forked from lijiext/lammps
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13811 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
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7eb82ad620
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@ -168,7 +168,7 @@ needed. For example:
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</P>
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<PRE>print "Volume = $v"
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print 'Volume = $v'
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if "$<I>steps</I> > 1000" then quit
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if "${steps} > 1000" then quit
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variable a string "red green blue &
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purple orange cyan"
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print """
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@ -462,8 +462,8 @@ KOKKOS, o = USER-OMP, t = OPT.
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<TR ALIGN="center"><TD ><A HREF = "compute_heat_flux.html">heat/flux</A></TD><TD ><A HREF = "compute_improper_local.html">improper/local</A></TD><TD ><A HREF = "compute_inertia_chunk.html">inertia/chunk</A></TD><TD ><A HREF = "compute_ke.html">ke</A></TD><TD ><A HREF = "compute_ke_atom.html">ke/atom</A></TD><TD ><A HREF = "compute_ke_rigid.html">ke/rigid</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_msd.html">msd</A></TD><TD ><A HREF = "compute_msd_chunk.html">msd/chunk</A></TD><TD ><A HREF = "compute_msd_nongauss.html">msd/nongauss</A></TD><TD ><A HREF = "compute_omega_chunk.html">omega/chunk</A></TD><TD ><A HREF = "compute_pair.html">pair</A></TD><TD ><A HREF = "compute_pair_local.html">pair/local</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_pe.html">pe (c)</A></TD><TD ><A HREF = "compute_pe_atom.html">pe/atom</A></TD><TD ><A HREF = "compute_plasticity_atom.html">plasticity/atom</A></TD><TD ><A HREF = "compute_pressure.html">pressure (c)</A></TD><TD ><A HREF = "compute_property_atom.html">property/atom</A></TD><TD ><A HREF = "compute_property_local.html">property/local</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna.html">sna/atom</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_sna.html">snad/atom</A></TD><TD ><A HREF = "compute_sna.html">snav/atom</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_property_chunk.html">property/chunk</A></TD><TD ><A HREF = "compute_rdf.html">rdf</A></TD><TD ><A HREF = "compute_reduce.html">reduce</A></TD><TD ><A HREF = "compute_reduce.html">reduce/region</A></TD><TD ><A HREF = "compute_slice.html">slice</A></TD><TD ><A HREF = "compute_sna_atom.html">sna/atom</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_sna_atom.html">snad/atom</A></TD><TD ><A HREF = "compute_sna_atom.html">snav/atom</A></TD><TD ><A HREF = "compute_stress_atom.html">stress/atom</A></TD><TD ><A HREF = "compute_temp.html">temp (c)</A></TD><TD ><A HREF = "compute_temp_asphere.html">temp/asphere</A></TD><TD ><A HREF = "compute_temp_com.html">temp/com</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_chunk.html">temp/chunk</A></TD><TD ><A HREF = "compute_temp_deform.html">temp/deform</A></TD><TD ><A HREF = "compute_temp_partial.html">temp/partial (c)</A></TD><TD ><A HREF = "compute_temp_profile.html">temp/profile</A></TD><TD ><A HREF = "compute_temp_ramp.html">temp/ramp</A></TD><TD ><A HREF = "compute_temp_region.html">temp/region</A></TD></TR>
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<TR ALIGN="center"><TD ><A HREF = "compute_temp_sphere.html">temp/sphere</A></TD><TD ><A HREF = "compute_ti.html">ti</A></TD><TD ><A HREF = "compute_torque_chunk.html">torque/chunk</A></TD><TD ><A HREF = "compute_vacf.html">vacf</A></TD><TD ><A HREF = "compute_vcm_chunk.html">vcm/chunk</A></TD><TD ><A HREF = "compute_voronoi_atom.html">voronoi/atom</A>
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</TD></TR></TABLE></DIV>
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@ -225,8 +225,8 @@ described above.
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have to do it once. For the csh or tcsh shells, add something like
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this to your ~/.cshrc file, one line for each of the two files:
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</P>
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<PRE>setenv PYTHONPATH $<I>PYTHONPATH</I>:/home/sjplimp/lammps/python
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setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src
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<PRE>setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python
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setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src
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</PRE>
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<P>If you use the python/install.py script, you need to invoke it every
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time you rebuild LAMMPS (as a shared library) or make changes to the
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@ -1138,11 +1138,11 @@ that use it.
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<P>For the csh or tcsh shells, you would add something like this to your
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~/.cshrc file:
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</P>
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<PRE>setenv LD_LIBRARY_PATH $<I>LD_LIBRARY_PATH</I>:/home/sjplimp/lammps/src
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<PRE>setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src
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</PRE>
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<H5><B>Calling the LAMMPS library:</B>
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</H5>
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<P>Either flavor of library (static or shared0 allows one or more LAMMPS
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<P>Either flavor of library (static or shared) allows one or more LAMMPS
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objects to be instantiated from the calling program.
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</P>
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<P>When used from a C++ program, all of LAMMPS is wrapped in a LAMMPS_NS
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@ -223,9 +223,9 @@ page</A>.
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<LI><A HREF = "compute_reduce.html">reduce</A> - combine per-atom quantities into a single global value
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<LI><A HREF = "compute_reduce.html">reduce/region</A> - same as compute reduce, within a region
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<LI><A HREF = "compute_slice.html">slice</A> - extract values from global vector or array
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<LI><A HREF = "compute_sna.html">sna/atom</A> - calculate bispectrum coefficients for each atom
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<LI><A HREF = "compute_sna.html">snad/atom</A> - derivative of bispectrum coefficients for each atom
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<LI><A HREF = "compute_sna.html">snav/atom</A> - virial contribution from bispectrum coefficients for each atom
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<LI><A HREF = "compute_sna_atom.html">sna/atom</A> - calculate bispectrum coefficients for each atom
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<LI><A HREF = "compute_sna_atom.html">snad/atom</A> - derivative of bispectrum coefficients for each atom
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<LI><A HREF = "compute_sna_atom.html">snav/atom</A> - virial contribution from bispectrum coefficients for each atom
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<LI><A HREF = "compute_stress_atom.html">stress/atom</A> - stress tensor for each atom
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<LI><A HREF = "compute_temp.html">temp</A> - temperature of group of atoms
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<LI><A HREF = "compute_temp_asphere.html">temp/asphere</A> - temperature of aspherical particles
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@ -93,11 +93,11 @@ as the following may be useful:
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velocity all create 600.0 8675309 mom yes rot yes dist gaussian
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fix NVE all nve
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fix TFIX all langevin 600.0 0.0 100 24601
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fix REST all restrain dihedral 2 1 3 8 0.0 5000.0 $<I>angle1</I> dihedral 3 1 2 9 0.0 5000.0 $<I>angle2</I>
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fix REST all restrain dihedral 2 1 3 8 0.0 5000.0 ${angle1} dihedral 3 1 2 9 0.0 5000.0 ${angle2}
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fix_modify REST energy yes
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run 10000
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fix TFIX all langevin 0.0 0.0 100 24601
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fix REST all restrain dihedral 2 1 3 8 5000.0 5000.0 $<I>angle1</I> dihedral 3 1 2 9 5000.0 5000.0 $<I>angle2</I>
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fix REST all restrain dihedral 2 1 3 8 5000.0 5000.0 ${angle1} dihedral 3 1 2 9 5000.0 5000.0 ${angle2}
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fix_modify REST energy yes
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run 10000
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# sanity check for convergence
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@ -196,10 +196,43 @@ interactions bewteen pairs of atoms that are also 1-2, 1-3, and 1-4
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neighbors in the molecular bond topology, as normally set by the
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<A HREF = "special_bonds.html">special_bonds</A> command. Different weights can be
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assigned to different pair hybrid sub-styles via the <A HREF = "pair_modify.html">pair_modify
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special</A> command. This allows multiple force fields
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to be used in a model of a hybrid system. See the
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<A HREF = "pair_modify.html">pair_modify</A> doc page for details.
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special</A> command. This allows multiple force fields
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to be used in a model of a hybrid system, however, there is no consistent
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approach to determine parameters automatically for the interactions
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between the two force fields, this is only recommended when particles
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described by the different force fields do not mix.
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</P>
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<P>Here is an example for mixing CHARMM and AMBER: The global <I>amber</I>
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setting sets the 1-4 interactions to non-zero scaling factors and
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then overrides them with 0.0 only for CHARMM:
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</P>
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<PRE>special_bonds amber
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pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0
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pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0
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</PRE>
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<P>The this input achieves the same effect:
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</P>
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<PRE>special_bonds 0.0 0.0 0.1
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pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0
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pair_modify pair lj/cut/coul/long special lj 0.0 0.0 0.5
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pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.83333333
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pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0
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</PRE>
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<P>Here is an example for mixing Tersoff with OPLS/AA based on
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a data file that defines bonds for all atoms where for the
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Tersoff part of the system the force constants for the bonded
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interactions have been set to 0. Note the global settings are
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effectively <I>lj/coul 0.0 0.0 0.5</I> as required for OPLS/AA:
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</P>
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<PRE>special_bonds lj/coul 1e-20 1e-20 0.5
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pair_hybrid tersoff lj/cut/coul/long 12.0
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pair_modify pair tersoff special lj/coul 1.0 1.0 1.0
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</PRE>
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<P>See the <A HREF = "pair_modify.html">pair_modify</A> doc page for details on
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the specific syntax, requirements and restrictions.
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</P>
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<HR>
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<P>The potential energy contribution to the overall system due to an
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individual sub-style can be accessed and output via the <A HREF = "compute_pair.html">compute
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pair</A> command.
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@ -17,14 +17,14 @@
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</PRE>
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<UL><LI>one or more keyword/value pairs may be listed
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<LI>keyword = <I>pair</I> or <I>special</I> or <I>shift</I> or <I>mix</I> or <I>table</I> or <I>table/disp</I> or <I>tabinner</I> or <I>tabinner/disp</I> or <I>tail</I> or <I>compute</I>
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<LI>keyword = <I>pair</I> or <I>shift</I> or <I>mix</I> or <I>table</I> or <I>table/disp</I> or <I>tabinner</I> or <I>tabinner/disp</I> or <I>tail</I> or <I>compute</I>
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<PRE> <I>pair</I> values = sub-style N special which w1 wt2 wt3
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<PRE> <I>pair</I> values = sub-style N <I>special</I> which wt1 wt2 wt3
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sub-style = sub-style of <A HREF = "pair_hybrid.html">pair hybrid</A>
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N = which instance of sub-style (only if sub-style is used multiple times)
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<I>special</I> values = flavor w1 w2 w3
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flavor = <I>lj/coul</I> or <I>lj</I> or <I>coul</I>
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w1,w2,w3 = weights from 0.0 to 1.0 inclusive
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<I>special</I> which wt1 wt2 wt3 = override <I>special_bonds</I> settings (optional)
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which = <I>lj/coul</I> or <I>lj</I> or <I>coul</I>
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w1,w2,w3 = 1-2, 1-3, and 1-4 weights from 0.0 to 1.0 inclusive
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<I>mix</I> value = <I>geometric</I> or <I>arithmetic</I> or <I>sixthpower</I>
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<I>shift</I> value = <I>yes</I> or <I>no</I>
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<I>table</I> value = N
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</UL>
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<P><B>Examples:</B>
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</P>
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<PRE>pair_modify shift yes mix geometric
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<P>pair_modify shift yes mix geometric
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pair_modify tail yes
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pair_modify table 12
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</PRE>
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pair_modify table 12
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pair_modify pair lj/cut compute no
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pair_modify pair lj/cut/coul/long 1 special lj/coul 0.0 0.0 0.0:pre
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</P>
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<P><B>Description:</B>
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</P>
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<P>Modify the parameters of the currently defined pair style. Not all
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used, and the pair style is <I>hybrid</I> or <I>hybrid/overlay</I>, then all the
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specified keywords will be applied to all sub-styles.
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</P>
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<P>If used, the <I>special</I> keyword must appear second in the list of
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keywords, and must follow the <I>pair</I> keyword. Like the <I>pair</I>
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keyword, it also can only be used with the <A HREF = "pair_hybrid.html">hybrid and
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hybrid/overlay</A> pair styles. Its parameters are
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similar to the <A HREF = "special_bonds.html">special_bonds</A> command, and it
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overrides the special_bond settings for the specified sub-style. More
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details are given below.
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<P>The <I>special</I> keyword can only be used in conjunction with the <I>pair</I>
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keyword and must directly follow it. It allows to override the
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<A HREF = "special_bonds.html">special_bonds</A> settings for the specified sub-style.
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More details are given below.
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</P>
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<P>The <I>mix</I> keyword affects pair coefficients for interactions between
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atoms of type I and J, when I != J and the coefficients are not
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@ -216,36 +215,28 @@ pair style be defined.
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<H5>Use of <I>special</I> keyword
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</H5>
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<P>The <I>special</I> keyword requires 4 values similar to those specified
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with the <A HREF = "special_bonds.html">special_bonds</A> command, <I>flavor</I> and
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w1,w2,w3. The <I>flavor</I> argument can be <I>lj</I> to change the
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Lennard-Jones settings, <I>coul</I> to change the Coulombic settings, or
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<I>lj/coul</I> to change both to the same set of 3 values. The w1,w2,w3
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<P>The <I>special</I> keyword allows to override the 1-2, 1-3, and 1-4
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exclusion settings for individual sub-styles of a
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<A HREF = "pair_hybrid.html">hybrid pair style</A>. It requires 4 arguments similar
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to the <A HREF = "special_bonds.html">special_bonds</A> command, <I>which</I> and
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wt1,wt2,wt3. The <I>which</I> argument can be <I>lj</I> to change the
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Lennard-Jones settings, <I>coul</I> to change the Coulombic settings,
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or <I>lj/coul</I> to change both to the same set of 3 values. The wt1,wt2,wt3
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values are numeric weights from 0.0 to 1.0 inclusive, for the 1-2,
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1-3, and 1-4 bond topology neighbors. For example, these commands
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</P>
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<PRE>special_bonds lj/coul 0.0 0.0 0.1
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pair_hybrid lj/charmm/coul/long 8.0 10.0 lj/cut/coul/long 10.0
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pair_modify pair lj/charmm/coul/long special lj/coul 0.0 0.0 0.0
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pair_modify pair lj/cut/coul/long special lj 0.0 0.0 0.5
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pair_modify pair lj/cut/coul/long special coul 0.0 0.0 0.8333
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</PRE>
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<P>show how to use both the CHARMM and AMBER force fields in a single
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simulation. The first pair modify command sets the special bonds to
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CHARMM values (all 0.0). The last 2 pair modify commands set the
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standard AMBER values for LJ and Coulombic weights.
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1-3, and 1-4 bond topology neighbors, respectively. The <I>special</I>
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keyword can only be used in conjunction with the <I>pair</I> keyword
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and has to directly follow it.
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</P>
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<P>IMPORTANT NOTE: The global settings specified by the
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<A HREF = "special_bonds.html">special_bonds</A> command affect the construction of
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neighbor lists. Weights of 0.0 (for 1-2, 1-3, or 1-4 neighbors)
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exclude those pairs from the neighbor list entirely. Weights of 1.0
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store the neighbor with no weighting applied. The format of the
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neighbor list cannot be changed by setting a sub-style weight to a
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non-zero or non-one value. Thus an error is generated if the new
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sub-style value is not 0.0 (or 1.0) when the global setting is 0.0 (or
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1.0). Note that as in the example above, the global factor can simply
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be set a value other than 0.0 or 1.0, then overridden by any of the
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sub-styles with a value that is 0.0 or 1.0.
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store the neighbor with no weighting applied. Thus only global values
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different from exactly 0.0 or 1.0 can be overridden and an error
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is generated if the requested setting is not compatible with the
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global setting. Substituting 1.0e-10 for 0.0 and 0.9999999999 for
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1.0 is usually a sufficient workaround in this case without causing
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a significant error.
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</P>
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<HR>
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@ -64,7 +64,7 @@ def loop(lmpptr,N,cut0):
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<PRE> for i in range(N):
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cut = cut0 + i*0.1
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lmp.set_variable("cut",cut) # set a variable in LAMMPS
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lmp.command("pair_style lj/cut $<I>cut</I>") # LAMMPS commands
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lmp.command("pair_style lj/cut ${cut}") # LAMMPS commands
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lmp.command("pair_coeff * * 1.0 1.0")
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lmp.command("run 100")
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"""
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@ -332,7 +332,7 @@ which loads and runs the following function from examples/python/funcs.py:
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cut = cut0 + i*0.1
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</PRE>
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<PRE> lmp.set_variable("cut",cut) # set a variable in LAMMPS
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lmp.command("pair_style lj/cut $<I>cut</I>") # LAMMPS command
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lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
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#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
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</PRE>
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<PRE> lmp.command("pair_coeff * * 1.0 1.0") # ditto
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