add fix mscg command, example, lib
This commit is contained in:
Steve Plimpton
@ -1,7 +1,7 @@
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<!-- HTML_ONLY -->
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<!-- HTML_ONLY -->
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<HEAD>
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<HEAD>
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<TITLE>LAMMPS Users Manual</TITLE>
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<TITLE>LAMMPS Users Manual</TITLE>
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<META NAME="docnumber" CONTENT="6 Jan 2017 version">
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<META NAME="docnumber" CONTENT="9 Jan 2017 version">
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<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
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<META NAME="author" CONTENT="http://lammps.sandia.gov - Sandia National Laboratories">
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<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
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<META NAME="copyright" CONTENT="Copyright (2003) Sandia Corporation. This software and manual is distributed under the GNU General Public License.">
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</HEAD>
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</HEAD>
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@ -21,7 +21,7 @@
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<H1></H1>
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<H1></H1>
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LAMMPS Documentation :c,h3
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LAMMPS Documentation :c,h3
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6 Jan 2017 version :c,h4
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9 Jan 2017 version :c,h4
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Version info: :h4
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Version info: :h4
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@ -583,6 +583,7 @@ USER-INTEL, k = KOKKOS, o = USER-OMP, t = OPT.
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"lineforce"_fix_lineforce.html,
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"lineforce"_fix_lineforce.html,
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"momentum (k)"_fix_momentum.html,
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"momentum (k)"_fix_momentum.html,
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"move"_fix_move.html,
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"move"_fix_move.html,
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"mscg"_fix_mscg.html,
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"msst"_fix_msst.html,
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"msst"_fix_msst.html,
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"neb"_fix_neb.html,
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"neb"_fix_neb.html,
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"nph (ko)"_fix_nh.html,
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"nph (ko)"_fix_nh.html,
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@ -918,7 +919,7 @@ KOKKOS, o = USER-OMP, t = OPT.
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"dpd (go)"_pair_dpd.html,
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"dpd (go)"_pair_dpd.html,
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"dpd/tstat (go)"_pair_dpd.html,
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"dpd/tstat (go)"_pair_dpd.html,
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"dsmc"_pair_dsmc.html,
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"dsmc"_pair_dsmc.html,
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"eam (gkot)"_pair_eam.html,
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"eam (gkiot)"_pair_eam.html,
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"eam/alloy (gkot)"_pair_eam.html,
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"eam/alloy (gkot)"_pair_eam.html,
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"eam/fs (gkot)"_pair_eam.html,
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"eam/fs (gkot)"_pair_eam.html,
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"eim (o)"_pair_eim.html,
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"eim (o)"_pair_eim.html,
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@ -29,7 +29,7 @@ Bond Styles: fene, harmonic :l
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Dihedral Styles: charmm, harmonic, opls :l
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Dihedral Styles: charmm, harmonic, opls :l
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Fixes: nve, npt, nvt, nvt/sllod :l
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Fixes: nve, npt, nvt, nvt/sllod :l
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Improper Styles: cvff, harmonic :l
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Improper Styles: cvff, harmonic :l
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Pair Styles: buck/coul/cut, buck/coul/long, buck, gayberne,
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Pair Styles: buck/coul/cut, buck/coul/long, buck, eam, gayberne,
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charmm/coul/long, lj/cut, lj/cut/coul/long, sw, tersoff :l
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charmm/coul/long, lj/cut, lj/cut/coul/long, sw, tersoff :l
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K-Space Styles: pppm :l
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K-Space Styles: pppm :l
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:ule
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:ule
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130
doc/src/fix_mscg.txt
Normal file
130
doc/src/fix_mscg.txt
Normal file
@ -0,0 +1,130 @@
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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fix mscg command :h3
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[Syntax:]
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fix ID group-ID mscg N keyword args ... :pre
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ID, group-ID are documented in "fix"_fix.html command :ulb,l
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mscg = style name of this fix command :l
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N = envoke this fix every this many timesteps :l
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zero or more keyword/value pairs may be appended :l
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keyword = {range} or {name} or {max} :l
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{range} arg = {on} or {off}
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{on} = range finding functionality is performed
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{off} = force matching functionality is performed
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{name} args = name1 ... nameN
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name1,...,nameN = string names for each atom type (1-Ntype)
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{max} args = maxb maxa maxd
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maxb,maxa,maxd = maximum bonds/angles/dihedrals per atom :pre
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:ule
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[Examples:]
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fix 1 all mscg 1
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fix 1 all mscg 1 range name A B
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fix 1 all mscg 1 max 4 8 20 :pre
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[Description:]
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This fix applies the Multi-Scale Coarse-Graining (MSCG) method to
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snapshots from a dump file to generate potentials for coarse-grained
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simulations from all-atom simulations, using a force-matching
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technique ("Izvekov"_#Izvekov, "Noid"_#Noid).
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It makes use of the MS-CG library, written and maintained by Greg
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Voth's group at the University of Chicago, which is freely available
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on their "MS-CG GitHub
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site"_https://github.com/uchicago-voth/MSCG-release. See instructions
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on obtaining and installing the MS-CG library in the src/MSCG/README
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file, which must be done before you build LAMMPS with this fix command
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and use the command in a LAMMPS input script.
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An example script using this fix is provided the examples/mscg
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directory.
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The general workflow for using LAMMPS in conjunction with the MS-CG
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library to create a coarse-grained model and run coarse-grained
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simulations is as follows:
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Perform all-atom simulations on the system to be coarse grained.
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Generate a trajectory mapped to the coarse-grained model.
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Create input files for the MS-CG library.
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Run the range finder functionality of the MS-CG library.
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Run the force matching functionality of the MS-CG library.
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Check the results of the force matching.
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Run coarse-grained simulations using the new coarse-grained potentials. :ol
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This fix can perform the range finding and force matching steps 4 and
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5 of the above workflow when used in conjunction with the
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"rerun"_rerun.html command. It does not perform steps 1-3 and 6-7.
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Step 2 can be performed using a Python script (what is the name?)
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provided with the MS-CG library which defines the coarse-grained model
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and converts a standard LAMMPS dump file for an all-atom simulation
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(step 1) into a LAMMPS dump file which has the positions of and forces
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on the coarse-grained beads.
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In step 3, an input file named "control.in" is needed by the MS-CG
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library which sets parameters for the range finding and force matching
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functionalities. See the examples/mscg/control.in file as an example.
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And see the documentation provided with the MS-CG library for more
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info on this file.
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When this fix is used to perform steps 4 and 5, the MS-CG library also
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produces additional output files. The range finder functionality
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(step 4) outputs files defining pair and bonded interaction ranges.
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The force matching functionality (step 5) outputs tabulated force
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files for every interaction in the system. Other diagnostic files can
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also be output depending on the paramters in the MS-CG library input
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script. Again, see the documentation provided with the MS-CG library
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for more info.
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:line
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The {range} keyword specifies which MS-CG library functionality should
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be invoked. If {on}, the step 4 range finder functionality is invoked.
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{off}, the step 5 force matching functionality is invoked.
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If the {name} keyword is used, string names are defined to associate
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with the integer atom types in LAMMPS. {Ntype} names must be
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provided, one for each atom type (1-Ntype).
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The {max} keyword specifies the maximum number of bonds, angles, and
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dihedrals a bead can have in the coarse-grained model.
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[Restrictions:]
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This fix is part of the MSCG package. It is only enabled if LAMMPS was
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built with that package. See the "Making
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LAMMPS"_Section_start.html#start_3 section for more info.
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The MS-CG library uses C++11, which may not be supported by older
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compilers. The MS-CG library also has some additional numeric library
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dependencies, which are describd in its documentation.
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Currently, the MS-CG library is not setup to run in parallel with MPI,
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so this fix can only be used in a serial LAMMPS build and run
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on a single processor.
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[Related commands:] none
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[Default:]
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The default keyword settings are range off, max 4 12 36.
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:line
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:link(Izvekov)
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[(Izvekov)] Izvekov, Voth, J Chem Phys 123, 134105 (2005).
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:link(Noid)
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[(Noid)] Noid, Chu, Ayton, Krishna, Izvekov, Voth, Das, Andersen, J
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Chem Phys 128, 134105 (2008).
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@ -68,6 +68,7 @@ Fixes :h1
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fix_meso_stationary
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fix_meso_stationary
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fix_momentum
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fix_momentum
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fix_move
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fix_move
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fix_mscg
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fix_msst
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fix_msst
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fix_neb
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fix_neb
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fix_nh
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fix_nh
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@ -192,6 +192,7 @@ fix_meso.html
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fix_meso_stationary.html
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fix_meso_stationary.html
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fix_momentum.html
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fix_momentum.html
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fix_move.html
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fix_move.html
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fix_mscg.html
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fix_msst.html
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fix_msst.html
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fix_neb.html
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fix_neb.html
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fix_nh.html
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fix_nh.html
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@ -8,6 +8,7 @@
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pair_style eam command :h3
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pair_style eam command :h3
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pair_style eam/gpu command :h3
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pair_style eam/gpu command :h3
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pair_style eam/intel command :h3
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pair_style eam/kk command :h3
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pair_style eam/kk command :h3
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pair_style eam/omp command :h3
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pair_style eam/omp command :h3
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pair_style eam/opt command :h3
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pair_style eam/opt command :h3
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@ -15,11 +15,12 @@ read_dump file Nstep field1 field2 ... keyword values ... :pre
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file = name of dump file to read :ulb,l
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file = name of dump file to read :ulb,l
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Nstep = snapshot timestep to read from file :l
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Nstep = snapshot timestep to read from file :l
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one or more fields may be appended :l
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one or more fields may be appended :l
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field = {x} or {y} or {z} or {vx} or {vy} or {vz} or {q} or {ix} or {iy} or {iz}
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field = {x} or {y} or {z} or {vx} or {vy} or {vz} or {q} or {ix} or {iy} or {iz} or {fx} or {fy} or {fz}
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{x},{y},{z} = atom coordinates
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{x},{y},{z} = atom coordinates
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{vx},{vy},{vz} = velocity components
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{vx},{vy},{vz} = velocity components
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{q} = charge
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{q} = charge
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{ix},{iy},{iz} = image flags in each dimension :pre
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{ix},{iy},{iz} = image flags in each dimension
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{fx},{fy},{fz} = force components :pre
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zero or more keyword/value pairs may be appended :l
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zero or more keyword/value pairs may be appended :l
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keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l
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keyword = {box} or {replace} or {purge} or {trim} or {add} or {label} or {scaled} or {wrapped} or {format} :l
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{box} value = {yes} or {no} = replace simulation box with dump box
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{box} value = {yes} or {no} = replace simulation box with dump box
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@ -82,6 +82,7 @@ meam: MEAM test for SiC and shear (same as shear examples)
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melt: rapid melt of 3d LJ system
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melt: rapid melt of 3d LJ system
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micelle: self-assembly of small lipid-like molecules into 2d bilayers
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micelle: self-assembly of small lipid-like molecules into 2d bilayers
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min: energy minimization of 2d LJ melt
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min: energy minimization of 2d LJ melt
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mscg: parameterize a multi-scale coarse-graining (MSCG) model
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msst: MSST shock dynamics
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msst: MSST shock dynamics
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nb3b: use of nonbonded 3-body harmonic pair style
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nb3b: use of nonbonded 3-body harmonic pair style
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neb: nudged elastic band (NEB) calculation for barrier finding
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neb: nudged elastic band (NEB) calculation for barrier finding
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10
examples/mscg/README
Normal file
10
examples/mscg/README
Normal file
@ -0,0 +1,10 @@
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Running this example requires that LAMMPS be built with the MSCG
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package and its fix mscg command. The fix uses the Multi-Scale
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Coarse-Graining (MS-CG) library, freely available at
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https://github.com/uchicago-voth/MSCG-release, to compute optimized
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coarse-grained force field parameters. The MS-CG library was
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developed by Jacob Wagner in Greg Voth's group at the University of
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Chicago.
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See the lib/mscg/README file for instructions on how to download and
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install the MS-CG library for use with LAMMPS.
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12
examples/mscg/control.in
Normal file
12
examples/mscg/control.in
Normal file
@ -0,0 +1,12 @@
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block_size 1
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start_frame 1
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n_frames 19
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nonbonded_cutoff 10.0
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basis_type 0
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primary_output_style 0
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output_solution_flag 1
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output_spline_coeffs_flag 1
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pair_nonbonded_bspline_basis_order 6
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pair_nonbonded_basis_set_resolution 0.7
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pair_nonbonded_output_binwidth 0.1
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matrix_type 0
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1015
examples/mscg/data.meoh
Normal file
1015
examples/mscg/data.meoh
Normal file
File diff suppressed because it is too large
Load Diff
20180
examples/mscg/dump.meoh
Normal file
20180
examples/mscg/dump.meoh
Normal file
File diff suppressed because it is too large
Load Diff
22
examples/mscg/in.mscg
Normal file
22
examples/mscg/in.mscg
Normal file
@ -0,0 +1,22 @@
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units real
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atom_style full
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pair_style zero 10.0
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read_data data.meoh
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pair_coeff * *
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thermo 1
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thermo_style custom step
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# Test 1a: range finder functionality
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fix 1 all mscg 1 range on
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rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
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print "TEST_1a mscg range finder"
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unfix 1
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# Test 1b: force matching functionality
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fix 1 all mscg 1
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rerun dump.meoh first 0 last 4500 every 250 dump x y z fx fy fz
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print "TEST_1b mscg force matching"
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print TEST_DONE
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77
examples/mscg/output_9Jan17/1_1.dat
Normal file
77
examples/mscg/output_9Jan17/1_1.dat
Normal file
@ -0,0 +1,77 @@
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2.500000 5.670970817963099e+02
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2.600000 2.404059283529051e+02
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2.700000 9.157060823529977e+01
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2.800000 3.428273061369140e+01
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2.900000 1.619868149395266e+01
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3.000000 1.039607214301755e+01
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3.100000 6.830187514267188e+00
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3.200000 3.861970842349535e+00
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3.300000 1.645948643278161e+00
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3.400000 2.395428971623918e-01
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3.500000 -4.276763637833773e-01
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3.600000 -5.132022977965877e-01
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3.700000 -2.208024961234051e-01
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3.800000 2.402697744243800e-01
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3.900000 6.956064296165573e-01
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4.000000 1.034070044257954e+00
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4.100000 1.205997975111669e+00
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4.200000 1.209501102128581e+00
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4.300000 1.076304670380924e+00
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4.400000 8.575891319958883e-01
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4.500000 6.098309880892070e-01
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4.600000 3.807992942746473e-01
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4.700000 1.995994191469442e-01
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4.800000 7.699059877424269e-02
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4.900000 9.750744163981299e-03
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5.000000 -1.480308769532222e-02
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5.100000 -1.429422279228416e-02
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5.200000 -6.765899050869768e-03
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5.300000 -6.214398421078919e-03
|
||||||
|
5.400000 -1.951586041390797e-02
|
||||||
|
5.500000 -4.689090237947263e-02
|
||||||
|
5.600000 -8.376292122940529e-02
|
||||||
|
5.700000 -1.226699982917263e-01
|
||||||
|
5.800000 -1.551768041657136e-01
|
||||||
|
5.900000 -1.737865035767736e-01
|
||||||
|
6.000000 -1.738272491408507e-01
|
||||||
|
6.100000 -1.546779867768825e-01
|
||||||
|
6.200000 -1.193171291488982e-01
|
||||||
|
6.300000 -7.321054075616322e-02
|
||||||
|
6.400000 -2.317411193286228e-02
|
||||||
|
6.500000 2.376366715221714e-02
|
||||||
|
6.600000 6.149913249600215e-02
|
||||||
|
6.700000 8.597538938112201e-02
|
||||||
|
6.800000 9.590170060736655e-02
|
||||||
|
6.900000 9.245100462148878e-02
|
||||||
|
7.000000 7.855487875847664e-02
|
||||||
|
7.100000 5.818301960249692e-02
|
||||||
|
7.200000 3.562272334783877e-02
|
||||||
|
7.300000 1.475836615985744e-02
|
||||||
|
7.400000 -1.639617536128255e-03
|
||||||
|
7.500000 -1.237881063914745e-02
|
||||||
|
7.600000 -1.768202571195587e-02
|
||||||
|
7.700000 -1.877757119362295e-02
|
||||||
|
7.800000 -1.748001968416543e-02
|
||||||
|
7.900000 -1.577097622918088e-02
|
||||||
|
8.000000 -1.537984660448136e-02
|
||||||
|
8.100000 -1.737044400054951e-02
|
||||||
|
8.200000 -2.187939410237979e-02
|
||||||
|
8.300000 -2.823987455760605e-02
|
||||||
|
8.400000 -3.525715284001425e-02
|
||||||
|
8.500000 -4.148996251287761e-02
|
||||||
|
8.600000 -4.553187949229211e-02
|
||||||
|
8.700000 -4.629269831051163e-02
|
||||||
|
8.800000 -4.327548798226762e-02
|
||||||
|
8.900000 -3.674131754868225e-02
|
||||||
|
9.000000 -2.758883541814894e-02
|
||||||
|
9.100000 -1.712151838480657e-02
|
||||||
|
9.200000 -6.810600249997737e-03
|
||||||
|
9.300000 1.941999556272785e-03
|
||||||
|
9.400000 8.040747353879739e-03
|
||||||
|
9.500000 1.092691524686838e-02
|
||||||
|
9.600000 1.063606620723048e-02
|
||||||
|
9.700000 7.416550438142138e-03
|
||||||
|
9.800000 1.175066786686231e-03
|
||||||
|
9.900000 -9.084427187675534e-03
|
||||||
|
10.000000 -2.582180514463068e-02
|
||||||
|
10.100000 -5.352186189454393e-02
|
||||||
82
examples/mscg/output_9Jan17/1_1.table
Normal file
82
examples/mscg/output_9Jan17/1_1.table
Normal file
@ -0,0 +1,82 @@
|
|||||||
|
# Header information on force file
|
||||||
|
|
||||||
|
1_1
|
||||||
|
N 77 R 2.500000 10.100000
|
||||||
|
|
||||||
|
1 2.500000 69.428523 567.097082
|
||||||
|
2 2.600000 29.053372 240.405928
|
||||||
|
3 2.700000 12.454545 91.570608
|
||||||
|
4 2.800000 6.161878 34.282731
|
||||||
|
5 2.900000 3.637808 16.198681
|
||||||
|
6 3.000000 2.308070 10.396072
|
||||||
|
7 3.100000 1.446757 6.830188
|
||||||
|
8 3.200000 0.912149 3.861971
|
||||||
|
9 3.300000 0.636753 1.645949
|
||||||
|
10 3.400000 0.542478 0.239543
|
||||||
|
11 3.500000 0.551885 -0.427676
|
||||||
|
12 3.600000 0.598929 -0.513202
|
||||||
|
13 3.700000 0.635629 -0.220802
|
||||||
|
14 3.800000 0.634656 0.240270
|
||||||
|
15 3.900000 0.587862 0.695606
|
||||||
|
16 4.000000 0.501378 1.034070
|
||||||
|
17 4.100000 0.389375 1.205998
|
||||||
|
18 4.200000 0.268600 1.209501
|
||||||
|
19 4.300000 0.154310 1.076305
|
||||||
|
20 4.400000 0.057615 0.857589
|
||||||
|
21 4.500000 -0.015756 0.609831
|
||||||
|
22 4.600000 -0.065288 0.380799
|
||||||
|
23 4.700000 -0.094307 0.199599
|
||||||
|
24 4.800000 -0.108137 0.076991
|
||||||
|
25 4.900000 -0.112474 0.009751
|
||||||
|
26 5.000000 -0.112221 -0.014803
|
||||||
|
27 5.100000 -0.110767 -0.014294
|
||||||
|
28 5.200000 -0.109714 -0.006766
|
||||||
|
29 5.300000 -0.109065 -0.006214
|
||||||
|
30 5.400000 -0.107778 -0.019516
|
||||||
|
31 5.500000 -0.104458 -0.046891
|
||||||
|
32 5.600000 -0.097925 -0.083763
|
||||||
|
33 5.700000 -0.087603 -0.122670
|
||||||
|
34 5.800000 -0.073711 -0.155177
|
||||||
|
35 5.900000 -0.057263 -0.173787
|
||||||
|
36 6.000000 -0.039882 -0.173827
|
||||||
|
37 6.100000 -0.023457 -0.154678
|
||||||
|
38 6.200000 -0.009757 -0.119317
|
||||||
|
39 6.300000 -0.000131 -0.073211
|
||||||
|
40 6.400000 0.004688 -0.023174
|
||||||
|
41 6.500000 0.004659 0.023764
|
||||||
|
42 6.600000 0.000396 0.061499
|
||||||
|
43 6.700000 -0.006978 0.085975
|
||||||
|
44 6.800000 -0.016072 0.095902
|
||||||
|
45 6.900000 -0.025489 0.092451
|
||||||
|
46 7.000000 -0.034040 0.078555
|
||||||
|
47 7.100000 -0.040877 0.058183
|
||||||
|
48 7.200000 -0.045567 0.035623
|
||||||
|
49 7.300000 -0.048086 0.014758
|
||||||
|
50 7.400000 -0.048742 -0.001640
|
||||||
|
51 7.500000 -0.048041 -0.012379
|
||||||
|
52 7.600000 -0.046538 -0.017682
|
||||||
|
53 7.700000 -0.044715 -0.018778
|
||||||
|
54 7.800000 -0.042902 -0.017480
|
||||||
|
55 7.900000 -0.041239 -0.015771
|
||||||
|
56 8.000000 -0.039682 -0.015380
|
||||||
|
57 8.100000 -0.038044 -0.017370
|
||||||
|
58 8.200000 -0.036082 -0.021879
|
||||||
|
59 8.300000 -0.033576 -0.028240
|
||||||
|
60 8.400000 -0.030401 -0.035257
|
||||||
|
61 8.500000 -0.026564 -0.041490
|
||||||
|
62 8.600000 -0.022213 -0.045532
|
||||||
|
63 8.700000 -0.017621 -0.046293
|
||||||
|
64 8.800000 -0.013143 -0.043275
|
||||||
|
65 8.900000 -0.009142 -0.036741
|
||||||
|
66 9.000000 -0.005926 -0.027589
|
||||||
|
67 9.100000 -0.003690 -0.017122
|
||||||
|
68 9.200000 -0.002494 -0.006811
|
||||||
|
69 9.300000 -0.002250 0.001942
|
||||||
|
70 9.400000 -0.002749 0.008041
|
||||||
|
71 9.500000 -0.003698 0.010927
|
||||||
|
72 9.600000 -0.004776 0.010636
|
||||||
|
73 9.700000 -0.005678 0.007417
|
||||||
|
74 9.800000 -0.006108 0.001175
|
||||||
|
75 9.900000 -0.005712 -0.009084
|
||||||
|
76 10.000000 -0.003967 -0.025822
|
||||||
|
77 10.100000 0.000000 -0.053522
|
||||||
2
examples/mscg/output_9Jan17/b-spline.out
Normal file
2
examples/mscg/output_9Jan17/b-spline.out
Normal file
@ -0,0 +1,2 @@
|
|||||||
|
n: 1 1 6 12 2.400000000000002e+00 1.010000000000000e+01
|
||||||
|
1.200460787805587e+03 2.169623423326193e+01 2.388396964379328e+01 -1.197754948555067e+01 6.472482422420378e+00 -1.483711824891365e+00 7.768139601662113e-01 -7.869494711740244e-01 4.830820182054661e-01 -1.892989444995645e-01 1.021275453070386e-01 -1.637649039972671e-01 5.570978712841167e-02 7.637188693695119e-03 -4.109175461195019e-03 -5.352186189455146e-02
|
||||||
1
examples/mscg/output_9Jan17/rmin.in
Normal file
1
examples/mscg/output_9Jan17/rmin.in
Normal file
@ -0,0 +1 @@
|
|||||||
|
1 1 2.852369 10.000000 fm
|
||||||
0
examples/mscg/output_9Jan17/rmin_b.in
Normal file
0
examples/mscg/output_9Jan17/rmin_b.in
Normal file
18
examples/mscg/output_9Jan17/sol_info.out
Normal file
18
examples/mscg/output_9Jan17/sol_info.out
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
fm_matrix_rows:3000; fm_matrix_columns:16;
|
||||||
|
Singular vector:
|
||||||
|
2.442317e+00
|
||||||
|
2.105009e+00
|
||||||
|
1.433251e+00
|
||||||
|
1.184602e+00
|
||||||
|
9.739627e-01
|
||||||
|
6.944898e-01
|
||||||
|
5.376709e-01
|
||||||
|
4.616070e-01
|
||||||
|
3.257062e-01
|
||||||
|
2.683729e-01
|
||||||
|
1.530153e-01
|
||||||
|
9.336288e-02
|
||||||
|
5.042150e-02
|
||||||
|
2.126912e-02
|
||||||
|
1.446682e-02
|
||||||
|
4.167763e-05
|
||||||
1
examples/mscg/output_9Jan17/x.out
Normal file
1
examples/mscg/output_9Jan17/x.out
Normal file
@ -0,0 +1 @@
|
|||||||
|
<EFBFBD>-<2D><><EFBFBD><EFBFBD><EFBFBD>@47 h<<3C>5@<40><><EFBFBD><EFBFBD>K<EFBFBD>7@<40>R<EFBFBD>]<5D><>'<27><><EFBFBD><EFBFBD>n<EFBFBD><6E>@I<DD8C>H<EFBFBD><48><EFBFBD><19>?<3F><><EFBFBD><EFBFBD>?r<>I<EFBFBD><49>.<2E><><11>^<5E><><EFBFBD><EFBFBD>?W<57><7F><EFBFBD>:ȿ(O <1D>%<25>?<3F>Ns<4E>?<3F>Ŀ<EFBFBD>:<3A>C<EFBFBD><43><EFBFBD>?<3F><><EFBFBD>:,H?<3F>}<7D>c<EFBFBD><63>p<EFBFBD><70><EFBFBD><EFBFBD><EFBFBD>7g<37><67>
|
||||||
10
examples/voronoi/README
Normal file
10
examples/voronoi/README
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
Running this example requires that LAMMPS be built with the VORONOI
|
||||||
|
package and its compute voronoi command. The compute uses the Voro++
|
||||||
|
library, freely available at http://math.lbl.gov/voro++, to compute
|
||||||
|
the Voronoi tesselation locally on each processor. Voro++ was
|
||||||
|
developed by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
|
||||||
|
Laboratory.
|
||||||
|
|
||||||
|
See the lib/voronoi/README file for instructions on how to download
|
||||||
|
and install the Voro++ library for use with LAMMPS.
|
||||||
|
|
||||||
@ -39,6 +39,8 @@ meam modified embedded atom method (MEAM) potential, MEAM package
|
|||||||
from Greg Wagner (Sandia)
|
from Greg Wagner (Sandia)
|
||||||
molfile hooks to VMD molfile plugins, used by the USER-MOLFILE package
|
molfile hooks to VMD molfile plugins, used by the USER-MOLFILE package
|
||||||
from Axel Kohlmeyer (Temple U) and the VMD development team
|
from Axel Kohlmeyer (Temple U) and the VMD development team
|
||||||
|
mscg hooks to the MSCG library, used by fix_mscg command
|
||||||
|
from Jacob Wagner and Greg Voth group (U Chicago)
|
||||||
python hooks to the system Python library, used by the PYTHON package
|
python hooks to the system Python library, used by the PYTHON package
|
||||||
from the LAMMPS development team
|
from the LAMMPS development team
|
||||||
qmmm quantum mechanics/molecular mechanics coupling interface
|
qmmm quantum mechanics/molecular mechanics coupling interface
|
||||||
|
|||||||
5
lib/mscg/Makefile.lammps
Normal file
5
lib/mscg/Makefile.lammps
Normal file
@ -0,0 +1,5 @@
|
|||||||
|
# Settings that the LAMMPS build will import when this package library is used
|
||||||
|
|
||||||
|
mscg_SYSINC =
|
||||||
|
mscg_SYSLIB = -lm -lgsl -llapack -lcblas
|
||||||
|
mscg_SYSPATH =
|
||||||
53
lib/mscg/README
Executable file
53
lib/mscg/README
Executable file
@ -0,0 +1,53 @@
|
|||||||
|
This directory contains links to the Multi-scale Coarse-graining
|
||||||
|
(MS-CG) library which is required to use the MSCG package and its fix
|
||||||
|
command in a LAMMPS input script.
|
||||||
|
|
||||||
|
The MS-CG library is available at
|
||||||
|
https://github.com/uchicago-voth/MSCG-release and was developed by
|
||||||
|
Jacob Wagner in Greg Voth's group at the University of Chicago.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
|
||||||
|
You must perform the following steps yourself.
|
||||||
|
|
||||||
|
1. Download MS-CG at https://github.com/uchicago-voth/MSCG-release
|
||||||
|
either as a tarball or via SVN, and unpack the tarball either in
|
||||||
|
this /lib/mscg directory or somewhere else on your system.
|
||||||
|
|
||||||
|
2. Compile MS-CG from within its home directory using your makefile choice:
|
||||||
|
% make -f Makefile."name" libmscg.a
|
||||||
|
|
||||||
|
3. There is no need to install MS-CG if you only wish
|
||||||
|
to use it from LAMMPS.
|
||||||
|
|
||||||
|
4. Create two soft links in this dir (lib/mscg) to the MS-CG src
|
||||||
|
directory. E.g if you built MS-CG in this dir:
|
||||||
|
% ln -s mscgfm-master/src includelink
|
||||||
|
% ln -s mscgfm-master/src liblink
|
||||||
|
These links could instead be set to the include and lib
|
||||||
|
directories created by a MS-CG install, e.g.
|
||||||
|
% ln -s /usr/local/include includelink
|
||||||
|
% ln -s /usr/local/lib liblink
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
|
||||||
|
When these steps are complete you can build LAMMPS with the MS-CG
|
||||||
|
package installed:
|
||||||
|
|
||||||
|
% cd lammps/src
|
||||||
|
% make yes-USER-MSCG
|
||||||
|
% make g++ (or whatever target you wish)
|
||||||
|
|
||||||
|
Note that if you download and unpack a new LAMMPS tarball, the
|
||||||
|
"includelink" and "liblink" files will be lost and you will need to
|
||||||
|
re-create them (step 4). If you built MS-CG in this directory (as
|
||||||
|
opposed to somewhere else on your system) and did not install it
|
||||||
|
somewhere else, you will also need to repeat steps 1,2,3.
|
||||||
|
|
||||||
|
The Makefile.lammps file in this directory is there for compatibility
|
||||||
|
with the way other libraries under the lib dir are linked with by
|
||||||
|
LAMMPS. MS-CG requires the GSL, LAPACK, and BLAS libraries as listed
|
||||||
|
in Makefile.lammps. If they are not in default locations where your
|
||||||
|
LD_LIBRARY_PATH environment settings can find them, then you should
|
||||||
|
add the approrpriate -L paths to the mscg_SYSPATH variable in
|
||||||
|
Makefile.lammps.
|
||||||
@ -6,6 +6,8 @@ The Voro++ library is available at http://math.lbl.gov/voro++ and was
|
|||||||
developed by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
|
developed by Chris H. Rycroft while at UC Berkeley / Lawrence Berkeley
|
||||||
Laboratory.
|
Laboratory.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
|
||||||
You must perform the following steps yourself, or you can use the
|
You must perform the following steps yourself, or you can use the
|
||||||
install.py Python script to automate any or all steps of the process.
|
install.py Python script to automate any or all steps of the process.
|
||||||
Type "python install.py" for instructions.
|
Type "python install.py" for instructions.
|
||||||
@ -31,11 +33,13 @@ Type "python install.py" for instructions.
|
|||||||
to the Voro++ src directory is. E.g if you built Voro++ in this dir:
|
to the Voro++ src directory is. E.g if you built Voro++ in this dir:
|
||||||
% ln -s voro++-0.4.6/src includelink
|
% ln -s voro++-0.4.6/src includelink
|
||||||
% ln -s voro++-0.4.6/src liblink
|
% ln -s voro++-0.4.6/src liblink
|
||||||
Note that these links could also be set to the include and lib
|
These links could instead be set to the include and lib
|
||||||
directories created by a Voro++ install, e.g.
|
directories created by a Voro++ install, e.g.
|
||||||
% ln -s /usr/local/include includelink
|
% ln -s /usr/local/include includelink
|
||||||
% ln -s /usr/local/lib liblink
|
% ln -s /usr/local/lib liblink
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
|
||||||
When these steps are complete you can build LAMMPS
|
When these steps are complete you can build LAMMPS
|
||||||
with the VORONOI package installed:
|
with the VORONOI package installed:
|
||||||
|
|
||||||
@ -43,14 +47,13 @@ with the VORONOI package installed:
|
|||||||
% make yes-voronoi
|
% make yes-voronoi
|
||||||
% make g++ (or whatever target you wish)
|
% make g++ (or whatever target you wish)
|
||||||
|
|
||||||
Note that if you download and unpack a new LAMMPS tarball,
|
Note that if you download and unpack a new LAMMPS tarball, the
|
||||||
the "includelink" and "liblink" files will be lost
|
"includelink" and "liblink" files will be lost and you will need to
|
||||||
and you will need to re-create them (step 4). If you
|
re-create them (step 4). If you built Voro++ in this directory (as
|
||||||
built Voro++ in this directory (as opposed to somewhere
|
opposed to somewhere else on your system) and did not install it
|
||||||
else on your system) and did not install it somewhere
|
somewhere else, you will also need to repeat steps 1,2,3.
|
||||||
else, you will also need to repeat steps 1,2,3.
|
|
||||||
|
|
||||||
The Makefile.lammps file in this directory is there for compatibility
|
The Makefile.lammps file in this directory is there for compatibility
|
||||||
with the way other libraries under the lib dir are linked with by
|
with the way other libraries under the lib dir are linked with by
|
||||||
LAMMPS. However, Voro++ requires no auxiliary files or
|
LAMMPS. However, Voro++ requires no auxiliary files or settings, so
|
||||||
settings, so its variables are blank.
|
its variables are blank.
|
||||||
|
|||||||
@ -260,8 +260,6 @@ void PPPM::init()
|
|||||||
double theta = force->angle->equilibrium_angle(typeA);
|
double theta = force->angle->equilibrium_angle(typeA);
|
||||||
double blen = force->bond->equilibrium_distance(typeB);
|
double blen = force->bond->equilibrium_distance(typeB);
|
||||||
alpha = qdist / (cos(0.5*theta) * blen);
|
alpha = qdist / (cos(0.5*theta) * blen);
|
||||||
if (domain->triclinic)
|
|
||||||
error->all(FLERR,"Cannot (yet) use PPPM with triclinic box and TIP4P");
|
|
||||||
}
|
}
|
||||||
|
|
||||||
// compute qsum & qsqsum and warn if not charge-neutral
|
// compute qsum & qsqsum and warn if not charge-neutral
|
||||||
|
|||||||
@ -42,7 +42,7 @@ using namespace MathConst;
|
|||||||
PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) :
|
PPPMTIP4P::PPPMTIP4P(LAMMPS *lmp, int narg, char **arg) :
|
||||||
PPPM(lmp, narg, arg)
|
PPPM(lmp, narg, arg)
|
||||||
{
|
{
|
||||||
triclinic_support = 0;
|
triclinic_support = 1;
|
||||||
tip4pflag = 1;
|
tip4pflag = 1;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -479,9 +479,9 @@ void PPPMTIP4P::fieldforce_peratom()
|
|||||||
}
|
}
|
||||||
|
|
||||||
/* ----------------------------------------------------------------------
|
/* ----------------------------------------------------------------------
|
||||||
find 2 H atoms bonded to O atom i
|
find 2 H atoms bonded to O atom i
|
||||||
compute position xM of fictitious charge site for O atom
|
compute position xM of fictitious charge site for O atom
|
||||||
also return local indices iH1,iH2 of H atoms
|
also return local indices iH1,iH2 of H atoms
|
||||||
------------------------------------------------------------------------- */
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
|
void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
|
||||||
@ -498,6 +498,11 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
|
|||||||
iH1 = domain->closest_image(i,iH1);
|
iH1 = domain->closest_image(i,iH1);
|
||||||
iH2 = domain->closest_image(i,iH2);
|
iH2 = domain->closest_image(i,iH2);
|
||||||
|
|
||||||
|
if (triclinic) {
|
||||||
|
find_M_triclinic(i,iH1,iH2,xM);
|
||||||
|
return;
|
||||||
|
}
|
||||||
|
|
||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
|
|
||||||
double delx1 = x[iH1][0] - x[i][0];
|
double delx1 = x[iH1][0] - x[i][0];
|
||||||
@ -512,3 +517,39 @@ void PPPMTIP4P::find_M(int i, int &iH1, int &iH2, double *xM)
|
|||||||
xM[1] = x[i][1] + alpha * 0.5 * (dely1 + dely2);
|
xM[1] = x[i][1] + alpha * 0.5 * (dely1 + dely2);
|
||||||
xM[2] = x[i][2] + alpha * 0.5 * (delz1 + delz2);
|
xM[2] = x[i][2] + alpha * 0.5 * (delz1 + delz2);
|
||||||
}
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
triclinic version of find_M()
|
||||||
|
calculation of M coords done in real space
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PPPMTIP4P::find_M_triclinic(int i, int iH1, int iH2, double *xM)
|
||||||
|
{
|
||||||
|
double **x = atom->x;
|
||||||
|
|
||||||
|
// convert from lamda to real space
|
||||||
|
// may be possible to do this more efficiently in lamda space
|
||||||
|
|
||||||
|
domain->lamda2x(x[i],x[i]);
|
||||||
|
domain->lamda2x(x[iH1],x[iH1]);
|
||||||
|
domain->lamda2x(x[iH2],x[iH2]);
|
||||||
|
|
||||||
|
double delx1 = x[iH1][0] - x[i][0];
|
||||||
|
double dely1 = x[iH1][1] - x[i][1];
|
||||||
|
double delz1 = x[iH1][2] - x[i][2];
|
||||||
|
|
||||||
|
double delx2 = x[iH2][0] - x[i][0];
|
||||||
|
double dely2 = x[iH2][1] - x[i][1];
|
||||||
|
double delz2 = x[iH2][2] - x[i][2];
|
||||||
|
|
||||||
|
xM[0] = x[i][0] + alpha * 0.5 * (delx1 + delx2);
|
||||||
|
xM[1] = x[i][1] + alpha * 0.5 * (dely1 + dely2);
|
||||||
|
xM[2] = x[i][2] + alpha * 0.5 * (delz1 + delz2);
|
||||||
|
|
||||||
|
// convert back to lamda space
|
||||||
|
|
||||||
|
domain->x2lamda(x[i],x[i]);
|
||||||
|
domain->x2lamda(x[iH1],x[iH1]);
|
||||||
|
domain->x2lamda(x[iH2],x[iH2]);
|
||||||
|
domain->x2lamda(xM,xM);
|
||||||
|
}
|
||||||
|
|||||||
@ -39,6 +39,7 @@ class PPPMTIP4P : public PPPM {
|
|||||||
|
|
||||||
private:
|
private:
|
||||||
void find_M(int, int &, int &, double *);
|
void find_M(int, int &, int &, double *);
|
||||||
|
void find_M_triclinic(int, int, int, double *);
|
||||||
};
|
};
|
||||||
|
|
||||||
}
|
}
|
||||||
|
|||||||
63
src/MSCG/Install.sh
Executable file
63
src/MSCG/Install.sh
Executable file
@ -0,0 +1,63 @@
|
|||||||
|
# Install/unInstall package files in LAMMPS
|
||||||
|
# mode = 0/1/2 for uninstall/install/update
|
||||||
|
|
||||||
|
mode=$1
|
||||||
|
|
||||||
|
# arg1 = file, arg2 = file it depends on
|
||||||
|
|
||||||
|
action () {
|
||||||
|
if (test $mode = 0) then
|
||||||
|
rm -f ../$1
|
||||||
|
elif (! cmp -s $1 ../$1) then
|
||||||
|
if (test -z "$2" || test -e ../$2) then
|
||||||
|
cp $1 ..
|
||||||
|
if (test $mode = 2) then
|
||||||
|
echo " updating src/$1"
|
||||||
|
fi
|
||||||
|
fi
|
||||||
|
elif (test -n "$2") then
|
||||||
|
if (test ! -e ../$2) then
|
||||||
|
rm -f ../$1
|
||||||
|
fi
|
||||||
|
fi
|
||||||
|
}
|
||||||
|
|
||||||
|
# all package files with no dependencies
|
||||||
|
|
||||||
|
for file in *.cpp *.h; do
|
||||||
|
action $file
|
||||||
|
done
|
||||||
|
|
||||||
|
# edit 2 Makefile.package files to include/exclude package info
|
||||||
|
|
||||||
|
if (test $1 = 1) then
|
||||||
|
|
||||||
|
if (test -e ../Makefile.package) then
|
||||||
|
sed -i -e 's/[^ \t]*mscg[^ \t]* //' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_INC =[ \t]*|&-I../../lib/mscg/includelink |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_PATH =[ \t]*|&-L../../lib/mscg/liblink |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_LIB =[ \t]*|&-lmscg |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(mscg_SYSINC) |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(mscg_SYSLIB) |' ../Makefile.package
|
||||||
|
sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(mscg_SYSPATH) |' ../Makefile.package
|
||||||
|
fi
|
||||||
|
|
||||||
|
if (test -e ../Makefile.package.settings) then
|
||||||
|
sed -i -e '/^include.*mscg.*$/d' ../Makefile.package.settings
|
||||||
|
# multiline form needed for BSD sed on Macs
|
||||||
|
sed -i -e '4 i \
|
||||||
|
include ..\/..\/lib\/mscg\/Makefile.lammps
|
||||||
|
' ../Makefile.package.settings
|
||||||
|
fi
|
||||||
|
|
||||||
|
elif (test $1 = 0) then
|
||||||
|
|
||||||
|
if (test -e ../Makefile.package) then
|
||||||
|
sed -i -e 's/[^ \t]*mscg[^ \t]* //' ../Makefile.package
|
||||||
|
fi
|
||||||
|
|
||||||
|
if (test -e ../Makefile.package.settings) then
|
||||||
|
sed -i -e '/^include.*mscg.*$/d' ../Makefile.package.settings
|
||||||
|
fi
|
||||||
|
|
||||||
|
fi
|
||||||
18
src/MSCG/README
Normal file
18
src/MSCG/README
Normal file
@ -0,0 +1,18 @@
|
|||||||
|
The USER-MSCG package adds a fix mscg command, which carries out
|
||||||
|
multi-scale coarse-graining for the parameterization of coarse-grained
|
||||||
|
(CG) interactions.
|
||||||
|
|
||||||
|
It uses the Multi-Scale Coarse-Graining (MS-CG) library, available at
|
||||||
|
https://github.com/uchicago-voth/MSCG-release. The MSCG library was
|
||||||
|
developed by Jacob Wagner in Greg Voth's group at the University of
|
||||||
|
Chicago.
|
||||||
|
|
||||||
|
The library can be downloaded and built in lib/mscg or elsewhere on
|
||||||
|
your system, which must be done before bulding LAMMPS with this
|
||||||
|
package. Details of the download, build, and install process for MSCG
|
||||||
|
are given in the lib/mscg/README file. Also see the LAMMPS manual for
|
||||||
|
general information on building LAMMPS with external libraries. The
|
||||||
|
settings in the Makefile.lammps file in lib/mscg must be correct for
|
||||||
|
LAMMPS to build correctly with this package installed.
|
||||||
|
|
||||||
|
There are example scripts for using this package in examples/mscg.
|
||||||
330
src/MSCG/fix_mscg.cpp
Normal file
330
src/MSCG/fix_mscg.cpp
Normal file
@ -0,0 +1,330 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing authors: Lauren Abbott (Sandia)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include <mpi.h>
|
||||||
|
#include <string.h>
|
||||||
|
#include <stdlib.h>
|
||||||
|
#include "fix_mscg.h"
|
||||||
|
#include "atom.h"
|
||||||
|
#include "domain.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "input.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "modify.h"
|
||||||
|
#include "neigh_list.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
#include "region.h"
|
||||||
|
#include "update.h"
|
||||||
|
#include "variable.h"
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
using namespace FixConst;
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixMSCG::FixMSCG(LAMMPS *lmp, int narg, char **arg) :
|
||||||
|
Fix(lmp, narg, arg)
|
||||||
|
{
|
||||||
|
if (narg < 4) error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
nevery = force->inumeric(FLERR,arg[3]);
|
||||||
|
if (nevery <= 0) error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
|
||||||
|
me = comm->me;
|
||||||
|
nprocs = comm->nprocs;
|
||||||
|
if (nprocs > 1) error->all(FLERR,"Fix mscg does not yet support "
|
||||||
|
"parallel use via MPI");
|
||||||
|
|
||||||
|
if (sizeof(tagint) != sizeof(smallint))
|
||||||
|
error->all(FLERR,"Fix mscg must be used with 32-bit atom IDs");
|
||||||
|
|
||||||
|
// initialize
|
||||||
|
|
||||||
|
int natoms = atom->natoms;
|
||||||
|
int ntypes = atom->ntypes;
|
||||||
|
|
||||||
|
max_partners_bond = 4;
|
||||||
|
max_partners_angle = 12;
|
||||||
|
max_partners_dihedral = 36;
|
||||||
|
nframes = n_frames = block_size = 0;
|
||||||
|
range_flag = 0;
|
||||||
|
name_flag = 0;
|
||||||
|
f = NULL;
|
||||||
|
|
||||||
|
type_names = new char*[natoms];
|
||||||
|
for (int i = 0; i < natoms; i++) type_names[i] = new char[24];
|
||||||
|
|
||||||
|
// parse remaining arguments
|
||||||
|
|
||||||
|
int iarg = 4;
|
||||||
|
while(iarg < narg) {
|
||||||
|
if (strcmp(arg[iarg],"range") == 0) {
|
||||||
|
if (iarg+2 > narg) error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
if (strcmp(arg[iarg+1],"on") == 0)
|
||||||
|
range_flag = 1;
|
||||||
|
else if (strcmp(arg[iarg+1],"off") == 0)
|
||||||
|
range_flag = 0;
|
||||||
|
else error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
iarg += 2;
|
||||||
|
} else if (strcmp(arg[iarg],"name") == 0) {
|
||||||
|
if (iarg+ntypes+1 > narg)
|
||||||
|
error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
name_flag = 1;
|
||||||
|
for (int i = 0; i < ntypes; i++) {
|
||||||
|
iarg += 1;
|
||||||
|
std::string str = arg[iarg];
|
||||||
|
type_names[i] = strcat(strdup(str.c_str()),"\0");
|
||||||
|
}
|
||||||
|
iarg += 1;
|
||||||
|
} else if (strcmp(arg[iarg],"max") == 0) {
|
||||||
|
if (iarg+4 > narg) error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
max_partners_bond = atoi(arg[iarg+1]);
|
||||||
|
max_partners_angle = atoi(arg[iarg+2]);
|
||||||
|
max_partners_dihedral = atoi(arg[iarg+3]);
|
||||||
|
iarg += 4;
|
||||||
|
} else error->all(FLERR,"Illegal fix mscg command");
|
||||||
|
}
|
||||||
|
|
||||||
|
if (name_flag == 0) {
|
||||||
|
for (int i = 0; i < natoms; i++) {
|
||||||
|
std::string str = std::to_string(i+1);
|
||||||
|
type_names[i] = strcat(strdup(str.c_str()),"\0");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
FixMSCG::~FixMSCG()
|
||||||
|
{
|
||||||
|
memory->destroy(f);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int FixMSCG::setmask()
|
||||||
|
{
|
||||||
|
int mask = 0;
|
||||||
|
mask |= END_OF_STEP;
|
||||||
|
return mask;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMSCG::post_constructor()
|
||||||
|
{
|
||||||
|
if (domain->triclinic == 1)
|
||||||
|
error->all(FLERR,"Fix mscg does not yet support triclinic geometries");
|
||||||
|
|
||||||
|
// topology information
|
||||||
|
// sort by atom id to send to mscg lib
|
||||||
|
|
||||||
|
int natoms = atom->natoms;
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
tagint *tag = atom->tag;
|
||||||
|
int *type = atom->type;
|
||||||
|
int *num_bond = atom->num_bond;
|
||||||
|
int **bond_atom = atom->bond_atom;
|
||||||
|
int *num_angle = atom->num_angle;
|
||||||
|
int **angle_atom1 = atom->angle_atom1;
|
||||||
|
int **angle_atom3 = atom->angle_atom3;
|
||||||
|
int *num_dihedral = atom->num_dihedral;
|
||||||
|
int **dihedral_atom1 = atom->dihedral_atom1;
|
||||||
|
int **dihedral_atom3 = atom->dihedral_atom3;
|
||||||
|
int **dihedral_atom4 = atom->dihedral_atom4;
|
||||||
|
double *prd_half = domain->prd_half;
|
||||||
|
int i,ii,j,jj,jnum,k,l;
|
||||||
|
|
||||||
|
n_cg_sites = natoms;
|
||||||
|
n_cg_types = atom->ntypes;
|
||||||
|
|
||||||
|
memory->grow(f,nlocal,3,"fix_mscg:f");
|
||||||
|
f1d = new double[n_cg_sites*3]();
|
||||||
|
x1d = new double[n_cg_sites*3]();
|
||||||
|
cg_site_types = new int[n_cg_sites]();
|
||||||
|
n_partners_bond = new unsigned[n_cg_sites]();
|
||||||
|
n_partners_angle = new unsigned[n_cg_sites]();
|
||||||
|
n_partners_dihedral = new unsigned[n_cg_sites]();
|
||||||
|
partners_bond = new unsigned*[n_cg_sites];
|
||||||
|
for (i = 0; i < n_cg_sites; i++)
|
||||||
|
partners_bond[i] = new unsigned[1*max_partners_bond]();
|
||||||
|
partners_angle = new unsigned*[n_cg_sites];
|
||||||
|
for (i = 0; i < n_cg_sites; i++)
|
||||||
|
partners_angle[i] = new unsigned[2*max_partners_angle]();
|
||||||
|
partners_dihedral = new unsigned*[n_cg_sites];
|
||||||
|
for (i = 0; i < n_cg_sites; i++)
|
||||||
|
partners_dihedral[i] = new unsigned[3*max_partners_dihedral]();
|
||||||
|
|
||||||
|
for (i = 0; i < 3; i++)
|
||||||
|
box_half_lengths[i] = prd_half[i];
|
||||||
|
|
||||||
|
for (i = 0; i < nlocal; i++) {
|
||||||
|
cg_site_types[i] = 0;
|
||||||
|
n_partners_bond[i] = 0;
|
||||||
|
n_partners_angle[i] = 0;
|
||||||
|
n_partners_dihedral[i] = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
for (ii = 0; ii < nlocal; ii++) {
|
||||||
|
i = tag[ii];
|
||||||
|
cg_site_types[i-1] = type[ii];
|
||||||
|
|
||||||
|
jnum = num_bond[ii];
|
||||||
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
|
j = bond_atom[ii][jj];
|
||||||
|
if (n_partners_bond[i-1] >= max_partners_bond ||
|
||||||
|
n_partners_bond[j-1] >= max_partners_bond)
|
||||||
|
error->all(FLERR,"Bond list overflow, boost fix_mscg max");
|
||||||
|
partners_bond[i-1][n_partners_bond[i-1]] = j-1;
|
||||||
|
partners_bond[j-1][n_partners_bond[j-1]] = i-1;
|
||||||
|
n_partners_bond[i-1]++;
|
||||||
|
n_partners_bond[j-1]++;
|
||||||
|
}
|
||||||
|
|
||||||
|
jnum = num_angle[ii];
|
||||||
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
|
j = angle_atom1[ii][jj];
|
||||||
|
k = angle_atom3[ii][jj];
|
||||||
|
if (n_partners_angle[j-1] >= max_partners_angle ||
|
||||||
|
n_partners_angle[k-1] >= max_partners_angle)
|
||||||
|
error->all(FLERR,"Angle list overflow, boost fix_mscg max");
|
||||||
|
partners_angle[j-1][n_partners_angle[j-1]*2] = i-1;
|
||||||
|
partners_angle[j-1][n_partners_angle[j-1]*2+1] = k-1;
|
||||||
|
partners_angle[k-1][n_partners_angle[k-1]*2] = i-1;
|
||||||
|
partners_angle[k-1][n_partners_angle[k-1]*2+1] = j-1;
|
||||||
|
n_partners_angle[j-1]++;
|
||||||
|
n_partners_angle[k-1]++;
|
||||||
|
}
|
||||||
|
|
||||||
|
jnum = num_dihedral[ii];
|
||||||
|
for (jj = 0; jj < jnum; jj++) {
|
||||||
|
j = dihedral_atom1[ii][jj];
|
||||||
|
k = dihedral_atom3[ii][jj];
|
||||||
|
l = dihedral_atom4[ii][jj];
|
||||||
|
if (n_partners_dihedral[j-1] >= max_partners_dihedral ||
|
||||||
|
n_partners_dihedral[l-1] >= max_partners_dihedral)
|
||||||
|
error->all(FLERR,"Dihedral list overflow, boost fix_mscg max");
|
||||||
|
partners_dihedral[j-1][n_partners_dihedral[j-1]*3] = i-1;
|
||||||
|
partners_dihedral[j-1][n_partners_dihedral[j-1]*3+1] = k-1;
|
||||||
|
partners_dihedral[j-1][n_partners_dihedral[j-1]*3+2] = l-1;
|
||||||
|
partners_dihedral[l-1][n_partners_dihedral[l-1]*3] = k-1;
|
||||||
|
partners_dihedral[l-1][n_partners_dihedral[l-1]*3+1] = i-1;
|
||||||
|
partners_dihedral[l-1][n_partners_dihedral[l-1]*3+2] = j-1;
|
||||||
|
n_partners_dihedral[j-1]++;
|
||||||
|
n_partners_dihedral[l-1]++;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// pass topology data to mscg code and run startup
|
||||||
|
|
||||||
|
fprintf(screen,"Initializing MSCG with topology data ...\n");
|
||||||
|
if (range_flag)
|
||||||
|
mscg_struct = rangefinder_startup_part1(mscg_struct);
|
||||||
|
else
|
||||||
|
mscg_struct = mscg_startup_part1(mscg_struct);
|
||||||
|
|
||||||
|
n_frames = get_n_frames(mscg_struct);
|
||||||
|
block_size = get_block_size(mscg_struct);
|
||||||
|
|
||||||
|
mscg_struct =
|
||||||
|
setup_topology_and_frame(mscg_struct,n_cg_sites,n_cg_types,type_names,
|
||||||
|
cg_site_types,box_half_lengths);
|
||||||
|
mscg_struct =
|
||||||
|
set_bond_topology(mscg_struct,partners_bond,n_partners_bond);
|
||||||
|
mscg_struct =
|
||||||
|
set_angle_topology(mscg_struct,partners_angle,n_partners_angle);
|
||||||
|
mscg_struct =
|
||||||
|
set_dihedral_topology(mscg_struct,partners_dihedral,n_partners_dihedral);
|
||||||
|
mscg_struct =
|
||||||
|
generate_exclusion_topology(mscg_struct);
|
||||||
|
|
||||||
|
if (range_flag)
|
||||||
|
mscg_struct = rangefinder_startup_part2(mscg_struct);
|
||||||
|
else
|
||||||
|
mscg_struct = mscg_startup_part2(mscg_struct);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMSCG::init()
|
||||||
|
{
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
double **force = atom->f;
|
||||||
|
int i;
|
||||||
|
|
||||||
|
// forces are reset to 0 before pre_force, saved here
|
||||||
|
// init called for each frame of dump in rerun command
|
||||||
|
|
||||||
|
for (i = 0; i < nlocal; i++) {
|
||||||
|
f[i][0] = force[i][0];
|
||||||
|
f[i][1] = force[i][1];
|
||||||
|
f[i][2] = force[i][2];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMSCG::end_of_step()
|
||||||
|
{
|
||||||
|
if (domain->triclinic == 1)
|
||||||
|
error->all(FLERR,"Fix mscg does not yet support triclinic geometries");
|
||||||
|
|
||||||
|
int natoms = atom->natoms;
|
||||||
|
int nlocal = atom->nlocal;
|
||||||
|
tagint *tag = atom->tag;
|
||||||
|
double **x = atom->x;
|
||||||
|
double *prd_half = domain->prd_half;
|
||||||
|
int i,ii,j;
|
||||||
|
|
||||||
|
// trajectory information
|
||||||
|
|
||||||
|
for (ii = 0; ii < nlocal; ii++) {
|
||||||
|
i = tag[ii];
|
||||||
|
for (j = 0; j < 3; j++) {
|
||||||
|
x1d[(i-1)*3+j] = x[ii][j];
|
||||||
|
f1d[(i-1)*3+j] = f[ii][j];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
// pass x,f to mscg to update matrix
|
||||||
|
|
||||||
|
nframes++;
|
||||||
|
if (range_flag)
|
||||||
|
mscg_struct = rangefinder_process_frame(mscg_struct,x1d,f1d);
|
||||||
|
else
|
||||||
|
mscg_struct = mscg_process_frame(mscg_struct,x1d,f1d);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void FixMSCG::post_run()
|
||||||
|
{
|
||||||
|
// call mscg to solve matrix and generate output
|
||||||
|
|
||||||
|
fprintf(screen,"Finalizing MSCG ...\n");
|
||||||
|
|
||||||
|
if (nframes != n_frames)
|
||||||
|
error->warning(FLERR,"Fix mscg n_frames is inconsistent with control.in");
|
||||||
|
if (nframes % block_size != 0)
|
||||||
|
error->warning(FLERR,"Fix mscg n_frames is not divisible by "
|
||||||
|
"block_size in control.in");
|
||||||
|
|
||||||
|
if (range_flag)
|
||||||
|
rangefinder_solve_and_output(mscg_struct);
|
||||||
|
else
|
||||||
|
mscg_solve_and_output(mscg_struct);
|
||||||
|
}
|
||||||
91
src/MSCG/fix_mscg.h
Normal file
91
src/MSCG/fix_mscg.h
Normal file
@ -0,0 +1,91 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef FIX_CLASS
|
||||||
|
|
||||||
|
FixStyle(mscg,FixMSCG)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_FIX_MSCG_H
|
||||||
|
#define LMP_FIX_MSCG_H
|
||||||
|
|
||||||
|
#include "fix.h"
|
||||||
|
#include "mscg.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
class FixMSCG : public Fix {
|
||||||
|
public:
|
||||||
|
FixMSCG(class LAMMPS *, int, char **);
|
||||||
|
~FixMSCG();
|
||||||
|
int setmask();
|
||||||
|
void post_constructor();
|
||||||
|
void init();
|
||||||
|
void end_of_step();
|
||||||
|
void post_run();
|
||||||
|
|
||||||
|
private:
|
||||||
|
int range_flag,name_flag,me,nprocs;
|
||||||
|
int nframes,n_frames,block_size,n_cg_sites,n_cg_types,*cg_site_types;
|
||||||
|
int max_partners_bond,max_partners_angle,max_partners_dihedral;
|
||||||
|
unsigned *n_partners_bond,*n_partners_angle,*n_partners_dihedral;
|
||||||
|
unsigned **partners_bond,**partners_angle,**partners_dihedral;
|
||||||
|
double *x1d,*f1d,**f;
|
||||||
|
double box_half_lengths[3];
|
||||||
|
char **type_names;
|
||||||
|
void *mscg_struct;
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: Illegal ... command
|
||||||
|
|
||||||
|
Self-explanatory. Check the input script syntax and compare to the
|
||||||
|
documentation for the command. You can use -echo screen as a
|
||||||
|
command-line option when running LAMMPS to see the offending line.
|
||||||
|
|
||||||
|
E: Fix mscg does not yet support mpi
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Fix mscg does not yet support triclinic geometries
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
E: Bond/Angle/Dihedral list overflow, boost fix_mscg max
|
||||||
|
|
||||||
|
A site has more bond/angle/dihedral partners that the maximum and
|
||||||
|
has overflowed the bond/angle/dihedral partners list. Increase the
|
||||||
|
corresponding fix_mscg max arg.
|
||||||
|
|
||||||
|
W: Fix mscg n_frames is inconsistent with control.in
|
||||||
|
|
||||||
|
The control.in file read by the MSCG lib has a parameter n_frames
|
||||||
|
that should be equal to the number of frames processed by the
|
||||||
|
fix mscg command. If not equal, the fix will still run, but the
|
||||||
|
calculated residuals may be normalized incorrectly.
|
||||||
|
|
||||||
|
W: Fix mscg n_frames is not divisible by block_size in control.in
|
||||||
|
|
||||||
|
The control.in file read by the MSCG lib has a parameter block_size
|
||||||
|
that should be a divisor of the number of frames processed by the
|
||||||
|
fix mscg command. If not, the fix will still run, but some frames may
|
||||||
|
not be included in the MSCG calculations.
|
||||||
|
|
||||||
|
*/
|
||||||
@ -44,8 +44,8 @@ endif
|
|||||||
# Package variables
|
# Package variables
|
||||||
|
|
||||||
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
|
PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
|
||||||
granular kim \
|
granular kim kokkos kspace manybody mc meam misc molecule \
|
||||||
kokkos kspace manybody mc meam misc molecule mpiio opt peri poems \
|
mpiio mscg opt peri poems \
|
||||||
python qeq reax replica rigid shock snap srd voronoi
|
python qeq reax replica rigid shock snap srd voronoi
|
||||||
|
|
||||||
PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
|
PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
|
||||||
@ -55,7 +55,7 @@ PACKUSER = user-atc user-awpmd user-cg-cmm user-colvars \
|
|||||||
user-quip user-reaxc user-smd user-smtbq user-sph user-tally \
|
user-quip user-reaxc user-smd user-smtbq user-sph user-tally \
|
||||||
user-vtk
|
user-vtk
|
||||||
|
|
||||||
PACKLIB = compress gpu kim kokkos meam mpiio poems python reax voronoi \
|
PACKLIB = compress gpu kim kokkos meam mpiio mscg poems python reax voronoi \
|
||||||
user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
|
user-atc user-awpmd user-colvars user-h5md user-lb user-molfile \
|
||||||
user-nc-dump user-qmmm user-quip user-smd user-vtk
|
user-nc-dump user-qmmm user-quip user-smd user-vtk
|
||||||
|
|
||||||
|
|||||||
46
src/USER-INTEL/TEST/in.intel.eam
Normal file
46
src/USER-INTEL/TEST/in.intel.eam
Normal file
@ -0,0 +1,46 @@
|
|||||||
|
# bulk Cu lattice
|
||||||
|
variable w index 10 # Warmup Timesteps
|
||||||
|
variable t index 3100 # Main Run Timesteps
|
||||||
|
variable m index 1 # Main Run Timestep Multiplier
|
||||||
|
variable n index 0 # Use NUMA Mapping for Multi-Node
|
||||||
|
variable b index 3 # Neighbor binsize
|
||||||
|
variable p index 0 # Use Power Measurement
|
||||||
|
|
||||||
|
variable x index 4
|
||||||
|
variable y index 2
|
||||||
|
variable z index 2
|
||||||
|
|
||||||
|
variable rr equal floor($t*$m)
|
||||||
|
variable root getenv LMP_ROOT
|
||||||
|
|
||||||
|
if "$n > 0" then "processors * * * grid numa"
|
||||||
|
|
||||||
|
variable xx equal 20*$x
|
||||||
|
variable yy equal 20*$y
|
||||||
|
variable zz equal 20*$z
|
||||||
|
|
||||||
|
units metal
|
||||||
|
atom_style atomic
|
||||||
|
|
||||||
|
lattice fcc 3.615
|
||||||
|
region box block 0 ${xx} 0 ${yy} 0 ${zz}
|
||||||
|
create_box 1 box
|
||||||
|
create_atoms 1 box
|
||||||
|
|
||||||
|
pair_style eam
|
||||||
|
pair_coeff 1 1 ${root}/bench/Cu_u3.eam
|
||||||
|
|
||||||
|
velocity all create 1600.0 376847 loop geom
|
||||||
|
|
||||||
|
neighbor 1.0 bin
|
||||||
|
neigh_modify every 1 delay 5 check yes
|
||||||
|
|
||||||
|
fix 1 all nve
|
||||||
|
|
||||||
|
timestep 0.005
|
||||||
|
thermo 50
|
||||||
|
|
||||||
|
if "$p > 0" then "run_style verlet/power"
|
||||||
|
|
||||||
|
if "$w > 0" then "run $w"
|
||||||
|
run ${rr}
|
||||||
788
src/USER-INTEL/pair_eam_intel.cpp
Normal file
788
src/USER-INTEL/pair_eam_intel.cpp
Normal file
@ -0,0 +1,788 @@
|
|||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
Contributing authors: W. Michael Brown (Intel)
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#include <math.h>
|
||||||
|
#include <stdio.h>
|
||||||
|
#include <stdlib.h>
|
||||||
|
#include <string.h>
|
||||||
|
#include "pair_eam_intel.h"
|
||||||
|
#include "atom.h"
|
||||||
|
#include "force.h"
|
||||||
|
#include "comm.h"
|
||||||
|
#include "neighbor.h"
|
||||||
|
#include "neigh_list.h"
|
||||||
|
#include "neigh_request.h"
|
||||||
|
#include "memory.h"
|
||||||
|
#include "error.h"
|
||||||
|
#include "suffix.h"
|
||||||
|
|
||||||
|
using namespace LAMMPS_NS;
|
||||||
|
|
||||||
|
#define MAXLINE 1024
|
||||||
|
|
||||||
|
#define FC_PACKED1_T typename ForceConst<flt_t>::fc_packed1
|
||||||
|
#define FC_PACKED2_T typename ForceConst<flt_t>::fc_packed2
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
PairEAMIntel::PairEAMIntel(LAMMPS *lmp) : PairEAM(lmp)
|
||||||
|
{
|
||||||
|
suffix_flag |= Suffix::INTEL;
|
||||||
|
fp_float = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
PairEAMIntel::~PairEAMIntel()
|
||||||
|
{
|
||||||
|
memory->destroy(fp_float);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairEAMIntel::compute(int eflag, int vflag)
|
||||||
|
{
|
||||||
|
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
|
||||||
|
compute<float,double>(eflag, vflag, fix->get_mixed_buffers(),
|
||||||
|
force_const_single);
|
||||||
|
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
|
||||||
|
compute<double,double>(eflag, vflag, fix->get_double_buffers(),
|
||||||
|
force_const_double);
|
||||||
|
else
|
||||||
|
compute<float,float>(eflag, vflag, fix->get_single_buffers(),
|
||||||
|
force_const_single);
|
||||||
|
|
||||||
|
fix->balance_stamp();
|
||||||
|
vflag_fdotr = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
template <class flt_t, class acc_t>
|
||||||
|
void PairEAMIntel::compute(int eflag, int vflag,
|
||||||
|
IntelBuffers<flt_t,acc_t> *buffers,
|
||||||
|
const ForceConst<flt_t> &fc)
|
||||||
|
{
|
||||||
|
if (eflag || vflag) {
|
||||||
|
ev_setup(eflag, vflag);
|
||||||
|
} else evflag = vflag_fdotr = 0;
|
||||||
|
|
||||||
|
const int inum = list->inum;
|
||||||
|
const int nthreads = comm->nthreads;
|
||||||
|
const int host_start = fix->host_start_pair();
|
||||||
|
const int offload_end = fix->offload_end_pair();
|
||||||
|
const int ago = neighbor->ago;
|
||||||
|
|
||||||
|
if (ago != 0 && fix->separate_buffers() == 0) {
|
||||||
|
fix->start_watch(TIME_PACK);
|
||||||
|
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
#pragma omp parallel default(none) shared(eflag,vflag,buffers,fc)
|
||||||
|
#endif
|
||||||
|
{
|
||||||
|
int ifrom, ito, tid;
|
||||||
|
IP_PRE_omp_range_id_align(ifrom, ito, tid, atom->nlocal + atom->nghost,
|
||||||
|
nthreads, sizeof(ATOM_T));
|
||||||
|
buffers->thr_pack(ifrom,ito,ago);
|
||||||
|
}
|
||||||
|
fix->stop_watch(TIME_PACK);
|
||||||
|
}
|
||||||
|
|
||||||
|
if (_onetype) {
|
||||||
|
if (evflag || vflag_fdotr) {
|
||||||
|
int ovflag = 0;
|
||||||
|
if (vflag_fdotr) ovflag = 2;
|
||||||
|
else if (vflag) ovflag = 1;
|
||||||
|
if (eflag) {
|
||||||
|
if (force->newton_pair) {
|
||||||
|
eval<1,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<1,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
} else {
|
||||||
|
eval<1,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<1,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (force->newton_pair) {
|
||||||
|
eval<1,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<1,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
} else {
|
||||||
|
eval<1,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<1,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (force->newton_pair) {
|
||||||
|
eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
|
||||||
|
} else {
|
||||||
|
eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (evflag || vflag_fdotr) {
|
||||||
|
int ovflag = 0;
|
||||||
|
if (vflag_fdotr) ovflag = 2;
|
||||||
|
else if (vflag) ovflag = 1;
|
||||||
|
if (eflag) {
|
||||||
|
if (force->newton_pair) {
|
||||||
|
eval<0,1,1,1>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,1,1,1>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
} else {
|
||||||
|
eval<0,1,1,0>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,1,1,0>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (force->newton_pair) {
|
||||||
|
eval<0,1,0,1>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,1,0,1>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
} else {
|
||||||
|
eval<0,1,0,0>(1, ovflag, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,1,0,0>(0, ovflag, buffers, fc, host_start, inum);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} else {
|
||||||
|
if (force->newton_pair) {
|
||||||
|
eval<0,0,0,1>(1, 0, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,0,0,1>(0, 0, buffers, fc, host_start, inum);
|
||||||
|
} else {
|
||||||
|
eval<0,0,0,0>(1, 0, buffers, fc, 0, offload_end);
|
||||||
|
eval<0,0,0,0>(0, 0, buffers, fc, host_start, inum);
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t,
|
||||||
|
class acc_t>
|
||||||
|
void PairEAMIntel::eval(const int offload, const int vflag,
|
||||||
|
IntelBuffers<flt_t,acc_t> *buffers,
|
||||||
|
const ForceConst<flt_t> &fc,
|
||||||
|
const int astart, const int aend)
|
||||||
|
{
|
||||||
|
const int inum = aend - astart;
|
||||||
|
if (inum == 0) return;
|
||||||
|
|
||||||
|
flt_t *fp_f;
|
||||||
|
if (atom->nmax > nmax) {
|
||||||
|
memory->destroy(rho);
|
||||||
|
memory->destroy(fp);
|
||||||
|
nmax = atom->nmax;
|
||||||
|
int edge = (nmax * sizeof(acc_t)) % INTEL_DATA_ALIGN;
|
||||||
|
if (edge) nmax += (INTEL_DATA_ALIGN - edge) / sizeof(acc_t);
|
||||||
|
memory->create(rho,nmax*comm->nthreads,"pair:rho");
|
||||||
|
memory->create(fp,nmax,"pair:fp");
|
||||||
|
// Use single precision allocation for single/mixed mode
|
||||||
|
// Keep double version for single and swap_eam
|
||||||
|
if (sizeof(flt_t)==sizeof(float)) {
|
||||||
|
memory->destroy(fp_float);
|
||||||
|
memory->create(fp_float,nmax,"pair::fp_float");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (sizeof(flt_t)==sizeof(float))
|
||||||
|
fp_f = (flt_t *)fp_float;
|
||||||
|
else
|
||||||
|
fp_f = (flt_t *)fp;
|
||||||
|
|
||||||
|
|
||||||
|
int nlocal, nall, minlocal;
|
||||||
|
fix->get_buffern(offload, nlocal, nall, minlocal);
|
||||||
|
|
||||||
|
const int ago = neighbor->ago;
|
||||||
|
IP_PRE_pack_separate_buffers(fix, buffers, ago, offload, nlocal, nall);
|
||||||
|
|
||||||
|
ATOM_T * _noalias const x = buffers->get_x(offload);
|
||||||
|
|
||||||
|
const int * _noalias const numneigh = list->numneigh;
|
||||||
|
const int * _noalias const cnumneigh = buffers->cnumneigh(list);
|
||||||
|
const int * _noalias const firstneigh = buffers->firstneigh(list);
|
||||||
|
const FC_PACKED1_T * _noalias const rhor_spline_f = fc.rhor_spline_f;
|
||||||
|
const FC_PACKED1_T * _noalias const rhor_spline_e = fc.rhor_spline_e;
|
||||||
|
const FC_PACKED2_T * _noalias const z2r_spline_t = fc.z2r_spline_t;
|
||||||
|
const FC_PACKED1_T * _noalias const frho_spline_f = fc.frho_spline_f;
|
||||||
|
const FC_PACKED1_T * _noalias const frho_spline_e = fc.frho_spline_e;
|
||||||
|
const flt_t * _noalias const scale_f = fc.scale_f[0];
|
||||||
|
|
||||||
|
const int ntypes = atom->ntypes + 1;
|
||||||
|
const int eatom = this->eflag_atom;
|
||||||
|
|
||||||
|
// Determine how much data to transfer
|
||||||
|
int x_size, q_size, f_stride, ev_size, separate_flag;
|
||||||
|
IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
|
||||||
|
buffers, offload, fix, separate_flag,
|
||||||
|
x_size, q_size, ev_size, f_stride);
|
||||||
|
|
||||||
|
int tc;
|
||||||
|
FORCE_T * _noalias f_start;
|
||||||
|
acc_t * _noalias ev_global;
|
||||||
|
IP_PRE_get_buffers(offload, buffers, fix, tc, f_start, ev_global);
|
||||||
|
const int nthreads = tc;
|
||||||
|
int *overflow = fix->get_off_overflow_flag();
|
||||||
|
|
||||||
|
const flt_t frdr = rdr;
|
||||||
|
const flt_t frdrho = rdrho;
|
||||||
|
const flt_t frhomax = rhomax;
|
||||||
|
const flt_t fcutforcesq = cutforcesq;
|
||||||
|
const int istride = fc.rhor_istride();
|
||||||
|
const int jstride = fc.rhor_jstride();
|
||||||
|
const int fstride = fc.frho_stride();
|
||||||
|
|
||||||
|
{
|
||||||
|
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
|
||||||
|
*timer_compute = MIC_Wtime();
|
||||||
|
#endif
|
||||||
|
|
||||||
|
IP_PRE_repack_for_offload(NEWTON_PAIR, separate_flag, nlocal, nall,
|
||||||
|
f_stride, x, 0);
|
||||||
|
|
||||||
|
acc_t oevdwl, ov0, ov1, ov2, ov3, ov4, ov5;
|
||||||
|
if (EVFLAG) {
|
||||||
|
oevdwl = (acc_t)0;
|
||||||
|
if (vflag) ov0 = ov1 = ov2 = ov3 = ov4 = ov5 = (acc_t)0;
|
||||||
|
}
|
||||||
|
|
||||||
|
// loop over neighbors of my atoms
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
#pragma omp parallel default(none) \
|
||||||
|
shared(fp_f, f_start,f_stride,nlocal,nall,minlocal) \
|
||||||
|
reduction(+:oevdwl,ov0,ov1,ov2,ov3,ov4,ov5)
|
||||||
|
#endif
|
||||||
|
{
|
||||||
|
int iifrom, iito, tid;
|
||||||
|
IP_PRE_omp_range_id_vec(iifrom, iito, tid, inum, nthreads,
|
||||||
|
INTEL_VECTOR_WIDTH);
|
||||||
|
iifrom += astart;
|
||||||
|
iito += astart;
|
||||||
|
|
||||||
|
FORCE_T * _noalias const f = f_start - minlocal + (tid * f_stride);
|
||||||
|
double * _noalias const trho = rho + tid*nmax;
|
||||||
|
if (NEWTON_PAIR)
|
||||||
|
memset(trho, 0, nall * sizeof(double));
|
||||||
|
else
|
||||||
|
memset(trho, 0, nlocal * sizeof(double));
|
||||||
|
|
||||||
|
flt_t oscale;
|
||||||
|
int rhor_joff, frho_ioff;
|
||||||
|
if (ONETYPE) {
|
||||||
|
const int ptr_off=_onetype * ntypes + _onetype;
|
||||||
|
oscale = scale_f[ptr_off];
|
||||||
|
int rhor_ioff = istride * _onetype;
|
||||||
|
rhor_joff = rhor_ioff + _onetype * jstride;
|
||||||
|
frho_ioff = fstride * _onetype;
|
||||||
|
}
|
||||||
|
for (int i = iifrom; i < iito; ++i) {
|
||||||
|
int itype, rhor_ioff;
|
||||||
|
if (!ONETYPE) {
|
||||||
|
itype = x[i].w;
|
||||||
|
rhor_ioff = istride * itype;
|
||||||
|
}
|
||||||
|
const int * _noalias const jlist = firstneigh + cnumneigh[i];
|
||||||
|
const int jnum = numneigh[i];
|
||||||
|
|
||||||
|
const flt_t xtmp = x[i].x;
|
||||||
|
const flt_t ytmp = x[i].y;
|
||||||
|
const flt_t ztmp = x[i].z;
|
||||||
|
|
||||||
|
acc_t rhoi = (acc_t)0.0;
|
||||||
|
#if defined(LMP_SIMD_COMPILER)
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma simd reduction(+:rhoi)
|
||||||
|
#endif
|
||||||
|
for (int jj = 0; jj < jnum; jj++) {
|
||||||
|
int j, jtype;
|
||||||
|
j = jlist[jj] & NEIGHMASK;
|
||||||
|
|
||||||
|
const flt_t delx = xtmp - x[j].x;
|
||||||
|
const flt_t dely = ytmp - x[j].y;
|
||||||
|
const flt_t delz = ztmp - x[j].z;
|
||||||
|
const flt_t rsq = delx*delx + dely*dely + delz*delz;
|
||||||
|
|
||||||
|
if (rsq < fcutforcesq) {
|
||||||
|
if (!ONETYPE) jtype = x[j].w;
|
||||||
|
flt_t p = sqrt(rsq)*frdr + (flt_t)1.0;
|
||||||
|
int m = static_cast<int> (p);
|
||||||
|
m = MIN(m,nr-1);
|
||||||
|
p -= m;
|
||||||
|
p = MIN(p,(flt_t)1.0);
|
||||||
|
if (!ONETYPE)
|
||||||
|
rhor_joff = rhor_ioff + jtype * jstride;
|
||||||
|
const int joff = rhor_joff + m;
|
||||||
|
flt_t ra;
|
||||||
|
ra = ((rhor_spline_e[joff].a*p + rhor_spline_e[joff].b) * p +
|
||||||
|
rhor_spline_e[joff].c) * p + rhor_spline_e[joff].d;
|
||||||
|
rhoi += ra;
|
||||||
|
if (NEWTON_PAIR || j < nlocal) {
|
||||||
|
if (!ONETYPE) {
|
||||||
|
const int ioff = jtype * istride + itype * jstride + m;
|
||||||
|
ra = ((rhor_spline_e[ioff].a*p + rhor_spline_e[ioff].b)*p +
|
||||||
|
rhor_spline_e[ioff].c) * p + rhor_spline_e[ioff].d;
|
||||||
|
}
|
||||||
|
trho[j] += ra;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
} // for jj
|
||||||
|
trho[i] += rhoi;
|
||||||
|
} // for i
|
||||||
|
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
if (nthreads > 1) {
|
||||||
|
#pragma omp barrier
|
||||||
|
if (tid == 0) {
|
||||||
|
int rcount;
|
||||||
|
if (NEWTON_PAIR) rcount = nall;
|
||||||
|
else rcount = nlocal;
|
||||||
|
if (nthreads == 2) {
|
||||||
|
double *trho2 = rho + nmax;
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma simd
|
||||||
|
for (int n = 0; n < rcount; n++)
|
||||||
|
rho[n] += trho2[n];
|
||||||
|
} else if (nthreads == 4) {
|
||||||
|
double *trho2 = rho + nmax;
|
||||||
|
double *trho3 = trho2 + nmax;
|
||||||
|
double *trho4 = trho3 + nmax;
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma simd
|
||||||
|
for (int n = 0; n < rcount; n++)
|
||||||
|
rho[n] += trho2[n] + trho3[n] + trho4[n];
|
||||||
|
} else {
|
||||||
|
double *trhon = rho + nmax;
|
||||||
|
for (int t = 1; t < nthreads; t++) {
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma simd
|
||||||
|
for (int n = 0; n < rcount; n++)
|
||||||
|
rho[n] += trhon[n];
|
||||||
|
trhon += nmax;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
#endif
|
||||||
|
|
||||||
|
// communicate and sum densities
|
||||||
|
|
||||||
|
if (NEWTON_PAIR) {
|
||||||
|
if (tid == 0)
|
||||||
|
comm->reverse_comm_pair(this);
|
||||||
|
}
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
#pragma omp barrier
|
||||||
|
#endif
|
||||||
|
|
||||||
|
// fp = derivative of embedding energy at each atom
|
||||||
|
// phi = embedding energy at each atom
|
||||||
|
// if rho > rhomax (e.g. due to close approach of two atoms),
|
||||||
|
// will exceed table, so add linear term to conserve energy
|
||||||
|
|
||||||
|
acc_t tevdwl;
|
||||||
|
if (EFLAG) tevdwl = (acc_t)0.0;
|
||||||
|
|
||||||
|
#if defined(LMP_SIMD_COMPILER)
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma simd reduction(+:tevdwl)
|
||||||
|
#endif
|
||||||
|
for (int i = iifrom; i < iito; ++i) {
|
||||||
|
int itype;
|
||||||
|
if (!ONETYPE) itype = x[i].w;
|
||||||
|
flt_t p = rho[i]*frdrho + (flt_t)1.0;
|
||||||
|
int m = static_cast<int> (p);
|
||||||
|
m = MAX(1,MIN(m,nrho-1));
|
||||||
|
p -= m;
|
||||||
|
p = MIN(p,(flt_t)1.0);
|
||||||
|
if (!ONETYPE) frho_ioff = itype * fstride;
|
||||||
|
const int ioff = frho_ioff + m;
|
||||||
|
fp_f[i] = (frho_spline_f[ioff].a*p + frho_spline_f[ioff].b)*p +
|
||||||
|
frho_spline_f[ioff].c;
|
||||||
|
if (EFLAG) {
|
||||||
|
flt_t phi = ((frho_spline_e[ioff].a*p + frho_spline_e[ioff].b)*p +
|
||||||
|
frho_spline_e[ioff].c)*p + frho_spline_e[ioff].d;
|
||||||
|
if (rho[i] > frhomax) phi += fp_f[i] * (rho[i]-frhomax);
|
||||||
|
if (!ONETYPE) {
|
||||||
|
const int ptr_off=itype*ntypes + itype;
|
||||||
|
oscale = scale_f[ptr_off];
|
||||||
|
}
|
||||||
|
phi *= oscale;
|
||||||
|
tevdwl += phi;
|
||||||
|
if (eatom) f[i].w += phi;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (EFLAG) oevdwl += tevdwl;
|
||||||
|
|
||||||
|
|
||||||
|
// communicate derivative of embedding function
|
||||||
|
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
#pragma omp barrier
|
||||||
|
#endif
|
||||||
|
|
||||||
|
if (tid == 0) {
|
||||||
|
comm->forward_comm_pair(this);
|
||||||
|
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
|
||||||
|
} else
|
||||||
|
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
|
||||||
|
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
#pragma omp barrier
|
||||||
|
#endif
|
||||||
|
|
||||||
|
// compute forces on each atom
|
||||||
|
// loop over neighbors of my atoms
|
||||||
|
|
||||||
|
for (int i = iifrom; i < iito; ++i) {
|
||||||
|
int itype, rhor_ioff;
|
||||||
|
const flt_t * _noalias scale_fi;
|
||||||
|
if (!ONETYPE) {
|
||||||
|
itype = x[i].w;
|
||||||
|
rhor_ioff = istride * itype;
|
||||||
|
scale_fi = scale_f + itype*ntypes;
|
||||||
|
}
|
||||||
|
const int * _noalias const jlist = firstneigh + cnumneigh[i];
|
||||||
|
const int jnum = numneigh[i];
|
||||||
|
|
||||||
|
acc_t fxtmp, fytmp, fztmp, fwtmp;
|
||||||
|
acc_t sevdwl, sv0, sv1, sv2, sv3, sv4, sv5;
|
||||||
|
|
||||||
|
const flt_t xtmp = x[i].x;
|
||||||
|
const flt_t ytmp = x[i].y;
|
||||||
|
const flt_t ztmp = x[i].z;
|
||||||
|
fxtmp = fytmp = fztmp = (acc_t)0;
|
||||||
|
if (EVFLAG) {
|
||||||
|
if (EFLAG) fwtmp = sevdwl = (acc_t)0;
|
||||||
|
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
|
||||||
|
}
|
||||||
|
|
||||||
|
#if defined(LMP_SIMD_COMPILER)
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, \
|
||||||
|
sv0, sv1, sv2, sv3, sv4, sv5)
|
||||||
|
#endif
|
||||||
|
for (int jj = 0; jj < jnum; jj++) {
|
||||||
|
int j, jtype;
|
||||||
|
j = jlist[jj] & NEIGHMASK;
|
||||||
|
|
||||||
|
const flt_t delx = xtmp - x[j].x;
|
||||||
|
const flt_t dely = ytmp - x[j].y;
|
||||||
|
const flt_t delz = ztmp - x[j].z;
|
||||||
|
const flt_t rsq = delx*delx + dely*dely + delz*delz;
|
||||||
|
|
||||||
|
|
||||||
|
if (rsq < fcutforcesq) {
|
||||||
|
if (!ONETYPE) jtype = x[j].w;
|
||||||
|
const flt_t r = sqrt(rsq);
|
||||||
|
flt_t p = r*frdr + (flt_t)1.0;
|
||||||
|
int m = static_cast<int> (p);
|
||||||
|
m = MIN(m,nr-1);
|
||||||
|
p -= m;
|
||||||
|
p = MIN(p,(flt_t)1.0);
|
||||||
|
if (!ONETYPE)
|
||||||
|
rhor_joff = rhor_ioff + jtype * jstride;
|
||||||
|
const int joff = rhor_joff + m;
|
||||||
|
const flt_t rhojp = (rhor_spline_f[joff].a*p +
|
||||||
|
rhor_spline_f[joff].b)*p +
|
||||||
|
rhor_spline_f[joff].c;
|
||||||
|
flt_t rhoip;
|
||||||
|
if (!ONETYPE) {
|
||||||
|
const int ioff = jtype * istride + itype * jstride + m;
|
||||||
|
rhoip = (rhor_spline_f[ioff].a*p + rhor_spline_f[ioff].b)*p +
|
||||||
|
rhor_spline_f[ioff].c;
|
||||||
|
} else
|
||||||
|
rhoip = rhojp;
|
||||||
|
const flt_t z2p = (z2r_spline_t[joff].a*p +
|
||||||
|
z2r_spline_t[joff].b)*p +
|
||||||
|
z2r_spline_t[joff].c;
|
||||||
|
const flt_t z2 = ((z2r_spline_t[joff].d*p +
|
||||||
|
z2r_spline_t[joff].e)*p +
|
||||||
|
z2r_spline_t[joff].f)*p +
|
||||||
|
z2r_spline_t[joff].g;
|
||||||
|
|
||||||
|
const flt_t recip = (flt_t)1.0/r;
|
||||||
|
const flt_t phi = z2*recip;
|
||||||
|
const flt_t phip = z2p*recip - phi*recip;
|
||||||
|
const flt_t psip = fp_f[i]*rhojp + fp_f[j]*rhoip + phip;
|
||||||
|
if (!ONETYPE)
|
||||||
|
oscale = scale_fi[jtype];
|
||||||
|
const flt_t fpair = -oscale*psip*recip;
|
||||||
|
|
||||||
|
fxtmp += delx*fpair;
|
||||||
|
fytmp += dely*fpair;
|
||||||
|
fztmp += delz*fpair;
|
||||||
|
if (NEWTON_PAIR || j < nlocal) {
|
||||||
|
f[j].x -= delx*fpair;
|
||||||
|
f[j].y -= dely*fpair;
|
||||||
|
f[j].z -= delz*fpair;
|
||||||
|
}
|
||||||
|
|
||||||
|
if (EVFLAG) {
|
||||||
|
flt_t ev_pre = (flt_t)0;
|
||||||
|
if (NEWTON_PAIR || i<nlocal)
|
||||||
|
ev_pre += (flt_t)0.5;
|
||||||
|
if (NEWTON_PAIR || j<nlocal)
|
||||||
|
ev_pre += (flt_t)0.5;
|
||||||
|
|
||||||
|
if (EFLAG) {
|
||||||
|
const flt_t evdwl = oscale*phi;
|
||||||
|
sevdwl += ev_pre * evdwl;
|
||||||
|
if (eatom) {
|
||||||
|
if (NEWTON_PAIR || i < nlocal)
|
||||||
|
fwtmp += (flt_t)0.5 * evdwl;
|
||||||
|
if (NEWTON_PAIR || j < nlocal)
|
||||||
|
f[j].w += (flt_t)0.5 * evdwl;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
|
||||||
|
delx, dely, delz);
|
||||||
|
}
|
||||||
|
} // if rsq
|
||||||
|
} // for jj
|
||||||
|
f[i].x += fxtmp;
|
||||||
|
f[i].y += fytmp;
|
||||||
|
f[i].z += fztmp;
|
||||||
|
|
||||||
|
IP_PRE_ev_tally_atom(EVFLAG, EFLAG, vflag, f, fwtmp);
|
||||||
|
} // for i
|
||||||
|
|
||||||
|
if (vflag == 2) {
|
||||||
|
#if defined(_OPENMP)
|
||||||
|
#pragma omp barrier
|
||||||
|
#endif
|
||||||
|
IP_PRE_fdotr_acc_force(NEWTON_PAIR, EVFLAG, EFLAG, vflag, eatom, nall,
|
||||||
|
nlocal, minlocal, nthreads, f_start, f_stride,
|
||||||
|
x, offload);
|
||||||
|
}
|
||||||
|
|
||||||
|
} /// omp
|
||||||
|
if (EVFLAG) {
|
||||||
|
if (EFLAG) {
|
||||||
|
ev_global[0] = oevdwl;
|
||||||
|
ev_global[1] = (acc_t)0.0;
|
||||||
|
}
|
||||||
|
if (vflag) {
|
||||||
|
ev_global[2] = ov0;
|
||||||
|
ev_global[3] = ov1;
|
||||||
|
ev_global[4] = ov2;
|
||||||
|
ev_global[5] = ov3;
|
||||||
|
ev_global[6] = ov4;
|
||||||
|
ev_global[7] = ov5;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
#if defined(__MIC__) && defined(_LMP_INTEL_OFFLOAD)
|
||||||
|
*timer_compute = MIC_Wtime() - *timer_compute;
|
||||||
|
#endif
|
||||||
|
}
|
||||||
|
|
||||||
|
if (offload)
|
||||||
|
fix->stop_watch(TIME_OFFLOAD_LATENCY);
|
||||||
|
else
|
||||||
|
fix->stop_watch(TIME_HOST_PAIR);
|
||||||
|
|
||||||
|
if (EVFLAG)
|
||||||
|
fix->add_result_array(f_start, ev_global, offload, eatom, 0, vflag);
|
||||||
|
else
|
||||||
|
fix->add_result_array(f_start, 0, offload);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ----------------------------------------------------------------------
|
||||||
|
init specific to this pair style
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairEAMIntel::init_style()
|
||||||
|
{
|
||||||
|
PairEAM::init_style();
|
||||||
|
neighbor->requests[neighbor->nrequest-1]->intel = 1;
|
||||||
|
|
||||||
|
int ifix = modify->find_fix("package_intel");
|
||||||
|
if (ifix < 0)
|
||||||
|
error->all(FLERR,
|
||||||
|
"The 'package intel' command is required for /intel styles");
|
||||||
|
fix = static_cast<FixIntel *>(modify->fix[ifix]);
|
||||||
|
|
||||||
|
fix->pair_init_check();
|
||||||
|
#ifdef _LMP_INTEL_OFFLOAD
|
||||||
|
if (fix->offload_balance() != 0.0)
|
||||||
|
error->all(FLERR,
|
||||||
|
"Offload for eam/intel is not yet available. Set balance to 0.");
|
||||||
|
#endif
|
||||||
|
|
||||||
|
if (fix->precision() == FixIntel::PREC_MODE_MIXED)
|
||||||
|
pack_force_const(force_const_single, fix->get_mixed_buffers());
|
||||||
|
else if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
|
||||||
|
pack_force_const(force_const_double, fix->get_double_buffers());
|
||||||
|
else
|
||||||
|
pack_force_const(force_const_single, fix->get_single_buffers());
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
template <class flt_t, class acc_t>
|
||||||
|
void PairEAMIntel::pack_force_const(ForceConst<flt_t> &fc,
|
||||||
|
IntelBuffers<flt_t,acc_t> *buffers)
|
||||||
|
{
|
||||||
|
int tp1 = atom->ntypes + 1;
|
||||||
|
fc.set_ntypes(tp1,nr,nrho,memory,_cop);
|
||||||
|
buffers->set_ntypes(tp1);
|
||||||
|
flt_t **cutneighsq = buffers->get_cutneighsq();
|
||||||
|
|
||||||
|
// Repeat cutsq calculation because done after call to init_style
|
||||||
|
double cut, cutneigh;
|
||||||
|
for (int i = 1; i <= atom->ntypes; i++) {
|
||||||
|
for (int j = i; j <= atom->ntypes; j++) {
|
||||||
|
if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0)) {
|
||||||
|
cut = init_one(i,j);
|
||||||
|
cutneigh = cut + neighbor->skin;
|
||||||
|
cutsq[i][j] = cutsq[j][i] = cut*cut;
|
||||||
|
cutneighsq[i][j] = cutneighsq[j][i] = cutneigh * cutneigh;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
|
_onetype=-1;
|
||||||
|
double oldscale=-1;
|
||||||
|
for (int i = 1; i < tp1; i++) {
|
||||||
|
int ioff = i * fc.frho_stride();
|
||||||
|
for (int k = 0; k < nrho + 1; k++) {
|
||||||
|
fc.frho_spline_f[ioff + k].a = frho_spline[type2frho[i]][k][0];
|
||||||
|
fc.frho_spline_f[ioff + k].b = frho_spline[type2frho[i]][k][1];
|
||||||
|
fc.frho_spline_f[ioff + k].c = frho_spline[type2frho[i]][k][2];
|
||||||
|
fc.frho_spline_e[ioff + k].a = frho_spline[type2frho[i]][k][3];
|
||||||
|
fc.frho_spline_e[ioff + k].b = frho_spline[type2frho[i]][k][4];
|
||||||
|
fc.frho_spline_e[ioff + k].c = frho_spline[type2frho[i]][k][5];
|
||||||
|
fc.frho_spline_e[ioff + k].d = frho_spline[type2frho[i]][k][6];
|
||||||
|
}
|
||||||
|
ioff = i * fc.rhor_istride();
|
||||||
|
for (int j = 1; j < tp1; j++) {
|
||||||
|
fc.scale_f[i][j] = scale[i][j];
|
||||||
|
if (type2rhor[i][j] >= 0) {
|
||||||
|
const int joff = ioff + j * fc.rhor_jstride();
|
||||||
|
for (int k = 0; k < nr + 1; k++) {
|
||||||
|
if (type2rhor[j][i] != type2rhor[i][j])
|
||||||
|
_onetype = 0;
|
||||||
|
else if (_onetype < 0)
|
||||||
|
_onetype = i;
|
||||||
|
if (oldscale < 0)
|
||||||
|
oldscale = scale[i][j];
|
||||||
|
else
|
||||||
|
if (oldscale != scale[i][j])
|
||||||
|
_onetype = 0;
|
||||||
|
fc.rhor_spline_f[joff + k].a=rhor_spline[type2rhor[j][i]][k][0];
|
||||||
|
fc.rhor_spline_f[joff + k].b=rhor_spline[type2rhor[j][i]][k][1];
|
||||||
|
fc.rhor_spline_f[joff + k].c=rhor_spline[type2rhor[j][i]][k][2];
|
||||||
|
fc.rhor_spline_e[joff + k].a=rhor_spline[type2rhor[j][i]][k][3];
|
||||||
|
fc.rhor_spline_e[joff + k].b=rhor_spline[type2rhor[j][i]][k][4];
|
||||||
|
fc.rhor_spline_e[joff + k].c=rhor_spline[type2rhor[j][i]][k][5];
|
||||||
|
fc.rhor_spline_e[joff + k].d=rhor_spline[type2rhor[j][i]][k][6];
|
||||||
|
fc.z2r_spline_t[joff + k].a=z2r_spline[type2rhor[j][i]][k][0];
|
||||||
|
fc.z2r_spline_t[joff + k].b=z2r_spline[type2rhor[j][i]][k][1];
|
||||||
|
fc.z2r_spline_t[joff + k].c=z2r_spline[type2rhor[j][i]][k][2];
|
||||||
|
fc.z2r_spline_t[joff + k].d=z2r_spline[type2rhor[j][i]][k][3];
|
||||||
|
fc.z2r_spline_t[joff + k].e=z2r_spline[type2rhor[j][i]][k][4];
|
||||||
|
fc.z2r_spline_t[joff + k].f=z2r_spline[type2rhor[j][i]][k][5];
|
||||||
|
fc.z2r_spline_t[joff + k].g=z2r_spline[type2rhor[j][i]][k][6];
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
}
|
||||||
|
if (_onetype < 0) _onetype = 0;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
template <class flt_t>
|
||||||
|
void PairEAMIntel::ForceConst<flt_t>::set_ntypes(const int ntypes,
|
||||||
|
const int nr, const int nrho,
|
||||||
|
Memory *memory,
|
||||||
|
const int cop) {
|
||||||
|
if (ntypes != _ntypes || nr > _nr || nrho > _nrho) {
|
||||||
|
if (_ntypes > 0) {
|
||||||
|
_memory->destroy(rhor_spline_f);
|
||||||
|
_memory->destroy(rhor_spline_e);
|
||||||
|
_memory->destroy(frho_spline_f);
|
||||||
|
_memory->destroy(frho_spline_e);
|
||||||
|
_memory->destroy(z2r_spline_t);
|
||||||
|
_memory->destroy(scale_f);
|
||||||
|
}
|
||||||
|
if (ntypes > 0) {
|
||||||
|
_cop = cop;
|
||||||
|
_nr = nr + 1;
|
||||||
|
int edge = (_nr * sizeof(flt_t)) % INTEL_DATA_ALIGN;
|
||||||
|
if (edge) _nr += (INTEL_DATA_ALIGN - edge) / sizeof(flt_t);
|
||||||
|
memory->create(rhor_spline_f,ntypes*ntypes*_nr,"fc.rhor_spline_f");
|
||||||
|
memory->create(rhor_spline_e,ntypes*ntypes*_nr,"fc.rhor_spline_e");
|
||||||
|
memory->create(z2r_spline_t,ntypes*ntypes*_nr,"fc.z2r_spline_t");
|
||||||
|
_nrho = nrho + 1;
|
||||||
|
edge = (_nrho * sizeof(flt_t)) % INTEL_DATA_ALIGN;
|
||||||
|
if (edge) _nrho += (INTEL_DATA_ALIGN - edge) / sizeof(flt_t);
|
||||||
|
memory->create(frho_spline_f,ntypes*_nrho,"fc.frho_spline_f");
|
||||||
|
memory->create(frho_spline_e,ntypes*_nrho,"fc.frho_spline_e");
|
||||||
|
memory->create(scale_f,ntypes,ntypes,"fc.scale_f");
|
||||||
|
}
|
||||||
|
}
|
||||||
|
_ntypes = ntypes;
|
||||||
|
_memory = memory;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
|
||||||
|
int pbc_flag, int *pbc)
|
||||||
|
{
|
||||||
|
if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
|
||||||
|
return pack_forward_comm(n, list, buf, fp);
|
||||||
|
else
|
||||||
|
return pack_forward_comm(n, list, buf, fp_float);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf)
|
||||||
|
{
|
||||||
|
if (fix->precision() == FixIntel::PREC_MODE_DOUBLE)
|
||||||
|
unpack_forward_comm(n, first, buf, fp);
|
||||||
|
else
|
||||||
|
unpack_forward_comm(n, first, buf, fp_float);
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
template<class flt_t>
|
||||||
|
int PairEAMIntel::pack_forward_comm(int n, int *list, double *buf,
|
||||||
|
flt_t *fp_f)
|
||||||
|
{
|
||||||
|
int i,j,m;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
for (i = 0; i < n; i++) {
|
||||||
|
j = list[i];
|
||||||
|
buf[m++] = fp_f[j];
|
||||||
|
}
|
||||||
|
return m;
|
||||||
|
}
|
||||||
|
|
||||||
|
/* ---------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
template<class flt_t>
|
||||||
|
void PairEAMIntel::unpack_forward_comm(int n, int first, double *buf,
|
||||||
|
flt_t *fp_f)
|
||||||
|
{
|
||||||
|
int i,m,last;
|
||||||
|
|
||||||
|
m = 0;
|
||||||
|
last = first + n;
|
||||||
|
for (i = first; i < last; i++) fp_f[i] = buf[m++];
|
||||||
|
}
|
||||||
|
|
||||||
107
src/USER-INTEL/pair_eam_intel.h
Normal file
107
src/USER-INTEL/pair_eam_intel.h
Normal file
@ -0,0 +1,107 @@
|
|||||||
|
/* -*- c++ -*- ----------------------------------------------------------
|
||||||
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||||
|
http://lammps.sandia.gov, Sandia National Laboratories
|
||||||
|
Steve Plimpton, sjplimp@sandia.gov
|
||||||
|
|
||||||
|
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||||
|
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||||
|
certain rights in this software. This software is distributed under
|
||||||
|
the GNU General Public License.
|
||||||
|
|
||||||
|
See the README file in the top-level LAMMPS directory.
|
||||||
|
------------------------------------------------------------------------- */
|
||||||
|
|
||||||
|
#ifdef PAIR_CLASS
|
||||||
|
|
||||||
|
PairStyle(eam/intel,PairEAMIntel)
|
||||||
|
|
||||||
|
#else
|
||||||
|
|
||||||
|
#ifndef LMP_PAIR_EAM_INTEL_H
|
||||||
|
#define LMP_PAIR_EAM_INTEL_H
|
||||||
|
|
||||||
|
#include <stdio.h>
|
||||||
|
#include "pair_eam.h"
|
||||||
|
#include "fix_intel.h"
|
||||||
|
|
||||||
|
namespace LAMMPS_NS {
|
||||||
|
|
||||||
|
|
||||||
|
class PairEAMIntel : public PairEAM {
|
||||||
|
public:
|
||||||
|
friend class FixSemiGrandCanonicalMC; // Alex Stukowski option
|
||||||
|
|
||||||
|
PairEAMIntel(class LAMMPS *);
|
||||||
|
virtual ~PairEAMIntel();
|
||||||
|
virtual void compute(int, int);
|
||||||
|
void init_style();
|
||||||
|
int pack_forward_comm(int, int *, double *, int, int *);
|
||||||
|
void unpack_forward_comm(int, int, double *);
|
||||||
|
|
||||||
|
protected:
|
||||||
|
|
||||||
|
FixIntel *fix;
|
||||||
|
int _cop, _onetype;
|
||||||
|
float *fp_float;
|
||||||
|
|
||||||
|
template <class flt_t>
|
||||||
|
int pack_forward_comm(int, int *, double *, flt_t *);
|
||||||
|
template <class flt_t>
|
||||||
|
void unpack_forward_comm(int, int, double *, flt_t *);
|
||||||
|
|
||||||
|
template <class flt_t> class ForceConst;
|
||||||
|
template <class flt_t, class acc_t>
|
||||||
|
void compute(int eflag, int vflag, IntelBuffers<flt_t,acc_t> *buffers,
|
||||||
|
const ForceConst<flt_t> &fc);
|
||||||
|
template <int ONETYPE, int EVFLAG, int EFLAG, int NEWTON_PAIR, class flt_t,
|
||||||
|
class acc_t>
|
||||||
|
void eval(const int offload, const int vflag,
|
||||||
|
IntelBuffers<flt_t,acc_t> * buffers,
|
||||||
|
const ForceConst<flt_t> &fc, const int astart, const int aend);
|
||||||
|
|
||||||
|
template <class flt_t, class acc_t>
|
||||||
|
void pack_force_const(ForceConst<flt_t> &fc,
|
||||||
|
IntelBuffers<flt_t, acc_t> *buffers);
|
||||||
|
|
||||||
|
// ----------------------------------------------------------------------
|
||||||
|
|
||||||
|
template <class flt_t>
|
||||||
|
class ForceConst {
|
||||||
|
public:
|
||||||
|
typedef struct { flt_t a, b, c, d; } fc_packed1;
|
||||||
|
typedef struct { flt_t a, b, c, d, e, f, g, h; } fc_packed2;
|
||||||
|
|
||||||
|
flt_t **scale_f;
|
||||||
|
fc_packed1 *rhor_spline_f, *rhor_spline_e;
|
||||||
|
fc_packed1 *frho_spline_f, *frho_spline_e;
|
||||||
|
fc_packed2 *z2r_spline_t;
|
||||||
|
|
||||||
|
ForceConst() : _ntypes(0), _nr(0) {}
|
||||||
|
~ForceConst() { set_ntypes(0, 0, 0, NULL, _cop); }
|
||||||
|
|
||||||
|
void set_ntypes(const int ntypes, const int nr, const int nrho,
|
||||||
|
Memory *memory, const int cop);
|
||||||
|
inline int rhor_jstride() const { return _nr; }
|
||||||
|
inline int rhor_istride() const { return _nr * _ntypes; }
|
||||||
|
inline int frho_stride() const { return _nrho; }
|
||||||
|
|
||||||
|
private:
|
||||||
|
int _ntypes, _nr, _nrho, _cop;
|
||||||
|
Memory *_memory;
|
||||||
|
};
|
||||||
|
ForceConst<float> force_const_single;
|
||||||
|
ForceConst<double> force_const_double;
|
||||||
|
};
|
||||||
|
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#endif
|
||||||
|
|
||||||
|
/* ERROR/WARNING messages:
|
||||||
|
|
||||||
|
E: The 'package intel' command is required for /intel styles
|
||||||
|
|
||||||
|
Self-explanatory.
|
||||||
|
|
||||||
|
*/
|
||||||
@ -171,6 +171,15 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
|
|||||||
const int ntypes = atom->ntypes + 1;
|
const int ntypes = atom->ntypes + 1;
|
||||||
const int eatom = this->eflag_atom;
|
const int eatom = this->eflag_atom;
|
||||||
|
|
||||||
|
flt_t * _noalias const ccachex = buffers->get_ccachex();
|
||||||
|
flt_t * _noalias const ccachey = buffers->get_ccachey();
|
||||||
|
flt_t * _noalias const ccachez = buffers->get_ccachez();
|
||||||
|
flt_t * _noalias const ccachew = buffers->get_ccachew();
|
||||||
|
int * _noalias const ccachei = buffers->get_ccachei();
|
||||||
|
int * _noalias const ccachej = buffers->get_ccachej();
|
||||||
|
const int ccache_stride = _ccache_stride;
|
||||||
|
|
||||||
|
|
||||||
// Determine how much data to transfer
|
// Determine how much data to transfer
|
||||||
int x_size, q_size, f_stride, ev_size, separate_flag;
|
int x_size, q_size, f_stride, ev_size, separate_flag;
|
||||||
IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
|
IP_PRE_get_transfern(ago, NEWTON_PAIR, EVFLAG, EFLAG, vflag,
|
||||||
@ -208,8 +217,10 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
|
|||||||
in(x:length(x_size) alloc_if(0) free_if(0)) \
|
in(x:length(x_size) alloc_if(0) free_if(0)) \
|
||||||
in(q:length(q_size) alloc_if(0) free_if(0)) \
|
in(q:length(q_size) alloc_if(0) free_if(0)) \
|
||||||
in(overflow:length(0) alloc_if(0) free_if(0)) \
|
in(overflow:length(0) alloc_if(0) free_if(0)) \
|
||||||
in(nthreads,qqrd2e,g_ewald,inum,nall,ntypes,cut_coulsq,vflag,eatom) \
|
in(ccachex,ccachey,ccachez,ccachew:length(0) alloc_if(0) free_if(0)) \
|
||||||
in(f_stride,separate_flag,offload) \
|
in(ccachei,ccachej:length(0) alloc_if(0) free_if(0)) \
|
||||||
|
in(ccache_stride,nthreads,qqrd2e,g_ewald,inum,nall,ntypes,cut_coulsq) \
|
||||||
|
in(vflag,eatom,f_stride,separate_flag,offload) \
|
||||||
in(astart,cut_ljsq,cut_lj_innersq,nlocal,inv_denom_lj,minlocal) \
|
in(astart,cut_ljsq,cut_lj_innersq,nlocal,inv_denom_lj,minlocal) \
|
||||||
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
|
out(f_start:length(f_stride) alloc_if(0) free_if(0)) \
|
||||||
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
|
out(ev_global:length(ev_size) alloc_if(0) free_if(0)) \
|
||||||
@ -246,6 +257,14 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
|
|||||||
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
|
memset(f + minlocal, 0, f_stride * sizeof(FORCE_T));
|
||||||
flt_t cutboth = cut_coulsq;
|
flt_t cutboth = cut_coulsq;
|
||||||
|
|
||||||
|
const int toffs = tid * ccache_stride;
|
||||||
|
flt_t * _noalias const tdelx = ccachex + toffs;
|
||||||
|
flt_t * _noalias const tdely = ccachey + toffs;
|
||||||
|
flt_t * _noalias const tdelz = ccachez + toffs;
|
||||||
|
flt_t * _noalias const trsq = ccachew + toffs;
|
||||||
|
int * _noalias const tj = ccachei + toffs;
|
||||||
|
int * _noalias const tjtype = ccachej + toffs;
|
||||||
|
|
||||||
for (int i = iifrom; i < iito; ++i) {
|
for (int i = iifrom; i < iito; ++i) {
|
||||||
// const int i = ilist[ii];
|
// const int i = ilist[ii];
|
||||||
const int itype = x[i].w;
|
const int itype = x[i].w;
|
||||||
@ -270,80 +289,93 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
|
|||||||
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
|
if (vflag==1) sv0 = sv1 = sv2 = sv3 = sv4 = sv5 = (acc_t)0;
|
||||||
}
|
}
|
||||||
|
|
||||||
|
int ej = 0;
|
||||||
|
#if defined(LMP_SIMD_COMPILER)
|
||||||
|
#pragma vector aligned
|
||||||
|
#pragma ivdep
|
||||||
|
#endif
|
||||||
|
for (int jj = 0; jj < jnum; jj++) {
|
||||||
|
const int j = jlist[jj] & NEIGHMASK;
|
||||||
|
const flt_t delx = xtmp - x[j].x;
|
||||||
|
const flt_t dely = ytmp - x[j].y;
|
||||||
|
const flt_t delz = ztmp - x[j].z;
|
||||||
|
const flt_t rsq = delx * delx + dely * dely + delz * delz;
|
||||||
|
|
||||||
|
if (rsq < cut_coulsq) {
|
||||||
|
trsq[ej]=rsq;
|
||||||
|
tdelx[ej]=delx;
|
||||||
|
tdely[ej]=dely;
|
||||||
|
tdelz[ej]=delz;
|
||||||
|
tjtype[ej]=x[j].w;
|
||||||
|
tj[ej]=jlist[jj];
|
||||||
|
ej++;
|
||||||
|
}
|
||||||
|
}
|
||||||
|
|
||||||
#if defined(LMP_SIMD_COMPILER)
|
#if defined(LMP_SIMD_COMPILER)
|
||||||
#pragma vector aligned
|
#pragma vector aligned
|
||||||
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
|
#pragma simd reduction(+:fxtmp, fytmp, fztmp, fwtmp, sevdwl, secoul, \
|
||||||
sv0, sv1, sv2, sv3, sv4, sv5)
|
sv0, sv1, sv2, sv3, sv4, sv5)
|
||||||
#endif
|
#endif
|
||||||
for (int jj = 0; jj < jnum; jj++) {
|
for (int jj = 0; jj < ej; jj++) {
|
||||||
flt_t forcecoul, forcelj, evdwl, ecoul;
|
flt_t forcecoul, forcelj, evdwl, ecoul;
|
||||||
forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
|
forcecoul = forcelj = evdwl = ecoul = (flt_t)0.0;
|
||||||
|
|
||||||
const int sbindex = jlist[jj] >> SBBITS & 3;
|
const int j = tj[jj] & NEIGHMASK;
|
||||||
const int j = jlist[jj] & NEIGHMASK;
|
const int sbindex = tj[jj] >> SBBITS & 3;
|
||||||
|
const int jtype = tjtype[jj];
|
||||||
const flt_t delx = xtmp - x[j].x;
|
const flt_t rsq = trsq[jj];
|
||||||
const flt_t dely = ytmp - x[j].y;
|
|
||||||
const flt_t delz = ztmp - x[j].z;
|
|
||||||
const int jtype = x[j].w;
|
|
||||||
const flt_t rsq = delx * delx + dely * dely + delz * delz;
|
|
||||||
const flt_t r2inv = (flt_t)1.0 / rsq;
|
const flt_t r2inv = (flt_t)1.0 / rsq;
|
||||||
|
|
||||||
#ifdef INTEL_VMASK
|
#ifdef INTEL_ALLOW_TABLE
|
||||||
if (rsq < cut_coulsq) {
|
if (!ncoultablebits || rsq <= tabinnersq) {
|
||||||
#endif
|
#endif
|
||||||
#ifdef INTEL_ALLOW_TABLE
|
const flt_t A1 = 0.254829592;
|
||||||
if (!ncoultablebits || rsq <= tabinnersq) {
|
const flt_t A2 = -0.284496736;
|
||||||
#endif
|
const flt_t A3 = 1.421413741;
|
||||||
const flt_t A1 = 0.254829592;
|
const flt_t A4 = -1.453152027;
|
||||||
const flt_t A2 = -0.284496736;
|
const flt_t A5 = 1.061405429;
|
||||||
const flt_t A3 = 1.421413741;
|
const flt_t EWALD_F = 1.12837917;
|
||||||
const flt_t A4 = -1.453152027;
|
const flt_t INV_EWALD_P = 1.0 / 0.3275911;
|
||||||
const flt_t A5 = 1.061405429;
|
|
||||||
const flt_t EWALD_F = 1.12837917;
|
|
||||||
const flt_t INV_EWALD_P = 1.0 / 0.3275911;
|
|
||||||
|
|
||||||
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
|
const flt_t r = (flt_t)1.0 / sqrt(r2inv);
|
||||||
const flt_t grij = g_ewald * r;
|
const flt_t grij = g_ewald * r;
|
||||||
const flt_t expm2 = exp(-grij * grij);
|
const flt_t expm2 = exp(-grij * grij);
|
||||||
const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
|
const flt_t t = INV_EWALD_P / (INV_EWALD_P + grij);
|
||||||
const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
|
const flt_t erfc = t * (A1+t*(A2+t*(A3+t*(A4+t*A5)))) * expm2;
|
||||||
const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
|
const flt_t prefactor = qqrd2e * qtmp * q[j] / r;
|
||||||
forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
|
forcecoul = prefactor * (erfc + EWALD_F * grij * expm2);
|
||||||
if (EFLAG) ecoul = prefactor * erfc;
|
if (EFLAG) ecoul = prefactor * erfc;
|
||||||
|
|
||||||
const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
|
const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex])*
|
||||||
|
prefactor;
|
||||||
|
forcecoul -= adjust;
|
||||||
|
if (EFLAG) ecoul -= adjust;
|
||||||
|
|
||||||
|
#ifdef INTEL_ALLOW_TABLE
|
||||||
|
} else {
|
||||||
|
float rsq_lookup = rsq;
|
||||||
|
const int itable = (__intel_castf32_u32(rsq_lookup) &
|
||||||
|
ncoulmask) >> ncoulshiftbits;
|
||||||
|
const flt_t fraction = (rsq_lookup - table[itable].r) *
|
||||||
|
table[itable].dr;
|
||||||
|
|
||||||
|
const flt_t tablet = table[itable].f +
|
||||||
|
fraction * table[itable].df;
|
||||||
|
forcecoul = qtmp * q[j] * tablet;
|
||||||
|
if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
|
||||||
|
fraction * detable[itable]);
|
||||||
|
if (sbindex) {
|
||||||
|
const flt_t table2 = ctable[itable] +
|
||||||
|
fraction * dctable[itable];
|
||||||
|
const flt_t prefactor = qtmp * q[j] * table2;
|
||||||
|
const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
|
||||||
prefactor;
|
prefactor;
|
||||||
forcecoul -= adjust;
|
forcecoul -= adjust;
|
||||||
if (EFLAG) ecoul -= adjust;
|
if (EFLAG) ecoul -= adjust;
|
||||||
|
}
|
||||||
#ifdef INTEL_ALLOW_TABLE
|
}
|
||||||
} else {
|
#endif
|
||||||
float rsq_lookup = rsq;
|
|
||||||
const int itable = (__intel_castf32_u32(rsq_lookup) &
|
|
||||||
ncoulmask) >> ncoulshiftbits;
|
|
||||||
const flt_t fraction = (rsq_lookup - table[itable].r) *
|
|
||||||
table[itable].dr;
|
|
||||||
|
|
||||||
const flt_t tablet = table[itable].f +
|
|
||||||
fraction * table[itable].df;
|
|
||||||
forcecoul = qtmp * q[j] * tablet;
|
|
||||||
if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] +
|
|
||||||
fraction * detable[itable]);
|
|
||||||
if (sbindex) {
|
|
||||||
const flt_t table2 = ctable[itable] +
|
|
||||||
fraction * dctable[itable];
|
|
||||||
const flt_t prefactor = qtmp * q[j] * table2;
|
|
||||||
const flt_t adjust = ((flt_t)1.0 - special_coul[sbindex]) *
|
|
||||||
prefactor;
|
|
||||||
forcecoul -= adjust;
|
|
||||||
if (EFLAG) ecoul -= adjust;
|
|
||||||
}
|
|
||||||
}
|
|
||||||
#endif
|
|
||||||
#ifdef INTEL_VMASK
|
|
||||||
}
|
|
||||||
#endif
|
|
||||||
|
|
||||||
#ifdef INTEL_VMASK
|
#ifdef INTEL_VMASK
|
||||||
if (rsq < cut_ljsq) {
|
if (rsq < cut_ljsq) {
|
||||||
@ -393,43 +425,40 @@ void PairLJCharmmCoulLongIntel::eval(const int offload, const int vflag,
|
|||||||
if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
|
if (rsq > cut_ljsq) { forcelj = (flt_t)0.0; evdwl = (flt_t)0.0; }
|
||||||
#endif
|
#endif
|
||||||
|
|
||||||
#ifdef INTEL_VMASK
|
const flt_t delx = tdelx[jj];
|
||||||
if (rsq < cut_coulsq) {
|
const flt_t dely = tdely[jj];
|
||||||
#endif
|
const flt_t delz = tdelz[jj];
|
||||||
const flt_t fpair = (forcecoul + forcelj) * r2inv;
|
const flt_t fpair = (forcecoul + forcelj) * r2inv;
|
||||||
fxtmp += delx * fpair;
|
fxtmp += delx * fpair;
|
||||||
fytmp += dely * fpair;
|
fytmp += dely * fpair;
|
||||||
fztmp += delz * fpair;
|
fztmp += delz * fpair;
|
||||||
if (NEWTON_PAIR || j < nlocal) {
|
if (NEWTON_PAIR || j < nlocal) {
|
||||||
f[j].x -= delx * fpair;
|
f[j].x -= delx * fpair;
|
||||||
f[j].y -= dely * fpair;
|
f[j].y -= dely * fpair;
|
||||||
f[j].z -= delz * fpair;
|
f[j].z -= delz * fpair;
|
||||||
}
|
}
|
||||||
|
|
||||||
if (EVFLAG) {
|
if (EVFLAG) {
|
||||||
flt_t ev_pre = (flt_t)0;
|
flt_t ev_pre = (flt_t)0;
|
||||||
if (NEWTON_PAIR || i < nlocal)
|
if (NEWTON_PAIR || i < nlocal)
|
||||||
ev_pre += (flt_t)0.5;
|
ev_pre += (flt_t)0.5;
|
||||||
if (NEWTON_PAIR || j < nlocal)
|
if (NEWTON_PAIR || j < nlocal)
|
||||||
ev_pre += (flt_t)0.5;
|
ev_pre += (flt_t)0.5;
|
||||||
|
|
||||||
if (EFLAG) {
|
if (EFLAG) {
|
||||||
sevdwl += ev_pre * evdwl;
|
sevdwl += ev_pre * evdwl;
|
||||||
secoul += ev_pre * ecoul;
|
secoul += ev_pre * ecoul;
|
||||||
if (eatom) {
|
if (eatom) {
|
||||||
if (NEWTON_PAIR || i < nlocal)
|
if (NEWTON_PAIR || i < nlocal)
|
||||||
fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
|
fwtmp += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
|
||||||
if (NEWTON_PAIR || j < nlocal)
|
if (NEWTON_PAIR || j < nlocal)
|
||||||
f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
|
f[j].w += (flt_t)0.5 * evdwl + (flt_t)0.5 * ecoul;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
|
IP_PRE_ev_tally_nbor(vflag, ev_pre, fpair,
|
||||||
delx, dely, delz);
|
delx, dely, delz);
|
||||||
}
|
|
||||||
#ifdef INTEL_VMASK
|
|
||||||
}
|
}
|
||||||
#endif
|
|
||||||
} // for jj
|
} // for jj
|
||||||
f[i].x += fxtmp;
|
f[i].x += fxtmp;
|
||||||
f[i].y += fytmp;
|
f[i].y += fytmp;
|
||||||
@ -517,6 +546,13 @@ void PairLJCharmmCoulLongIntel::pack_force_const(ForceConst<flt_t> &fc,
|
|||||||
if (ncoultablebits)
|
if (ncoultablebits)
|
||||||
for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
|
for (int i = 0; i < ncoultablebits; i++) ntable *= 2;
|
||||||
|
|
||||||
|
int off_ccache = 0;
|
||||||
|
#ifdef _LMP_INTEL_OFFLOAD
|
||||||
|
if (_cop >= 0) off_ccache = 1;
|
||||||
|
#endif
|
||||||
|
buffers->grow_ccache(off_ccache, comm->nthreads, 1);
|
||||||
|
_ccache_stride = buffers->ccache_stride();
|
||||||
|
|
||||||
fc.set_ntypes(tp1, ntable, memory, _cop);
|
fc.set_ntypes(tp1, ntable, memory, _cop);
|
||||||
buffers->set_ntypes(tp1);
|
buffers->set_ntypes(tp1);
|
||||||
flt_t **cutneighsq = buffers->get_cutneighsq();
|
flt_t **cutneighsq = buffers->get_cutneighsq();
|
||||||
|
|||||||
@ -42,7 +42,7 @@ class PairLJCharmmCoulLongIntel : public PairLJCharmmCoulLong {
|
|||||||
|
|
||||||
private:
|
private:
|
||||||
FixIntel *fix;
|
FixIntel *fix;
|
||||||
int _cop, _lrt;
|
int _cop, _lrt, _ccache_stride;
|
||||||
|
|
||||||
template <class flt_t> class ForceConst;
|
template <class flt_t> class ForceConst;
|
||||||
template <class flt_t, class acc_t>
|
template <class flt_t, class acc_t>
|
||||||
|
|||||||
@ -48,7 +48,7 @@ using namespace LAMMPS_NS;
|
|||||||
|
|
||||||
// also in reader_native.cpp
|
// also in reader_native.cpp
|
||||||
|
|
||||||
enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ};
|
enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ,FX,FY,FZ};
|
||||||
enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
|
enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -607,7 +607,8 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
|
|||||||
|
|
||||||
if (dimension == 2) {
|
if (dimension == 2) {
|
||||||
for (int i = 0; i < nfield; i++)
|
for (int i = 0; i < nfield; i++)
|
||||||
if (fieldtype[i] == Z || fieldtype[i] == VZ || fieldtype[i] == IZ)
|
if (fieldtype[i] == Z || fieldtype[i] == VZ ||
|
||||||
|
fieldtype[i] == IZ || fieldtype[i] == FZ)
|
||||||
error->all(FLERR,"Illegal read_dump command");
|
error->all(FLERR,"Illegal read_dump command");
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -719,6 +720,9 @@ int ReadDump::whichtype(char *str)
|
|||||||
else if (strcmp(str,"ix") == 0) type = IX;
|
else if (strcmp(str,"ix") == 0) type = IX;
|
||||||
else if (strcmp(str,"iy") == 0) type = IY;
|
else if (strcmp(str,"iy") == 0) type = IY;
|
||||||
else if (strcmp(str,"iz") == 0) type = IZ;
|
else if (strcmp(str,"iz") == 0) type = IZ;
|
||||||
|
else if (strcmp(str,"fx") == 0) type = FX;
|
||||||
|
else if (strcmp(str,"fy") == 0) type = FY;
|
||||||
|
else if (strcmp(str,"fz") == 0) type = FZ;
|
||||||
return type;
|
return type;
|
||||||
}
|
}
|
||||||
|
|
||||||
@ -741,6 +745,7 @@ void ReadDump::process_atoms(int n)
|
|||||||
double **x = atom->x;
|
double **x = atom->x;
|
||||||
double **v = atom->v;
|
double **v = atom->v;
|
||||||
double *q = atom->q;
|
double *q = atom->q;
|
||||||
|
double **f = atom->f;
|
||||||
imageint *image = atom->image;
|
imageint *image = atom->image;
|
||||||
int nlocal = atom->nlocal;
|
int nlocal = atom->nlocal;
|
||||||
tagint map_tag_max = atom->map_tag_max;
|
tagint map_tag_max = atom->map_tag_max;
|
||||||
@ -805,6 +810,15 @@ void ReadDump::process_atoms(int n)
|
|||||||
case IZ:
|
case IZ:
|
||||||
zbox = static_cast<int> (fields[i][ifield]);
|
zbox = static_cast<int> (fields[i][ifield]);
|
||||||
break;
|
break;
|
||||||
|
case FX:
|
||||||
|
f[m][0] = fields[i][ifield];
|
||||||
|
break;
|
||||||
|
case FY:
|
||||||
|
f[m][1] = fields[i][ifield];
|
||||||
|
break;
|
||||||
|
case FZ:
|
||||||
|
f[m][2] = fields[i][ifield];
|
||||||
|
break;
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
|
||||||
|
|||||||
@ -24,7 +24,7 @@ using namespace LAMMPS_NS;
|
|||||||
|
|
||||||
// also in read_dump.cpp
|
// also in read_dump.cpp
|
||||||
|
|
||||||
enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ};
|
enum{ID,TYPE,X,Y,Z,VX,VY,VZ,Q,IX,IY,IZ,FX,FY,FZ};
|
||||||
enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
|
enum{UNSET,NOSCALE_NOWRAP,NOSCALE_WRAP,SCALE_NOWRAP,SCALE_WRAP};
|
||||||
|
|
||||||
/* ---------------------------------------------------------------------- */
|
/* ---------------------------------------------------------------------- */
|
||||||
@ -254,6 +254,13 @@ bigint ReaderNative::read_header(double box[3][3], int &triclinic,
|
|||||||
else if (fieldtype[i] == VZ)
|
else if (fieldtype[i] == VZ)
|
||||||
fieldindex[i] = find_label("vz",nwords,labels);
|
fieldindex[i] = find_label("vz",nwords,labels);
|
||||||
|
|
||||||
|
else if (fieldtype[i] == FX)
|
||||||
|
fieldindex[i] = find_label("fx",nwords,labels);
|
||||||
|
else if (fieldtype[i] == FY)
|
||||||
|
fieldindex[i] = find_label("fy",nwords,labels);
|
||||||
|
else if (fieldtype[i] == FZ)
|
||||||
|
fieldindex[i] = find_label("fz",nwords,labels);
|
||||||
|
|
||||||
else if (fieldtype[i] == Q)
|
else if (fieldtype[i] == Q)
|
||||||
fieldindex[i] = find_label("q",nwords,labels);
|
fieldindex[i] = find_label("q",nwords,labels);
|
||||||
|
|
||||||
|
|||||||
@ -1 +1 @@
|
|||||||
#define LAMMPS_VERSION "6 Jan 2017"
|
#define LAMMPS_VERSION "9 Jan 2017"
|
||||||
|
|||||||
Reference in New Issue
Block a user