parallel mode. They are
|
||||
functionally equivalent to <I>pppm</I> and <I>pppm/tip4p</I>, but the force
|
||||
computation is executed as a single thread concurrently with a
|
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multi-threaded non-bonded calculation for a pair style with <I>pppm/omp</I>
|
||||
suffix. For calcuations across many multi-core nodes, this can have a
|
||||
performance benefit over performing the real and reciprocal space part
|
||||
separately, specifically when otherwise the time spent on the pair
|
||||
style would slightly less than in <I>pppm</I> without threading.
|
||||
</P>
|
||||
<P>IMPORTANT NOTE: All of the PPPM styles can be used with
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||||
single-precision FFTs by using the compiler switch -DFFT_SINGLE for
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||||
the FFT_INC setting in your lo-level Makefile. This setting also
|
||||
changes some of the PPPM operations (e.g. mapping charge to mesh and
|
||||
interpolating electric fields to particles) to be performed in single
|
||||
precision. This option can speed-up long-range calulations,
|
||||
particularly in parallel or on GPUs. The use of the -DFFT_SINGLE flag
|
||||
is discussed in <A HREF = "Section_start.html#start_2_4">this section</A> of the
|
||||
manual.
|
||||
</P>
|
||||
<HR>
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||||
|
||||
|
|
@ -172,14 +172,6 @@ or comparison versus the Ewald method.
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|||
</P>
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||||
<HR>
|
||||
|
||||
<P>When a kspace style is used, a pair style that includes the
|
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short-range correction to the pairwise Coulombic or other 1/r^N forces
|
||||
must also be selected. For Coulombic interactions, these styles are
|
||||
ones that have a <I>coul/long</I> in their style name. For 1/r^6
|
||||
dispersion forces in a Lennard-Jones or Buckingham potential, see the
|
||||
<A HREF = "pair_lj_coul.html">pair_style lj/coul</A> or <A HREF = "pair_buck_coul.html">pair_style
|
||||
buck/coul</A> commands.
|
||||
</P>
|
||||
<P>The specified <I>accuracy</I> determines the relative RMS error in per-atom
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||||
forces calculated by the long-range solver. It is set as a
|
||||
dimensionless number, relative to the force that two unit point
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|
|
@ -237,22 +229,16 @@ more instructions on how to use the accelerated styles effectively.
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|||
</P>
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||||
<P><B>Restrictions:</B>
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||||
</P>
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||||
<P>All of the kspace styles are part of the KSPACE package. They are
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||||
only enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info. Note that
|
||||
the KSPACE package is installed by default.
|
||||
</P>
|
||||
<P>A simulation must be 3d and periodic in all dimensions to use an Ewald
|
||||
or PPPM solver. The only exception is if the slab option is set with
|
||||
<A HREF = "kspace_modify.html">kspace_modify</A>, in which case the xy dimensions
|
||||
must be periodic and the z dimension must be non-periodic.
|
||||
</P>
|
||||
<P>Kspace styles are part of the KSPACE package. They are only enabled
|
||||
if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>The <I>ewald/n</I> style is part of the USER-EWALDN package. It is only
|
||||
enabled if LAMMPS was built with that package. See the <A HREF = "Section_start.html#start_3">Making
|
||||
LAMMPS</A> section for more info.
|
||||
</P>
|
||||
<P>When using a long-range pairwise TIP4P potential, you must use kspace
|
||||
style <I>pppm/tip4p</I> and vice versa.
|
||||
</P>
|
||||
<P>The <I>msm</I> style is fairly new, and still lacks some important features
|
||||
and optimizations. The upper MSM levels (above the first level) are not
|
||||
parallelized, so this MSM implementation may not yet scale very well
|
||||
|
|
|
|||
|
|
@ -12,33 +12,39 @@ kspace_style command :h3
|
|||
|
||||
kspace_style style value :pre
|
||||
|
||||
style = {none} or {ewald} or {ewald/omp} or {ewald/n} or {pppm} or {pppm/cg} or {pppm/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {pppm/proxy} or {pppm/tip4p/proxy} :ulb,l
|
||||
style = {none} or {ewald} or {ewald/disp} or {ewald/omp} or {msm} or {pppm} or {pppm/cg} or {pppm/disp} or {pppm/tip4p} or {pppm/disp/tip4p} or {pppm/gpu} or {pppm/omp} or {pppm/cg/omp} or {pppm/tip4p/omp} or {pppm/proxy} or {pppm/tip4p/proxy} :ulb,l
|
||||
{none} value = none
|
||||
{ewald} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{ewald/disp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{ewald/omp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{ewald/n} value = accuracy
|
||||
{msm} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/cg} value = accuracy (smallq)
|
||||
accuracy = desired relative error in forces
|
||||
smallq = cutoff for charges to be considered (optional) (charge units)
|
||||
{pppm/disp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/tip4p} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/disp/tip4p} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/gpu} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/omp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/cg/omp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/tip4p/omp} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/proxy} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{pppm/tip4p/proxy} value = accuracy
|
||||
accuracy = desired relative error in forces
|
||||
{msm} value = accuracy
|
||||
accuracy = desired relative error in forces :pre
|
||||
:ule
|
||||
|
||||
[Examples:]
|
||||
|
|
@ -50,62 +56,44 @@ kspace_style none :pre
|
|||
|
||||
[Description:]
|
||||
|
||||
Define a K-space solver for LAMMPS to use each timestep to compute
|
||||
long-range Coulombic interactions or long-range 1/r^N interactions.
|
||||
Define a long-range solver for LAMMPS to use each timestep to compute
|
||||
long-range Coulombic interactions or long-range 1/r^6 interactions.
|
||||
Most of the long-range solvers perform their computation in K-space,
|
||||
hence the name of this command.
|
||||
|
||||
When such a solver is used in conjunction with an appropriate pair
|
||||
style, the cutoff for Coulombic or other 1/r^N interactions is
|
||||
effectively infinite; each charge in the system interacts with charges
|
||||
in an infinite array of periodic images of the simulation domain.
|
||||
style, the cutoff for Coulombic or 1/r^N interactions is effectively
|
||||
infinite. If the Coulombic case, this means each charge in the system
|
||||
interacts with charges in an infinite array of periodic images of the
|
||||
simulation domain.
|
||||
|
||||
Note that using a long-range solver requires use of a matching "pair
|
||||
style"_pair.html to perform consistent short-range pairwise
|
||||
calculations. This means that the name of the pair style contains a
|
||||
matching keyword to the name of the space style, as in this table:
|
||||
|
||||
Pair style : KSpace style
|
||||
long : ewald or pppm
|
||||
msm : msm
|
||||
disp : disp (for dispersion)
|
||||
tip4p : tip4p
|
||||
proxy : proxy :tb(s=:,ea=c)
|
||||
|
||||
:line
|
||||
|
||||
The {ewald} style performs a standard Ewald summation as described in
|
||||
any solid-state physics text.
|
||||
|
||||
The {ewald/n} style augments {ewald} by adding long-range dispersion
|
||||
sum capabilities for 1/r^N potentials and is useful for simulation of
|
||||
interfaces "(Veld)"_#Veld. It also performs standard coulombic Ewald
|
||||
summations, but in a more efficient manner than the {ewald} style.
|
||||
The 1/r^N capability means that Lennard-Jones or Buckingham potentials
|
||||
can be used with {ewald/n} without a cutoff, i.e. they become full
|
||||
long-range potentials.
|
||||
|
||||
Currently, only the {ewald/n} style can be used with non-orthogonal
|
||||
(triclinic symmetry) simulation boxes.
|
||||
|
||||
|
||||
|
||||
|
||||
This package implements 3 commands which can be used in a LAMMPS input
|
||||
script: pair_style lj/coul, pair_style buck/coul, and kspace_style
|
||||
ewald/n.
|
||||
|
||||
The "kspace_style ewald/n" command is similar to standard Ewald for
|
||||
charges, but also enables the Lennard-Jones interaction, or any 1/r^N
|
||||
interaction to be of infinite extent, instead of being cutoff. LAMMPS
|
||||
pair potentials for long-range Coulombic interactions, such as
|
||||
lj/cut/coul/long can be used with ewald/n. The two new pair_style
|
||||
commands provide the modifications for the short-range LJ and
|
||||
Buckingham interactions that can also be used with ewald/n.
|
||||
|
||||
Two other advantages of kspace_style ewald/n are that
|
||||
|
||||
a) it can be used with non-orthogonal (triclinic symmetry) simulation
|
||||
boxes
|
||||
|
||||
b) it can include long-range summations not just for Coulombic
|
||||
interactions (1/r), but also for dispersion interactions (1/r^6) and
|
||||
dipole interactions (1/r^3).
|
||||
|
||||
Neither of these options is currently possible for other kspace styles
|
||||
such as PPPM and ewald.
|
||||
|
||||
See the doc pages for these commands for details.
|
||||
|
||||
The person who created these files is Pieter in' t Veld while at
|
||||
Sandia. He is now at BASF (pieter.intveld at basf.com). Contact him
|
||||
directly if you have questions.
|
||||
The {ewald/disp} style adds a long-range dispersion sum option for
|
||||
1/r^6 potentials and is useful for simulation of interfaces
|
||||
"(Veld)"_#Veld. It also performs standard Coulombic Ewald summations,
|
||||
but in a more efficient manner than the {ewald} style. The 1/r^6
|
||||
capability means that Lennard-Jones or Buckingham potentials can be
|
||||
used without a cutoff, i.e. they become full long-range potentials.
|
||||
|
||||
The {ewald/disp} style can also be used with non-orthogonal (triclinic
|
||||
symmetry) simulation boxes. It is currently the only long-range
|
||||
solver that has this capability.
|
||||
|
||||
:line
|
||||
|
||||
|
|
@ -130,24 +118,31 @@ adds a charge at the massless 4th site in each TIP4P water molecule.
|
|||
It should be used with "pair styles"_pair_style.html with a
|
||||
{long/tip4p} in their style name.
|
||||
|
||||
The {pppm/proxy} style is a special variant for calculations
|
||||
in hybrid OpenMP/MPI parallel mode. It is functionally equivalent
|
||||
with {pppm}, but it its force computation is being executed
|
||||
as a single thread concurrently with a multi-threaded non-bonded
|
||||
calculation for a pair style with {pppm/omp} suffix. For calcuations
|
||||
across many multi-core nodes, this can have a performance benefit
|
||||
over performing the real and reciprocal space part separately,
|
||||
specifically when otherwise the time spent on the pair style
|
||||
would slightly less than in {pppm} without threading.
|
||||
The {pppm/disp} and {pppm/disp/tip4p} styles add a long-range
|
||||
dispersion sum option for 1/r^6 potentials, similar to the
|
||||
{ewald/disp} style. The 1/r^6 capability means that Lennard-Jones or
|
||||
Buckingham potentials can be used without a cutoff, i.e. they become
|
||||
full long-range potentials.
|
||||
|
||||
Note that the PPPM styles can be used with single-precision FFTs by
|
||||
using the compiler switch -DFFT_SINGLE for the FFT_INC setting in your
|
||||
lo-level Makefile. This setting also changes some of the PPPM
|
||||
operations (e.g. mapping charge to mesh and interpolating electric
|
||||
fields to particles) to be performed in single precision. This option
|
||||
can speed-up long-range calulations, particularly in parallel or on
|
||||
GPUs. The use of the -DFFT_SINGLE flag is discussed in "this
|
||||
section"_Section_start.html#start_2_4 of the manual.
|
||||
The {pppm/proxy} and {pppm/tip4p/proxy} styles are special variants
|
||||
for calculations in hybrid OpenMP/MPI parallel mode. They are
|
||||
functionally equivalent to {pppm} and {pppm/tip4p}, but the force
|
||||
computation is executed as a single thread concurrently with a
|
||||
multi-threaded non-bonded calculation for a pair style with {pppm/omp}
|
||||
suffix. For calcuations across many multi-core nodes, this can have a
|
||||
performance benefit over performing the real and reciprocal space part
|
||||
separately, specifically when otherwise the time spent on the pair
|
||||
style would slightly less than in {pppm} without threading.
|
||||
|
||||
IMPORTANT NOTE: All of the PPPM styles can be used with
|
||||
single-precision FFTs by using the compiler switch -DFFT_SINGLE for
|
||||
the FFT_INC setting in your lo-level Makefile. This setting also
|
||||
changes some of the PPPM operations (e.g. mapping charge to mesh and
|
||||
interpolating electric fields to particles) to be performed in single
|
||||
precision. This option can speed-up long-range calulations,
|
||||
particularly in parallel or on GPUs. The use of the -DFFT_SINGLE flag
|
||||
is discussed in "this section"_Section_start.html#start_2_4 of the
|
||||
manual.
|
||||
|
||||
:line
|
||||
|
||||
|
|
@ -171,14 +166,6 @@ or comparison versus the Ewald method.
|
|||
|
||||
:line
|
||||
|
||||
When a kspace style is used, a pair style that includes the
|
||||
short-range correction to the pairwise Coulombic or other 1/r^N forces
|
||||
must also be selected. For Coulombic interactions, these styles are
|
||||
ones that have a {coul/long} in their style name. For 1/r^6
|
||||
dispersion forces in a Lennard-Jones or Buckingham potential, see the
|
||||
"pair_style lj/coul"_pair_lj_coul.html or "pair_style
|
||||
buck/coul"_pair_buck_coul.html commands.
|
||||
|
||||
The specified {accuracy} determines the relative RMS error in per-atom
|
||||
forces calculated by the long-range solver. It is set as a
|
||||
dimensionless number, relative to the force that two unit point
|
||||
|
|
@ -236,22 +223,16 @@ more instructions on how to use the accelerated styles effectively.
|
|||
|
||||
[Restrictions:]
|
||||
|
||||
All of the kspace styles are part of the KSPACE package. They are
|
||||
only enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info. Note that
|
||||
the KSPACE package is installed by default.
|
||||
|
||||
A simulation must be 3d and periodic in all dimensions to use an Ewald
|
||||
or PPPM solver. The only exception is if the slab option is set with
|
||||
"kspace_modify"_kspace_modify.html, in which case the xy dimensions
|
||||
must be periodic and the z dimension must be non-periodic.
|
||||
|
||||
Kspace styles are part of the KSPACE package. They are only enabled
|
||||
if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
The {ewald/n} style is part of the USER-EWALDN package. It is only
|
||||
enabled if LAMMPS was built with that package. See the "Making
|
||||
LAMMPS"_Section_start.html#start_3 section for more info.
|
||||
|
||||
When using a long-range pairwise TIP4P potential, you must use kspace
|
||||
style {pppm/tip4p} and vice versa.
|
||||
|
||||
The {msm} style is fairly new, and still lacks some important features
|
||||
and optimizations. The upper MSM levels (above the first level) are not
|
||||
parallelized, so this MSM implementation may not yet scale very well
|
||||
|
|
|
|||
Loading…
Reference in New Issue