add restartinfo=0 to manbody file it was missing from

This commit is contained in:
Steven J. Plimpton 2018-03-06 12:45:40 -07:00
parent 3e535633e6
commit 070e85b44b
9 changed files with 23 additions and 4 deletions

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@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways
to specify the path for the potential files.
As an example, the potentials/library.meam file has generic MEAM
settings for a variety of elements. The potentials/sic.meam file has
settings for a variety of elements. The potentials/SiC.meam file has
specific parameter settings for a Si and C alloy system. If your
LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si,
and the 4th to be C, you would use the following pair_coeff command:
@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the
{hybrid} pair style. The NULL values are placeholders for atom types
that will be used with other potentials.
NOTE: If the 2nd filename is NULL, the element names between the two
filenames can appear in any order, e.g. "Si C" or "C Si" in the
example above. However, if the 2nd filename is not NULL (as in the
example above), it contains settings that are Fortran-indexed for the
elements that preceed it. Thus you need to insure you list the
elements between the filenames in an order consistent with how the
values in the 2nd filename are indexed. See details below on the
syntax for settings in the 2nd file.
The MEAM library file provided with LAMMPS has the name
potentials/library.meam. It is the "meamf" file used by other MD
codes. Aside from blank and comment lines (start with #) which can
@ -170,8 +179,9 @@ selected starting from 1. Thus for the example given below
pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre
an index of 1 would refer to Si and an index of 2 to C. The recognized
keywords for the parameter file are as follows:
an index of 1 would refer to Si and an index of 2 to C.
The recognized keywords for the parameter file are as follows:
Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
augt1, gsmooth_factor, re

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@ -52,6 +52,7 @@ using namespace MathSpecial;
PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
ghostneigh = 1;
ljflag = torflag = 1;

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@ -61,6 +61,7 @@ using namespace LAMMPS_NS;
PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
manybody_flag = 1;
ghostneigh = 1;

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@ -44,8 +44,10 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) {
PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
manybody_flag = 1;
ghostneigh = 1;

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@ -44,6 +44,7 @@ using namespace LAMMPS_NS;
PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
manybody_flag = 1;

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@ -43,6 +43,7 @@ using namespace MathConst;
PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
nelements = 0;

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@ -43,6 +43,7 @@ using namespace LAMMPS_NS;
PairKolmogorovCrespiZ::PairKolmogorovCrespiZ(LAMMPS *lmp) : Pair(lmp)
{
writedata = 1;
restartinfo = 0;
// initialize element to parameter maps
nelements = 0;

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@ -54,6 +54,7 @@ typedef struct { double x,y,z; } dbl3_t;
PairList::PairList(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
respa_enable = 0;
cut_global = 0.0;
style = NULL;

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@ -55,6 +55,7 @@ using namespace LAMMPS_NS;
PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
restartinfo = 0;
one_coeff = 1;
manybody_flag = 1;