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@ -17,7 +17,7 @@
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</PRE>
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<UL><LI>one or more keyword/value pairs may be listed
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<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>diff</I> or <I>kmax/ewald</I> or <I>force/disp/real</I> or <I>force/disp/kspace</I> or <I>splittol</I>
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<LI>keyword = <I>mesh</I> or <I>order</I> or <I>order/disp</I> or <I>mix/disp</I> or <I>overlap</I> or <I>minorder</I> or <I>force</I> or <I>gewald</I> or <I>gewald/disp</I> or <I>slab</I> or (nozforce</I> or <I>compute</I> or <I>cutoff/adjust</I> or <I>fftbench</I> or <I>collective</I> or <I>diff</I> or <I>kmax/ewald</I> or <I>force/disp/real</I> or <I>force/disp/kspace</I> or <I>splittol</I>
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<PRE> <I>mesh</I> value = x y z
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x,y,z = grid size in each dimension for long-range Coulombics
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@ -27,6 +27,7 @@
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N = extent of Gaussian for PPPM or MSM mapping of charge to grid
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<I>order/disp</I> value = N
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N = extent of Gaussian for PPPM mapping of dispersion term to grid
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<I>mix/disp</I> value = <I>pair</I> or <I>geom</I> or <I>none</I>
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<I>overlap</I> = <I>yes</I> or <I>no</I> = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
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<I>minorder</I> value = M
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M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication
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@ -42,10 +43,10 @@
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<I>compute</I> value = <I>yes</I> or <I>no</I>
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<I>cutoff/adjust</I> value = <I>yes</I> or <I>no</I>
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<I>fftbench</I> value = <I>yes</I> or <I>no</I>
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<I>collective</I> value = <I>yes</I> or <I>no</I>
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<I>diff</I> value = <I>ad</I> or <I>ik</I> = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
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<I>kmax/ewald</I> value = kx ky kz
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kx,ky,kz = number of Ewald sum kspace vectors in each dimension
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<I>mix/disp</I> value = <I>pair</I> or <I>geom</I> or <I>none</I>
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<I>force/disp/real</I> value = accuracy (force units)
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<I>force/disp/kspace</I> value = accuracy (force units)
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<I>splittol</I> value = tol
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@ -210,6 +211,14 @@ this option is turned off, LAMMPS will not take the time at the end
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of a run to give FFT benchmark timings, and will finish a few seconds
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faster than it would if this option were on.
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</P>
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<P>The <I>collective</I> keyword applies only to PPPM. It is set to <I>no</I> by
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default, except on IBM BlueGene machines. If this option is set to
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<I>yes</I>, LAMMPS will use MPI collective operations to remap data for
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3d-FFT operations instead of the default point-to-point communication.
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This is faster on IBM BlueGene machines, and may also be faster on
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other machines if they have an efficient implementation of MPI
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collective operations and adequate hardware.
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</P>
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<P>The <I>diff</I> keyword specifies the differentiation scheme used by the
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PPPM method to compute forces on particles given electrostatic
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potentials on the PPPM mesh. The <I>ik</I> approach is the default for
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@ -231,16 +240,13 @@ always used for MSM.
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<P>IMPORTANT NOTE: Currently, not all PPPM styles support the <I>ad</I>
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option. Support for those PPPM variants will be added later.
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</P>
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<P>The <I>kmax/ewald</I> keyword sets the number of kspace vectors in
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each dimension for kspace style <I>ewald</I>. The three values must
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be positive integers, or else (0,0,0), which unsets the option.
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When this option is not
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set, the Ewald sum scheme chooses its own kspace vectors,
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consistent with the
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user-specified accuracy and pairwise cutoff. In any case,
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if kspace style <I>ewald</I> is invoked, the values used
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are printed to the screen and
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the log file at the start of the run.
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<P>The <I>kmax/ewald</I> keyword sets the number of kspace vectors in each
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dimension for kspace style <I>ewald</I>. The three values must be positive
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integers, or else (0,0,0), which unsets the option. When this option
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is not set, the Ewald sum scheme chooses its own kspace vectors,
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consistent with the user-specified accuracy and pairwise cutoff. In
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any case, if kspace style <I>ewald</I> is invoked, the values used are
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printed to the screen and the log file at the start of the run.
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</P>
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<P>With the <I>mix/disp</I> keyword one can select the mixing rule for the
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dispersion coefficients. With <I>pair</I>, the dispersion coefficients of
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@ -13,7 +13,7 @@ kspace_modify command :h3
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kspace_modify keyword value ... :pre
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one or more keyword/value pairs may be listed :ulb,l
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keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l
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keyword = {mesh} or {order} or {order/disp} or {mix/disp} or {overlap} or {minorder} or {force} or {gewald} or {gewald/disp} or {slab} or (nozforce} or {compute} or {cutoff/adjust} or {fftbench} or {collective} or {diff} or {kmax/ewald} or {force/disp/real} or {force/disp/kspace} or {splittol} :l
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{mesh} value = x y z
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x,y,z = grid size in each dimension for long-range Coulombics
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{mesh/disp} value = x y z
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@ -22,6 +22,7 @@ keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force
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N = extent of Gaussian for PPPM or MSM mapping of charge to grid
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{order/disp} value = N
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N = extent of Gaussian for PPPM mapping of dispersion term to grid
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{mix/disp} value = {pair} or {geom} or {none}
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{overlap} = {yes} or {no} = whether the grid stencil for PPPM is allowed to overlap into more than the nearest-neighbor processor
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{minorder} value = M
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M = min allowed extent of Gaussian when auto-adjusting to minimize grid communication
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@ -37,10 +38,10 @@ keyword = {mesh} or {order} or {order/disp} or {overlap} or {minorder} or {force
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{compute} value = {yes} or {no}
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{cutoff/adjust} value = {yes} or {no}
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{fftbench} value = {yes} or {no}
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{collective} value = {yes} or {no}
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{diff} value = {ad} or {ik} = 2 or 4 FFTs for PPPM in smoothed or non-smoothed mode
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{kmax/ewald} value = kx ky kz
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kx,ky,kz = number of Ewald sum kspace vectors in each dimension
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{mix/disp} value = {pair} or {geom} or {none}
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{force/disp/real} value = accuracy (force units)
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{force/disp/kspace} value = accuracy (force units)
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{splittol} value = tol
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@ -204,6 +205,14 @@ this option is turned off, LAMMPS will not take the time at the end
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of a run to give FFT benchmark timings, and will finish a few seconds
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faster than it would if this option were on.
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The {collective} keyword applies only to PPPM. It is set to {no} by
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default, except on IBM BlueGene machines. If this option is set to
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{yes}, LAMMPS will use MPI collective operations to remap data for
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3d-FFT operations instead of the default point-to-point communication.
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This is faster on IBM BlueGene machines, and may also be faster on
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other machines if they have an efficient implementation of MPI
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collective operations and adequate hardware.
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The {diff} keyword specifies the differentiation scheme used by the
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PPPM method to compute forces on particles given electrostatic
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potentials on the PPPM mesh. The {ik} approach is the default for
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@ -225,16 +234,13 @@ always used for MSM.
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IMPORTANT NOTE: Currently, not all PPPM styles support the {ad}
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option. Support for those PPPM variants will be added later.
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The {kmax/ewald} keyword sets the number of kspace vectors in
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each dimension for kspace style {ewald}. The three values must
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be positive integers, or else (0,0,0), which unsets the option.
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When this option is not
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set, the Ewald sum scheme chooses its own kspace vectors,
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consistent with the
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user-specified accuracy and pairwise cutoff. In any case,
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if kspace style {ewald} is invoked, the values used
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are printed to the screen and
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the log file at the start of the run.
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The {kmax/ewald} keyword sets the number of kspace vectors in each
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dimension for kspace style {ewald}. The three values must be positive
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integers, or else (0,0,0), which unsets the option. When this option
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is not set, the Ewald sum scheme chooses its own kspace vectors,
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consistent with the user-specified accuracy and pairwise cutoff. In
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any case, if kspace style {ewald} is invoked, the values used are
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printed to the screen and the log file at the start of the run.
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With the {mix/disp} keyword one can select the mixing rule for the
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dispersion coefficients. With {pair}, the dispersion coefficients of
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