From 070e85b44b80b3724eb1197fa503e89645f11bb9 Mon Sep 17 00:00:00 2001
From: "Steven J. Plimpton" <sjplimp@singsing.sandia.gov>
Date: Tue, 6 Mar 2018 12:45:40 -0700
Subject: [PATCH] add restartinfo=0 to manbody file it was missing from
---
doc/src/pair_meam.txt | 16 +++++++++++++---
src/MANYBODY/pair_airebo.cpp | 1 +
src/MANYBODY/pair_bop.cpp | 1 +
src/MANYBODY/pair_lcbop.cpp | 4 +++-
src/MANYBODY/pair_nb3b_harmonic.cpp | 1 +
src/MANYBODY/pair_polymorphic.cpp | 1 +
src/USER-MISC/pair_kolmogorov_crespi_z.cpp | 1 +
src/USER-MISC/pair_list.cpp | 1 +
src/USER-MISC/pair_tersoff_table.cpp | 1 +
9 files changed, 23 insertions(+), 4 deletions(-)
diff --git a/doc/src/pair_meam.txt b/doc/src/pair_meam.txt
index a25f96021f..c7449428bd 100644
--- a/doc/src/pair_meam.txt
+++ b/doc/src/pair_meam.txt
@@ -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
diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp
index b363ad1472..5a56b0cd59 100644
--- a/src/MANYBODY/pair_airebo.cpp
+++ b/src/MANYBODY/pair_airebo.cpp
@@ -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;
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index 219acc50af..a934d5a1e8 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -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;
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index fde0342dcc..414f2adb74 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -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;
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index 231119fe24..d1d5880839 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -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;
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index 2429dd0638..02075ed5b4 100644
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -43,6 +43,7 @@ using namespace MathConst;
PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
{
single_enable = 0;
+ restartinfo = 0;
one_coeff = 1;
nelements = 0;
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index c03aee6362..dc1f56a318 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -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;
diff --git a/src/USER-MISC/pair_list.cpp b/src/USER-MISC/pair_list.cpp
index 458c228d58..6bb71d05c8 100644
--- a/src/USER-MISC/pair_list.cpp
+++ b/src/USER-MISC/pair_list.cpp
@@ -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;
diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp
index 0afb963402..1c96b3d002 100644
--- a/src/USER-MISC/pair_tersoff_table.cpp
+++ b/src/USER-MISC/pair_tersoff_table.cpp
@@ -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;
--
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