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fix gcmc updates from Aidan, trimming of output for replica commands

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This commit is contained in:
Steve Plimpton
2017-04-11 08:35:09 -06:00
parent 76fd936972
commit 49dd9449b8
21 changed files with 363 additions and 234 deletions
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3
doc/src/Section_start.txt
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@ -455,8 +455,7 @@ and related PPPM operations are somewhat insensitive to floating point
truncation errors and thus do not always need to be performed in
double precision. Using the -DFFT_SINGLE setting trades off a little
accuracy for reduced memory use and parallel communication costs for
transposing 3d FFT data. Note that single precision FFTs have only
been tested with the FFTW3, FFTW2, MKL, and KISS FFT options.
transposing 3d FFT data.
Step 7 :h6

9
doc/src/pair_buck.txt
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@ -75,7 +75,7 @@ Lennard-Jones 12/6) given by
:c,image(Eqs/pair_buck.jpg)
where rho is an ionic-pair dependent length parameter, and Rc is the
cutoff on both terms.
cutoff on both terms.
The styles with {coul/cut} or {coul/long} or {coul/msm} add a
Coulombic term as described for the "lj/cut"_pair_lj.html pair styles.
@ -120,6 +120,9 @@ cutoff (distance units)
cutoff2 (distance units) :ul
The second coefficient, rho, must be greater than zero.
The coefficients A, rho, and C can be written as analytical expressions
of epsilon and sigma, in analogy to the Lennard-Jones potential
"(Khrapak)"_#Khrapak.
The latter 2 coefficients are optional. If not specified, the global
A,C and Coulombic cutoffs are used. If only one cutoff is specified,
@ -127,7 +130,6 @@ it is used as the cutoff for both A,C and Coulombic interactions for
this type pair. If both coefficients are specified, they are used as
the A,C and Coulombic cutoffs for this type pair. You cannot specify
2 cutoffs for style {buck}, since it has no Coulombic terms.
For {buck/coul/long} only the LJ cutoff can be specified since a
Coulombic cutoff cannot be specified for an individual I,J type pair.
All type pairs use the same global Coulombic cutoff specified in the
@ -194,3 +196,6 @@ only enabled if LAMMPS was built with that package. See the
"pair_coeff"_pair_coeff.html, "pair_style born"_pair_born.html
[Default:] none
:link(Khrapak)
[(Khrapak)] Khrapak, Chaudhuri, and Morfill, J Chem Phys, 134, 054120 (2011).