Loading doc/src/Errors_warnings.rst +6 −0 Original line number Diff line number Diff line Loading @@ -195,6 +195,12 @@ Doc page with :doc:`ERROR messages <Errors_messages>` *Fix SRD walls overlap but fix srd overlap not set* You likely want to set this in your input script. * Fix bond/create is used multiple times or with fix bond/break - may not work as expected* When using fix bond/create multiple times or in combination with fix bond/break, the individual fix instances do not share information about changes they made at the same time step and thus it may result in unexpected behavior. *Fix bond/swap will ignore defined angles* See the doc page for fix bond/swap for more info on this restriction. Loading doc/src/Examples.rst +2 −0 Original line number Diff line number Diff line Loading @@ -133,6 +133,8 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | reax | RDX and TATB models using the ReaxFF | +-------------+------------------------------------------------------------------+ | rerun | use of rerun and read\_dump commands | +-------------+------------------------------------------------------------------+ | rigid | rigid bodies modeled as independent or coupled | +-------------+------------------------------------------------------------------+ | shear | sideways shear applied to 2d solid, with and without a void | Loading doc/txt/Errors_warnings.txt +7 −0 Original line number Diff line number Diff line Loading @@ -239,6 +239,13 @@ will be truncated to attempt to prevent the bond from blowing up. :dd You likely want to set this in your input script. :dd { Fix bond/create is used multiple times or with fix bond/break - may not work as expected} :dt When using fix bond/create multiple times or in combination with fix bond/break, the individual fix instances do not share information about changes they made at the same time step and thus it may result in unexpected behavior. :dd {Fix bond/swap will ignore defined angles} :dt See the doc page for fix bond/swap for more info on this Loading doc/txt/Examples.txt +1 −0 Original line number Diff line number Diff line Loading @@ -94,6 +94,7 @@ python: using embedded Python in a LAMMPS input script qeq: use of the QEQ package for charge equilibration rdf-adf: computing radial and angle distribution functions for water reax: RDX and TATB models using the ReaxFF rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void snap: NVE dynamics for BCC tantalum crystal using SNAP potential Loading examples/README +1 −0 Original line number Diff line number Diff line Loading @@ -101,6 +101,7 @@ prd: parallel replica dynamics of vacancy diffusion in bulk Si python: use of PYTHON package to invoke Python code from input script qeq: use of QEQ package for charge equilibration reax: RDX and TATB and several other models using ReaxFF rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void snap: examples for using several bundled SNAP potentials Loading Loading
doc/src/Errors_warnings.rst +6 −0 Original line number Diff line number Diff line Loading @@ -195,6 +195,12 @@ Doc page with :doc:`ERROR messages <Errors_messages>` *Fix SRD walls overlap but fix srd overlap not set* You likely want to set this in your input script. * Fix bond/create is used multiple times or with fix bond/break - may not work as expected* When using fix bond/create multiple times or in combination with fix bond/break, the individual fix instances do not share information about changes they made at the same time step and thus it may result in unexpected behavior. *Fix bond/swap will ignore defined angles* See the doc page for fix bond/swap for more info on this restriction. Loading
doc/src/Examples.rst +2 −0 Original line number Diff line number Diff line Loading @@ -133,6 +133,8 @@ Lowercase directories +-------------+------------------------------------------------------------------+ | reax | RDX and TATB models using the ReaxFF | +-------------+------------------------------------------------------------------+ | rerun | use of rerun and read\_dump commands | +-------------+------------------------------------------------------------------+ | rigid | rigid bodies modeled as independent or coupled | +-------------+------------------------------------------------------------------+ | shear | sideways shear applied to 2d solid, with and without a void | Loading
doc/txt/Errors_warnings.txt +7 −0 Original line number Diff line number Diff line Loading @@ -239,6 +239,13 @@ will be truncated to attempt to prevent the bond from blowing up. :dd You likely want to set this in your input script. :dd { Fix bond/create is used multiple times or with fix bond/break - may not work as expected} :dt When using fix bond/create multiple times or in combination with fix bond/break, the individual fix instances do not share information about changes they made at the same time step and thus it may result in unexpected behavior. :dd {Fix bond/swap will ignore defined angles} :dt See the doc page for fix bond/swap for more info on this Loading
doc/txt/Examples.txt +1 −0 Original line number Diff line number Diff line Loading @@ -94,6 +94,7 @@ python: using embedded Python in a LAMMPS input script qeq: use of the QEQ package for charge equilibration rdf-adf: computing radial and angle distribution functions for water reax: RDX and TATB models using the ReaxFF rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void snap: NVE dynamics for BCC tantalum crystal using SNAP potential Loading
examples/README +1 −0 Original line number Diff line number Diff line Loading @@ -101,6 +101,7 @@ prd: parallel replica dynamics of vacancy diffusion in bulk Si python: use of PYTHON package to invoke Python code from input script qeq: use of QEQ package for charge equilibration reax: RDX and TATB and several other models using ReaxFF rerun: use of rerun and read_dump commands rigid: rigid bodies modeled as independent or coupled shear: sideways shear applied to 2d solid, with and without a void snap: examples for using several bundled SNAP potentials Loading
