add restartinfo=0 to manbody file it was missing from
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@ -77,7 +77,7 @@ See the "pair_coeff"_pair_coeff.html doc page for alternate ways
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to specify the path for the potential files.
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to specify the path for the potential files.
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As an example, the potentials/library.meam file has generic MEAM
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As an example, the potentials/library.meam file has generic MEAM
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settings for a variety of elements. The potentials/sic.meam file has
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settings for a variety of elements. The potentials/SiC.meam file has
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specific parameter settings for a Si and C alloy system. If your
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specific parameter settings for a Si and C alloy system. If your
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LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si,
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LAMMPS simulation has 4 atoms types and you want the 1st 3 to be Si,
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and the 4th to be C, you would use the following pair_coeff command:
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and the 4th to be C, you would use the following pair_coeff command:
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@ -105,6 +105,15 @@ This can be used when a {meam} potential is used as part of the
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{hybrid} pair style. The NULL values are placeholders for atom types
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{hybrid} pair style. The NULL values are placeholders for atom types
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that will be used with other potentials.
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that will be used with other potentials.
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NOTE: If the 2nd filename is NULL, the element names between the two
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filenames can appear in any order, e.g. "Si C" or "C Si" in the
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example above. However, if the 2nd filename is not NULL (as in the
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example above), it contains settings that are Fortran-indexed for the
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elements that preceed it. Thus you need to insure you list the
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elements between the filenames in an order consistent with how the
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values in the 2nd filename are indexed. See details below on the
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syntax for settings in the 2nd file.
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The MEAM library file provided with LAMMPS has the name
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The MEAM library file provided with LAMMPS has the name
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potentials/library.meam. It is the "meamf" file used by other MD
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potentials/library.meam. It is the "meamf" file used by other MD
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codes. Aside from blank and comment lines (start with #) which can
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codes. Aside from blank and comment lines (start with #) which can
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@ -170,8 +179,9 @@ selected starting from 1. Thus for the example given below
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pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre
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pair_coeff * * library.meam Si C sic.meam Si Si Si C :pre
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an index of 1 would refer to Si and an index of 2 to C. The recognized
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an index of 1 would refer to Si and an index of 2 to C.
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keywords for the parameter file are as follows:
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The recognized keywords for the parameter file are as follows:
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Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
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Ec, alpha, rho0, delta, lattce, attrac, repuls, nn2, Cmin, Cmax, rc, delr,
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augt1, gsmooth_factor, re
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augt1, gsmooth_factor, re
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@ -52,6 +52,7 @@ using namespace MathSpecial;
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PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
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PairAIREBO::PairAIREBO(LAMMPS *lmp) : Pair(lmp)
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{
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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one_coeff = 1;
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ghostneigh = 1;
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ghostneigh = 1;
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ljflag = torflag = 1;
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ljflag = torflag = 1;
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@ -61,6 +61,7 @@ using namespace LAMMPS_NS;
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PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
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PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
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{
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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one_coeff = 1;
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manybody_flag = 1;
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manybody_flag = 1;
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ghostneigh = 1;
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ghostneigh = 1;
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@ -44,8 +44,10 @@ using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp) {
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PairLCBOP::PairLCBOP(LAMMPS *lmp) : Pair(lmp)
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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one_coeff = 1;
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manybody_flag = 1;
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manybody_flag = 1;
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ghostneigh = 1;
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ghostneigh = 1;
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@ -44,6 +44,7 @@ using namespace LAMMPS_NS;
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PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
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PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
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{
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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one_coeff = 1;
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manybody_flag = 1;
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manybody_flag = 1;
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@ -43,6 +43,7 @@ using namespace MathConst;
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PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
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PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
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{
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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one_coeff = 1;
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nelements = 0;
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nelements = 0;
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@ -43,6 +43,7 @@ using namespace LAMMPS_NS;
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PairKolmogorovCrespiZ::PairKolmogorovCrespiZ(LAMMPS *lmp) : Pair(lmp)
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PairKolmogorovCrespiZ::PairKolmogorovCrespiZ(LAMMPS *lmp) : Pair(lmp)
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{
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{
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writedata = 1;
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writedata = 1;
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restartinfo = 0;
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// initialize element to parameter maps
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// initialize element to parameter maps
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nelements = 0;
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nelements = 0;
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@ -54,6 +54,7 @@ typedef struct { double x,y,z; } dbl3_t;
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PairList::PairList(LAMMPS *lmp) : Pair(lmp)
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PairList::PairList(LAMMPS *lmp) : Pair(lmp)
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{
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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respa_enable = 0;
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respa_enable = 0;
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cut_global = 0.0;
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cut_global = 0.0;
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style = NULL;
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style = NULL;
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@ -55,6 +55,7 @@ using namespace LAMMPS_NS;
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PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
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PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
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{
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{
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single_enable = 0;
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single_enable = 0;
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restartinfo = 0;
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one_coeff = 1;
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one_coeff = 1;
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manybody_flag = 1;
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manybody_flag = 1;
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