diff --git a/doc/src/Eqs/pair_agni.jpg b/doc/src/Eqs/pair_agni.jpg
new file mode 100644
index 0000000000..e0842225c6
Binary files /dev/null and b/doc/src/Eqs/pair_agni.jpg differ
diff --git a/doc/src/Eqs/pair_tersoff_mod_c.jpg b/doc/src/Eqs/pair_tersoff_mod_c.jpg
new file mode 100644
index 0000000000..311ccc81eb
Binary files /dev/null and b/doc/src/Eqs/pair_tersoff_mod_c.jpg differ
diff --git a/doc/src/Eqs/pair_tersoff_mod_c.tex b/doc/src/Eqs/pair_tersoff_mod_c.tex
new file mode 100644
index 0000000000..8cea2d382c
--- /dev/null
+++ b/doc/src/Eqs/pair_tersoff_mod_c.tex
@@ -0,0 +1,10 @@
+\documentclass[12pt]{article}
+\pagestyle{empty}
+
+\begin{document}
+
+\begin{eqnarray*}
+ V_{ij} & = & f_C(r_{ij}) \left[ f_R(r_{ij}) + b_{ij} f_A(r_{ij}) + c_0 \right]
+\end{eqnarray*}
+
+\end{document}
diff --git a/doc/src/Eqs/pressure.jpg b/doc/src/Eqs/pressure.jpg
index 0ed6747756..525d8a75ee 100644
Binary files a/doc/src/Eqs/pressure.jpg and b/doc/src/Eqs/pressure.jpg differ
diff --git a/doc/src/Eqs/pressure.tex b/doc/src/Eqs/pressure.tex
index 7a9a4e297b..346b64715a 100644
--- a/doc/src/Eqs/pressure.tex
+++ b/doc/src/Eqs/pressure.tex
@@ -3,7 +3,7 @@
\begin{document}
$$
- P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N} r_i \bullet f_i}{dV}
+ P = \frac{N k_B T}{V} + \frac{\sum_{i}^{N'} r_i \bullet f_i}{dV}
$$
\end{document}
\ No newline at end of file
diff --git a/doc/src/Eqs/pressure_tensor.jpg b/doc/src/Eqs/pressure_tensor.jpg
index b5abf0ce4a..665037f365 100644
Binary files a/doc/src/Eqs/pressure_tensor.jpg and b/doc/src/Eqs/pressure_tensor.jpg differ
diff --git a/doc/src/Eqs/pressure_tensor.tex b/doc/src/Eqs/pressure_tensor.tex
index 1d5fcdfa4a..5fdb723979 100644
--- a/doc/src/Eqs/pressure_tensor.tex
+++ b/doc/src/Eqs/pressure_tensor.tex
@@ -4,7 +4,7 @@
$$
P_{IJ} = \frac{\sum_{k}^{N} m_k v_{k_I} v_{k_J}}{V} +
- \frac{\sum_{k}^{N} r_{k_I} f_{k_J}}{V}
+ \frac{\sum_{k}^{N'} r_{k_I} f_{k_J}}{V}
$$
\end{document}
diff --git a/doc/src/Manual.txt b/doc/src/Manual.txt
index 8f5d5ed7d1..1d1357d4bd 100644
--- a/doc/src/Manual.txt
+++ b/doc/src/Manual.txt
@@ -1,7 +1,7 @@
LAMMPS Users Manual
-
+
@@ -21,7 +21,7 @@
LAMMPS Documentation :c,h3
-9 Nov 2016 version :c,h4
+17 Nov 2016 version :c,h4
Version info: :h4
diff --git a/doc/src/Section_commands.txt b/doc/src/Section_commands.txt
index f3ffd5bff2..3323d184e8 100644
--- a/doc/src/Section_commands.txt
+++ b/doc/src/Section_commands.txt
@@ -981,11 +981,12 @@ KOKKOS, o = USER-OMP, t = OPT.
"table (gko)"_pair_table.html,
"tersoff (gkio)"_pair_tersoff.html,
"tersoff/mod (gko)"_pair_tersoff_mod.html,
+"tersoff/mod/c (o)"_pair_tersoff_mod.html,
"tersoff/zbl (gko)"_pair_tersoff_zbl.html,
"tip4p/cut (o)"_pair_coul.html,
"tip4p/long (o)"_pair_coul.html,
"tri/lj"_pair_tri_lj.html,
-"vashishta (o)"_pair_vashishta.html,
+"vashishta (ko)"_pair_vashishta.html,
"vashishta/table (o)"_pair_vashishta.html,
"yukawa (go)"_pair_yukawa.html,
"yukawa/colloid (go)"_pair_yukawa_colloid.html,
@@ -995,6 +996,7 @@ These are additional pair styles in USER packages, which can be used
if "LAMMPS is built with the appropriate
package"_Section_start.html#start_3.
+"agni (o)"_pair_agni.html,
"awpmd/cut"_pair_awpmd.html,
"buck/mdf"_pair_mdf.html,
"coul/cut/soft (o)"_pair_lj_soft.html,
diff --git a/doc/src/compute_pressure.txt b/doc/src/compute_pressure.txt
index 28747b7dc5..9e8c2a3b46 100644
--- a/doc/src/compute_pressure.txt
+++ b/doc/src/compute_pressure.txt
@@ -37,12 +37,18 @@ The pressure is computed by the formula
where N is the number of atoms in the system (see discussion of DOF
below), Kb is the Boltzmann constant, T is the temperature, d is the
-dimensionality of the system (2 or 3 for 2d/3d), V is the system
-volume (or area in 2d), and the second term is the virial, computed
-within LAMMPS for all pairwise as well as 2-body, 3-body, and 4-body,
-and long-range interactions. "Fixes"_fix.html that impose constraints
-(e.g. the "fix shake"_fix_shake.html command) also contribute to the
-virial term.
+dimensionality of the system (2 or 3 for 2d/3d), and V is the system
+volume (or area in 2d). The second term is the virial, equal to
+-dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
+manybody, and long-range interactions, where r_i and f_i are the
+position and force vector of atom i, and the black dot indicates a dot
+product. When periodic boundary conditions are used, N' necessarily
+includes periodic image (ghost) atoms outside the central box, and the
+position and force vectors of ghost atoms are thus included in the
+summation. When periodic boundary conditions are not used, N' = N =
+the number of atoms in the system. "Fixes"_fix.html that impose
+constraints (e.g. the "fix shake"_fix_shake.html command) also
+contribute to the virial term.
A symmetric pressure tensor, stored as a 6-element vector, is also
calculated by this compute. The 6 components of the vector are
@@ -62,8 +68,9 @@ compute temperature or ke and/or the virial. The {virial} keyword
means include all terms except the kinetic energy {ke}.
Details of how LAMMPS computes the virial efficiently for the entire
-system, including the effects of periodic boundary conditions is
-discussed in "(Thompson)"_#Thompson.
+system, including for manybody potentials and accounting for the
+effects of periodic boundary conditions are discussed in
+"(Thompson)"_#Thompson.
The temperature and kinetic energy tensor is not calculated by this
compute, but rather by the temperature compute specified with the
diff --git a/doc/src/lammps.book b/doc/src/lammps.book
index 5803560cd5..937e0d33b7 100644
--- a/doc/src/lammps.book
+++ b/doc/src/lammps.book
@@ -59,6 +59,7 @@ dump_h5md.html
dump_image.html
dump_modify.html
dump_molfile.html
+dump_nc.html
echo.html
fix.html
fix_modify.html
@@ -152,6 +153,7 @@ fix_colvars.html
fix_controller.html
fix_deform.html
fix_deposit.html
+fix_dpd_energy.html
fix_drag.html
fix_drude.html
fix_drude_transform.html
@@ -272,6 +274,7 @@ fix_viscosity.html
fix_viscous.html
fix_wall.html
fix_wall_gran.html
+fix_wall_gran_region.html
fix_wall_piston.html
fix_wall_reflect.html
fix_wall_region.html
@@ -390,6 +393,7 @@ compute_voronoi_atom.html
compute_xrd.html
pair_adp.html
+pair_agni.html
pair_airebo.html
pair_awpmd.html
pair_beck.html
@@ -622,3 +626,4 @@ USER/atc/man_unfix_flux.html
USER/atc/man_unfix_nodes.html
USER/atc/man_write_atom_weights.html
USER/atc/man_write_restart.html
+
diff --git a/doc/src/pair_agni.txt b/doc/src/pair_agni.txt
new file mode 100644
index 0000000000..08490c601a
--- /dev/null
+++ b/doc/src/pair_agni.txt
@@ -0,0 +1,128 @@
+"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
+
+:link(lws,http://lammps.sandia.gov)
+:link(ld,Manual.html)
+:link(lc,Section_commands.html#comm)
+
+:line
+
+pair_style agni command :h3
+pair_style agni/omp command :h3
+
+[Syntax:]
+
+pair_style agni :pre
+
+[Examples:]
+pair_style agni
+pair_coeff * * Al.agni Al
+
+[Description:]
+
+Style {agni} style computes the manybody vectorial force components for
+an atom as
+
+:c,image(Eqs/pair_agni.jpg)
+
+{u} labels the individual components, i.e. x, y or z, and {V} is the
+corresponding atomic fingerprint. {d} is the Euclidean distance between
+any two atomic fingerprints. A total of N_t reference atomic
+environments are considered to construct the force field file. {alpha_t}
+and {l} are the weight coefficients and length scale parameter of the
+non-linear regression model.
+
+The method implements the recently proposed machine learning access to
+atomic forces as discussed extensively in the following publications -
+"(Botu1)"_#Botu2015adaptive and "(Botu2)"_#Botu2015learning. The premise
+of the method is to map the atomic enviornment numerically into a
+fingerprint, and use machine learning methods to create a mapping to the
+vectorial atomic forces.
+
+Only a single pair_coeff command is used with the {agni} style which
+specifies an AGNI potential file containing the parameters of the
+force field for the needed elements. These are mapped to LAMMPS atom
+types by specifying N additional arguments after the filename in the
+pair_coeff command, where N is the number of LAMMPS atom types:
+
+filename
+N element names = mapping of AGNI elements to atom types :ul
+
+See the "pair_coeff"_pair_coeff.html doc page for alternate ways
+to specify the path for the force field file.
+
+An AGNI force field is fully specified by the filename which contains the
+parameters of the force field, i.e., the reference training environments
+used to construct the machine learning force field. Example force field
+and input files are provided in the examples/USER/misc/agni directory.
+
+:line
+
+Styles with {omp} suffix is functionally the same as the corresponding
+style without the suffix. They have been optimized to run faster, depending
+on your available hardware, as discussed in "Section 5"_Section_accelerate.html
+of the manual. The accelerated style takes the same arguments and
+should produce the same results, except for round-off and precision
+issues.
+
+The accelerated style is part of the USER-OMP. They are only enabled if
+LAMMPS was built with those packages. See the "Making
+LAMMPS"_Section_start.html#start_3 section for more info.
+
+You can specify the accelerated style explicitly in your input script
+by including their suffix, or you can use the "-suffix command-line
+switch"_Section_start.html#start_7 when you invoke LAMMPS, or you can
+use the "suffix"_suffix.html command in your input script.
+
+See "Section 5"_Section_accelerate.html of the manual for
+more instructions on how to use the accelerated styles effectively.
+
+:line
+
+[Mixing, shift, table, tail correction, restart, rRESPA info]:
+
+This pair style does not support the "pair_modify"_pair_modify.html
+shift, table, and tail options.
+
+This pair style does not write its information to "binary restart
+files"_restart.html, since it is stored in potential files. Thus, you
+need to re-specify the pair_style and pair_coeff commands in an input
+script that reads a restart file.
+
+This pair style can only be used via the {pair} keyword of the
+"run_style respa"_run_style.html command. It does not support the
+{inner}, {middle}, {outer} keywords.
+
+:line
+
+[Restrictions:]
+
+Currently, only elemental systems are implemented. Also, the method only
+provides access to the forces and not energies or stresses. However, one
+can access the energy via thermodynamic integration of the forces as
+discussed in "(Botu3)"_#Botu2016construct. This pair style is part
+of the USER-MISC package. It is only enabled if LAMMPS was built with
+that package. See the "Making LAMMPS"_Section_start.html#start_3 section
+for more info.
+
+The AGNI force field files provided with LAMMPS (see the
+potentials directory) are parameterized for metal "units"_units.html.
+You can use the AGNI potential with any LAMMPS units, but you would need
+to create your own AGNI potential file with coefficients listed in the
+appropriate units if your simulation doesn't use "metal" units.
+
+[Related commands:]
+
+"pair_coeff"_pair_coeff.html
+
+[Default:] none
+
+:line
+
+:link(Botu2015adaptive)
+[(Botu1)] V. Botu and R. Ramprasad, Int. J. Quant. Chem., 115(16), 1074 (2015).
+
+:link(Botu2015learning)
+[(Botu2)] V. Botu and R. Ramprasad, Phys. Rev. B, 92(9), 094306 (2015).
+
+:link(Botu2016construct)
+[(Botu3)] V. Botu, R. Batra, J. Chapman and R. Ramprasad, https://arxiv.org/abs/1610.02098 (2016).
diff --git a/doc/src/pair_tersoff_mod.txt b/doc/src/pair_tersoff_mod.txt
index fe3cd6135d..5e1c4131df 100644
--- a/doc/src/pair_tersoff_mod.txt
+++ b/doc/src/pair_tersoff_mod.txt
@@ -7,32 +7,43 @@
:line
pair_style tersoff/mod command :h3
+pair_style tersoff/mod/c command :h3
pair_style tersoff/mod/gpu command :h3
pair_style tersoff/mod/kk command :h3
pair_style tersoff/mod/omp command :h3
+pair_style tersoff/mod/c/omp command :h3
[Syntax:]
pair_style tersoff/mod :pre
+pair_style tersoff/mod/c :pre
+
[Examples:]
pair_style tersoff/mod
pair_coeff * * Si.tersoff.mod Si Si :pre
+pair_style tersoff/mod/c
+pair_coeff * * Si.tersoff.modc Si Si :pre
+
[Description:]
-The {tersoff/mod} style computes a bond-order type interatomic
-potential "(Kumagai)"_#Kumagai based on a 3-body Tersoff potential
-"(Tersoff_1)"_#Tersoff_1, "(Tersoff_2)"_#Tersoff_2 with modified
-cutoff function and angular-dependent term, giving the energy E of a
-system of atoms as
+The {tersoff/mod} and {tersoff/mod/c} styles computes a bond-order type
+interatomic potential "(Kumagai)"_#Kumagai based on a 3-body Tersoff
+potential "(Tersoff_1)"_#Tersoff_1, "(Tersoff_2)"_#Tersoff_2 with
+modified cutoff function and angular-dependent term, giving the energy
+E of a system of atoms as
:c,image(Eqs/pair_tersoff_mod.jpg)
where f_R is a two-body term and f_A includes three-body interactions.
The summations in the formula are over all neighbors J and K of atom I
within a cutoff distance = R + D.
+The {tersoff/mod/c} style differs from {tersoff/mod} only in the
+formulation of the V_ij term, where it contains an additional c0 term.
+
+:c,image(Eqs/pair_tersoff_mod_c.jpg)
The modified cutoff function f_C proposed by "(Murty)"_#Murty and
having a continuous second-order differential is employed. The
@@ -69,10 +80,11 @@ are placeholders for atom types that will be used with other
potentials.
Tersoff/MOD file in the {potentials} directory of the LAMMPS
-distribution have a ".tersoff.mod" suffix. Lines that are not blank
-or comments (starting with #) define parameters for a triplet of
-elements. The parameters in a single entry correspond to coefficients
-in the formula above:
+distribution have a ".tersoff.mod" suffix. Potential files for the
+{tersoff/mod/c} style have the suffix ".tersoff.modc". Lines that are
+not blank or comments (starting with #) define parameters for a triplet
+of elements. The parameters in a single entry correspond to
+coefficients in the formulae above:
element 1 (the center atom in a 3-body interaction)
element 2 (the atom bonded to the center atom)
@@ -93,13 +105,15 @@ c1
c2
c3
c4
-c5 :ul
+c5
+c0 (energy units, tersoff/mod/c only):ul
The n, eta, lambda2, B, lambda1, and A parameters are only used for
two-body interactions. The beta, alpha, c1, c2, c3, c4, c5, h
parameters are only used for three-body interactions. The R and D
-parameters are used for both two-body and three-body interactions. The
-non-annotated parameters are unitless.
+parameters are used for both two-body and three-body interactions.
+The c0 term applies to {tersoff/mod/c} only. The non-annotated
+parameters are unitless.
The Tersoff/MOD potential file must contain entries for all the elements
listed in the pair_coeff command. It can also contain entries for
diff --git a/doc/src/pair_vashishta.txt b/doc/src/pair_vashishta.txt
index 7bd5a06aa8..902e6012f8 100644
--- a/doc/src/pair_vashishta.txt
+++ b/doc/src/pair_vashishta.txt
@@ -8,6 +8,7 @@
pair_style vashishta command :h3
pair_style vashishta/omp command :h3
+pair_style vashishta/kk command :h3
pair_style vashishta/table command :h3
pair_style vashishta/table/omp command :h3
diff --git a/doc/src/pairs.txt b/doc/src/pairs.txt
index 77f4fba807..c984701d9e 100644
--- a/doc/src/pairs.txt
+++ b/doc/src/pairs.txt
@@ -6,6 +6,7 @@ Pair Styles :h1
:maxdepth: 1
pair_adp
+ pair_agni
pair_airebo
pair_awpmd
pair_beck
diff --git a/examples/USER/misc/agni/Al_prb.agni b/examples/USER/misc/agni/Al_prb.agni
new file mode 100644
index 0000000000..a191b22220
--- /dev/null
+++ b/examples/USER/misc/agni/Al_prb.agni
@@ -0,0 +1,1019 @@
+# DATE: 2016-11-11 CONTRIBUTOR: Venkatesh Botu CITATION: Botu, V. and Ramprasad, R., Phys. Rev. B, 92, 094306 (2015)
+# This potential file is parameterized for metal units
+
+generation 1
+n_elements 1
+
+element Al
+
+interaction Al
+Rc 8.0
+Rs 0.0
+neighbors 500
+eta 0.0036 0.0357 0.0715 0.1251 0.2144 0.3573 0.7147 1.4294
+sigma 7.54312006335
+lambda 1e-08
+b -116.143708049
+n_train 1000
+endVar
+
+0.000000000000000000e+00 2.819999999999999937e-02 4.599999999999999922e-02 4.839999999999999858e-02 4.259999999999999898e-02 2.900000000000000147e-02 1.370000000000000037e-02 1.580000000000000024e-03 1.189999999999999957e-05 0.000000000000000000e+00 2.926153611883024685e+06
+1.000000000000000000e+00 6.569999999999999452e-02 8.820000000000000062e-02 1.010000000000000064e-01 1.010000000000000064e-01 7.950000000000000122e-02 4.120000000000000051e-02 4.519999999999999712e-03 2.850000000000000157e-05 0.000000000000000000e+00 -2.067059602323263418e+06
+2.000000000000000000e+00 4.959999999999999964e+00 2.669999999999999929e+00 1.510000000000000009e+00 7.479999999999999982e-01 2.829999999999999738e-01 7.320000000000000118e-02 3.380000000000000192e-03 1.079999999999999993e-05 0.000000000000000000e+00 2.483194988308514468e+06
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diff --git a/examples/USER/misc/agni/adatom.data b/examples/USER/misc/agni/adatom.data
new file mode 100644
index 0000000000..5842138660
--- /dev/null
+++ b/examples/USER/misc/agni/adatom.data
@@ -0,0 +1,197 @@
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+108 1 14.2678673058 13.1800912476 19.6598659489
+109 1 0.0 1.64751140595 21.9897989234
+110 1 2.85357346116 1.64751140595 21.9897989234
+111 1 5.70714692232 1.64751140595 21.9897989234
+112 1 8.56072038348 1.64751140595 21.9897989234
+113 1 11.4142938446 1.64751140595 21.9897989234
+114 1 14.2678673058 1.64751140595 21.9897989234
+115 1 1.42678673058 4.11877851488 21.9897989234
+116 1 4.28036019174 4.11877851488 21.9897989234
+117 1 7.1339336529 4.11877851488 21.9897989234
+118 1 9.98750711406 4.11877851488 21.9897989234
+119 1 12.8410805752 4.11877851488 21.9897989234
+120 1 15.6946540364 4.11877851488 21.9897989234
+121 1 0.0 6.59004562381 21.9897989234
+122 1 2.85357346116 6.59004562381 21.9897989234
+123 1 5.70714692232 6.59004562381 21.9897989234
+124 1 8.56072038348 6.59004562381 21.9897989234
+125 1 11.4142938446 6.59004562381 21.9897989234
+126 1 14.2678673058 6.59004562381 21.9897989234
+127 1 1.42678673058 9.06131273274 21.9897989234
+128 1 4.28036019174 9.06131273274 21.9897989234
+129 1 7.1339336529 9.06131273274 21.9897989234
+130 1 9.98750711406 9.06131273274 21.9897989234
+131 1 12.8410805752 9.06131273274 21.9897989234
+132 1 15.6946540364 9.06131273274 21.9897989234
+133 1 0.0 11.5325798417 21.9897989234
+134 1 2.85357346116 11.5325798417 21.9897989234
+135 1 5.70714692232 11.5325798417 21.9897989234
+136 1 8.56072038348 11.5325798417 21.9897989234
+137 1 11.4142938446 11.5325798417 21.9897989234
+138 1 14.2678673058 11.5325798417 21.9897989234
+139 1 1.42678673058 14.0038469506 21.9897989234
+140 1 4.28036019174 14.0038469506 21.9897989234
+141 1 7.1339336529 14.0038469506 21.9897989234
+142 1 9.98750711406 14.0038469506 21.9897989234
+143 1 12.8410805752 14.0038469506 21.9897989234
+144 1 15.6946540364 14.0038469506 21.9897989234
+145 1 0.0 0.0 24.3197318979
+146 1 2.85357346116 0.0 24.3197318979
+147 1 5.70714692232 0.0 24.3197318979
+148 1 8.56072038348 0.0 24.3197318979
+149 1 11.4142938446 0.0 24.3197318979
+150 1 14.2678673058 0.0 24.3197318979
+151 1 1.42678673058 2.47126710893 24.3197318979
+152 1 4.28036019174 2.47126710893 24.3197318979
+153 1 7.1339336529 2.47126710893 24.3197318979
+154 1 9.98750711406 2.47126710893 24.3197318979
+155 1 12.8410805752 2.47126710893 24.3197318979
+156 1 15.6946540364 2.47126710893 24.3197318979
+157 1 0.0 4.94253421786 24.3197318979
+158 1 2.85357346116 4.94253421786 24.3197318979
+159 1 5.70714692232 4.94253421786 24.3197318979
+160 1 8.56072038348 4.94253421786 24.3197318979
+161 1 11.4142938446 4.94253421786 24.3197318979
+162 1 14.2678673058 4.94253421786 24.3197318979
+163 1 1.42678673058 7.41380132679 24.3197318979
+164 1 4.28036019174 7.41380132679 24.3197318979
+165 1 7.1339336529 7.41380132679 24.3197318979
+166 1 9.98750711406 7.41380132679 24.3197318979
+167 1 12.8410805752 7.41380132679 24.3197318979
+168 1 15.6946540364 7.41380132679 24.3197318979
+169 1 0.0 9.88506843572 24.3197318979
+170 1 2.85357346116 9.88506843572 24.3197318979
+171 1 5.70714692232 9.88506843572 24.3197318979
+172 1 8.56072038348 9.88506843572 24.3197318979
+173 1 11.4142938446 9.88506843572 24.3197318979
+174 1 14.2678673058 9.88506843572 24.3197318979
+175 1 1.42678673058 12.3563355446 24.3197318979
+176 1 4.28036019174 12.3563355446 24.3197318979
+177 1 7.1339336529 12.3563355446 24.3197318979
+178 1 9.98750711406 12.3563355446 24.3197318979
+179 1 12.8410805752 12.3563355446 24.3197318979
+180 1 15.6946540364 12.3563355446 24.3197318979
+181 1 7.1339336529 4.11877851488 26.7197318979
+
diff --git a/examples/USER/misc/agni/in.adatom b/examples/USER/misc/agni/in.adatom
new file mode 100644
index 0000000000..b39b104deb
--- /dev/null
+++ b/examples/USER/misc/agni/in.adatom
@@ -0,0 +1,23 @@
+
+processors * * 1
+units metal
+boundary p p f
+read_data adatom.data
+
+pair_style agni
+pair_coeff * * Al_prb.agni Al
+
+neighbor 0.3 bin
+neigh_modify delay 2 check yes
+
+timestep 0.0005
+velocity all create 500 12345
+fix 1 all nvt temp 250 250 0.2
+fix 5 all momentum 1 linear 1 1 1
+
+thermo 100
+thermo_style custom step ke temp
+
+# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
+
+run 1000
diff --git a/examples/USER/misc/agni/in.vacancy b/examples/USER/misc/agni/in.vacancy
new file mode 100644
index 0000000000..94226b0e9a
--- /dev/null
+++ b/examples/USER/misc/agni/in.vacancy
@@ -0,0 +1,23 @@
+
+units metal
+boundary p p p
+read_data vacancy.data
+
+pair_style agni
+pair_coeff * * Al_prb.agni Al
+neighbor 0.3 bin
+neigh_modify delay 2 check yes
+
+
+timestep 0.0005
+velocity all create 1000 12345
+fix 1 all nvt temp 900 900 200
+fix 5 all momentum 1 linear 1 1 1
+
+
+thermo 100
+thermo_style custom step ke etotal temp
+
+# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
+
+run 1000
diff --git a/examples/USER/misc/agni/log.9Nov16.adatom.g++.1 b/examples/USER/misc/agni/log.9Nov16.adatom.g++.1
new file mode 100644
index 0000000000..1b39652b41
--- /dev/null
+++ b/examples/USER/misc/agni/log.9Nov16.adatom.g++.1
@@ -0,0 +1,82 @@
+LAMMPS (9 Nov 2016)
+ using 1 OpenMP thread(s) per MPI task
+
+processors * * 1
+units metal
+boundary p p f
+read_data adatom.data
+ orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 181 atoms
+
+pair_style agni
+pair_coeff * * Al_prb.agni Al
+Reading potential file Al_prb.agni with DATE: 2016-11-11
+
+neighbor 0.3 bin
+neigh_modify delay 2 check yes
+
+timestep 0.0005
+velocity all create 500 12345
+fix 1 all nvt temp 250 250 0.2
+fix 5 all momentum 1 linear 1 1 1
+
+thermo 100
+thermo_style custom step ke temp
+
+# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
+
+run 1000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 2 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 8.3
+ ghost atom cutoff = 8.3
+ binsize = 4.15 -> bins = 5 4 10
+Memory usage per processor = 2.37049 Mbytes
+Step KinEng Temp
+ 0 11.633413 500
+ 100 4.049974 174.06646
+ 200 5.8983472 253.50889
+ 300 5.3667309 230.66021
+ 400 4.9343935 212.0785
+ 500 5.4054496 232.32432
+ 600 6.1779127 265.52452
+ 700 6.3749266 273.9921
+ 800 6.0701481 260.89283
+ 900 6.4582394 277.57286
+ 1000 6.4047444 275.27366
+Loop time of 20.8273 on 1 procs for 1000 steps with 181 atoms
+
+Performance: 2.074 ns/day, 11.571 hours/ns, 48.014 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 20.79 | 20.79 | 20.79 | 0.0 | 99.82
+Neigh | 0.022742 | 0.022742 | 0.022742 | 0.0 | 0.11
+Comm | 0.0040836 | 0.0040836 | 0.0040836 | 0.0 | 0.02
+Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.00
+Modify | 0.0089345 | 0.0089345 | 0.0089345 | 0.0 | 0.04
+Other | | 0.001819 | | | 0.01
+
+Nlocal: 181 ave 181 max 181 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 562 ave 562 max 562 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 18810 ave 18810 max 18810 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 18810
+Ave neighs/atom = 103.923
+Neighbor list builds = 33
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:20
diff --git a/examples/USER/misc/agni/log.9Nov16.adatom.g++.4 b/examples/USER/misc/agni/log.9Nov16.adatom.g++.4
new file mode 100644
index 0000000000..132e6468e2
--- /dev/null
+++ b/examples/USER/misc/agni/log.9Nov16.adatom.g++.4
@@ -0,0 +1,82 @@
+LAMMPS (9 Nov 2016)
+ using 1 OpenMP thread(s) per MPI task
+
+processors * * 1
+units metal
+boundary p p f
+read_data adatom.data
+ orthogonal box = (0 0 0) to (17.1214 14.8276 39.3197)
+ 2 by 2 by 1 MPI processor grid
+ reading atoms ...
+ 181 atoms
+
+pair_style agni
+pair_coeff * * Al_prb.agni Al
+Reading potential file Al_prb.agni with DATE: 2016-11-11
+
+neighbor 0.3 bin
+neigh_modify delay 2 check yes
+
+timestep 0.0005
+velocity all create 500 12345
+fix 1 all nvt temp 250 250 0.2
+fix 5 all momentum 1 linear 1 1 1
+
+thermo 100
+thermo_style custom step ke temp
+
+# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
+
+run 1000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 2 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 8.3
+ ghost atom cutoff = 8.3
+ binsize = 4.15 -> bins = 5 4 10
+Memory usage per processor = 2.48695 Mbytes
+Step KinEng Temp
+ 0 11.633413 500
+ 100 4.049974 174.06646
+ 200 5.8983472 253.50889
+ 300 5.3667309 230.66021
+ 400 4.9343935 212.0785
+ 500 5.4054496 232.32432
+ 600 6.1779127 265.52451
+ 700 6.3749266 273.9921
+ 800 6.0701481 260.89283
+ 900 6.4582394 277.57286
+ 1000 6.4047444 275.27366
+Loop time of 5.96868 on 4 procs for 1000 steps with 181 atoms
+
+Performance: 7.238 ns/day, 3.316 hours/ns, 167.541 timesteps/s
+99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 5.4176 | 5.4602 | 5.5505 | 2.3 | 91.48
+Neigh | 0.0056074 | 0.0060464 | 0.0062635 | 0.3 | 0.10
+Comm | 0.39544 | 0.48696 | 0.53111 | 7.9 | 8.16
+Output | 0.0001545 | 0.00015736 | 0.0001595 | 0.0 | 0.00
+Modify | 0.010492 | 0.011565 | 0.012588 | 0.9 | 0.19
+Other | | 0.003794 | | | 0.06
+
+Nlocal: 45.25 ave 47 max 42 min
+Histogram: 1 0 0 0 0 0 0 0 2 1
+Nghost: 374.75 ave 380 max 373 min
+Histogram: 3 0 0 0 0 0 0 0 0 1
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 4702.5 ave 4868 max 4389 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+
+Total # of neighbors = 18810
+Ave neighs/atom = 103.923
+Neighbor list builds = 33
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:05
diff --git a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1 b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1
new file mode 100644
index 0000000000..07912609ba
--- /dev/null
+++ b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.1
@@ -0,0 +1,82 @@
+LAMMPS (9 Nov 2016)
+ using 1 OpenMP thread(s) per MPI task
+
+units metal
+boundary p p p
+read_data vac.data
+ orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
+ 1 by 1 by 1 MPI processor grid
+ reading atoms ...
+ 31 atoms
+
+pair_style agni
+pair_coeff * * Al_prb.agni Al
+Reading potential file Al_prb.agni with DATE: 2016-11-11
+neighbor 0.3 bin
+neigh_modify delay 2 check yes
+
+
+timestep 0.0005
+velocity all create 1000 12345
+fix 1 all nvt temp 900 900 200
+fix 5 all momentum 1 linear 1 1 1
+
+
+thermo 100
+thermo_style custom step ke etotal temp
+
+# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
+
+run 1000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 2 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 8.3
+ ghost atom cutoff = 8.3
+ binsize = 4.15 -> bins = 2 2 2
+Memory usage per processor = 2.40842 Mbytes
+Step KinEng TotEng Temp
+ 0 3.8778043 3.8778043 1000
+ 100 2.8126642 2.8126642 725.32391
+ 200 3.7110413 3.7110413 956.9955
+ 300 3.2361084 3.2361084 834.52081
+ 400 3.4625769 3.4625769 892.92201
+ 500 3.4563307 3.4563307 891.31126
+ 600 2.8486344 2.8486344 734.59982
+ 700 3.1183057 3.1183057 804.14208
+ 800 2.9164818 2.9164818 752.09618
+ 900 3.464416 3.464416 893.39629
+ 1000 3.5954546 3.5954546 927.18825
+Loop time of 3.86777 on 1 procs for 1000 steps with 31 atoms
+
+Performance: 11.169 ns/day, 2.149 hours/ns, 258.547 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 3.8463 | 3.8463 | 3.8463 | 0.0 | 99.44
+Neigh | 0.011294 | 0.011294 | 0.011294 | 0.0 | 0.29
+Comm | 0.0057271 | 0.0057271 | 0.0057271 | 0.0 | 0.15
+Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.00
+Modify | 0.0029459 | 0.0029459 | 0.0029459 | 0.0 | 0.08
+Other | | 0.001395 | | | 0.04
+
+Nlocal: 31 ave 31 max 31 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost: 878 ave 878 max 878 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs: 0 ave 0 max 0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs: 4334 ave 4334 max 4334 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4334
+Ave neighs/atom = 139.806
+Neighbor list builds = 51
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:03
diff --git a/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4 b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4
new file mode 100644
index 0000000000..82bd4467bc
--- /dev/null
+++ b/examples/USER/misc/agni/log.9Nov16.vacancy.g++.4
@@ -0,0 +1,82 @@
+LAMMPS (9 Nov 2016)
+ using 1 OpenMP thread(s) per MPI task
+
+units metal
+boundary p p p
+read_data vac.data
+ orthogonal box = (0 0 0) to (8.07113 8.07113 8.07113)
+ 1 by 2 by 2 MPI processor grid
+ reading atoms ...
+ 31 atoms
+
+pair_style agni
+pair_coeff * * Al_prb.agni Al
+Reading potential file Al_prb.agni with DATE: 2016-11-11
+neighbor 0.3 bin
+neigh_modify delay 2 check yes
+
+
+timestep 0.0005
+velocity all create 1000 12345
+fix 1 all nvt temp 900 900 200
+fix 5 all momentum 1 linear 1 1 1
+
+
+thermo 100
+thermo_style custom step ke etotal temp
+
+# dump MyDump all custom 250 dump.atoms id type x y z vx vy vz fx fy fz
+
+run 1000
+Neighbor list info ...
+ 1 neighbor list requests
+ update every 1 steps, delay 2 steps, check yes
+ max neighbors/atom: 2000, page size: 100000
+ master list distance cutoff = 8.3
+ ghost atom cutoff = 8.3
+ binsize = 4.15 -> bins = 2 2 2
+Memory usage per processor = 2.3974 Mbytes
+Step KinEng TotEng Temp
+ 0 3.8778044 3.8778044 1000
+ 100 2.8126642 2.8126642 725.32391
+ 200 3.7110413 3.7110413 956.99549
+ 300 3.2361084 3.2361084 834.52081
+ 400 3.4625769 3.4625769 892.92201
+ 500 3.4563307 3.4563307 891.31126
+ 600 2.8486343 2.8486343 734.59981
+ 700 3.1183057 3.1183057 804.14208
+ 800 2.9164819 2.9164819 752.09618
+ 900 3.4644161 3.4644161 893.39631
+ 1000 3.5954546 3.5954546 927.18824
+Loop time of 1.11007 on 4 procs for 1000 steps with 31 atoms
+
+Performance: 38.916 ns/day, 0.617 hours/ns, 900.843 timesteps/s
+99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section | min time | avg time | max time |%varavg| %total
+---------------------------------------------------------------
+Pair | 0.906 | 0.99469 | 1.0291 | 5.1 | 89.61
+Neigh | 0.0026186 | 0.0027665 | 0.0028622 | 0.2 | 0.25
+Comm | 0.066125 | 0.10079 | 0.1896 | 16.2 | 9.08
+Output | 0.00012875 | 0.00014615 | 0.00018787 | 0.2 | 0.01
+Modify | 0.0080338 | 0.0083079 | 0.00861 | 0.2 | 0.75
+Other | | 0.003372 | | | 0.30
+
+Nlocal: 7.75 ave 8 max 7 min
+Histogram: 1 0 0 0 0 0 0 0 0 3
+Nghost: 623.5 ave 630 max 616 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs: 0 ave 0 max 0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs: 1083.5 ave 1131 max 988 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+
+Total # of neighbors = 4334
+Ave neighs/atom = 139.806
+Neighbor list builds = 51
+Dangerous builds = 0
+
+Please see the log.cite file for references relevant to this simulation
+
+Total wall time: 0:00:01
diff --git a/examples/USER/misc/agni/vacancy.data b/examples/USER/misc/agni/vacancy.data
new file mode 100644
index 0000000000..82b096d725
--- /dev/null
+++ b/examples/USER/misc/agni/vacancy.data
@@ -0,0 +1,46 @@
+Data File created from VASP POSCAR
+
+31 atoms
+1 atom types
+
+0 8.071125 xlo xhi
+0 8.071125 ylo yhi
+0 8.071125 zlo zhi
+
+Masses
+
+1 26.9815
+
+Atoms
+
+1 1 8.05711986217 3.20498589607 7.09652861184
+2 1 8.05262255028 3.62006786258 3.16719841667
+3 1 2.08891866821 1.38430927213 3.14852514324
+4 1 4.25446836692 3.27689661974 3.35678388118
+5 1 7.92524269451 7.20500664579 3.03232792051
+6 1 6.04056771113 7.24499020906 1.11223380379
+7 1 2.32585852889 5.29910389395 7.31500292009
+8 1 2.09613190567 1.27658214906 7.44277603054
+9 1 3.96852985867 7.2805082905 3.37568009522
+10 1 0.0773420461671 1.29964047903 5.27451616984
+11 1 7.96501442334 1.24471347504 1.17853896176
+12 1 2.13035246804 5.36148411996 3.3817805118
+13 1 2.06211525033 7.25482811482 1.52039033766
+14 1 3.99735704234 7.4099829467 7.05753768668
+15 1 3.84113228596 5.1855444403 1.41642147402
+16 1 0.231862769544 5.38528175164 5.51171817022
+17 1 0.12718452785 5.35814065671 1.11669573581
+18 1 8.05303937039 7.38861123542 7.41398359808
+19 1 1.88506066609 3.17578974033 1.20929473631
+20 1 4.33739926831 1.37976783613 5.28141762358
+21 1 2.23200994743 3.12419127088 5.36881641316
+22 1 6.22871004896 1.34968648416 7.24032447626
+23 1 6.08380394159 1.16222146146 3.30535465675
+24 1 6.16629028099 5.22806528503 3.7675179617
+25 1 4.30194966153 1.14526017671 1.45054175732
+26 1 6.24221620153 5.05377575942 7.17573714759
+27 1 3.92820642281 2.9627641757 7.71515743722
+28 1 4.33686872315 4.73096617728 5.57649231331
+29 1 6.05033104136 3.51389714904 1.34127903322
+30 1 6.27311587476 7.19257797516 5.46814369382
+31 1 1.81274009101 7.47392095028 5.35484578074
diff --git a/examples/threebody/in.threebody b/examples/threebody/in.threebody
index 6eff77d6d6..db11bfec4c 100644
--- a/examples/threebody/in.threebody
+++ b/examples/threebody/in.threebody
@@ -114,3 +114,35 @@ neighbor 1.0 bin
neigh_modify every 1 delay 10 check yes
run 100
+# Test Tersoff/Mod model for Si
+
+clear
+read_restart restart.equil
+
+pair_style tersoff/mod
+pair_coeff * * Si.tersoff.mod Si Si Si Si Si Si Si Si
+
+thermo 10
+fix 1 all nvt temp $t $t 0.1
+fix_modify 1 energy yes
+timestep 1.0e-3
+neighbor 1.0 bin
+neigh_modify every 1 delay 10 check yes
+run 100
+
+# Test Tersoff/Mod/C model for Si
+
+clear
+read_restart restart.equil
+
+pair_style tersoff/mod/c
+pair_coeff * * Si.tersoff.modc Si Si Si Si Si Si Si Si
+
+thermo 10
+fix 1 all nvt temp $t $t 0.1
+fix_modify 1 energy yes
+timestep 1.0e-3
+neighbor 1.0 bin
+neigh_modify every 1 delay 10 check yes
+run 100
+
diff --git a/potentials/Al_prb.agni b/potentials/Al_prb.agni
new file mode 100644
index 0000000000..a191b22220
--- /dev/null
+++ b/potentials/Al_prb.agni
@@ -0,0 +1,1019 @@
+# DATE: 2016-11-11 CONTRIBUTOR: Venkatesh Botu CITATION: Botu, V. and Ramprasad, R., Phys. Rev. B, 92, 094306 (2015)
+# This potential file is parameterized for metal units
+
+generation 1
+n_elements 1
+
+element Al
+
+interaction Al
+Rc 8.0
+Rs 0.0
+neighbors 500
+eta 0.0036 0.0357 0.0715 0.1251 0.2144 0.3573 0.7147 1.4294
+sigma 7.54312006335
+lambda 1e-08
+b -116.143708049
+n_train 1000
+endVar
+
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diff --git a/potentials/Si.tersoff.modc b/potentials/Si.tersoff.modc
new file mode 100644
index 0000000000..6c8224667f
--- /dev/null
+++ b/potentials/Si.tersoff.modc
@@ -0,0 +1,10 @@
+# DATE: 2016-11-09 CONTRIBUTOR: Ganga P Purja Pun (George Mason University, Fairfax) CITATION: Unknown
+#
+# Format:
+# element1 element2 element3
+# beta alpha h eta
+# beta_ters lam2 B R D lam1 A
+# n c1 c2 c3 c4 c5 C
+Si Si Si 3.00000000 1.80536502 -0.38136087 2.16152496
+1 1.39343356 117.78072440 2.87478837 0.33090566 3.18011795 3198.51383127
+1.98633876 0.20123243 614230.04310619 996439.09714140 3.33560562 25.20963770 -0.00592042
diff --git a/src/.gitignore b/src/.gitignore
index 02b05b364b..cb96561845 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -539,6 +539,8 @@
/pair_adp.cpp
/pair_adp.h
+/pair_agni.cpp
+/pair_agni.h
/pair_airebo.cpp
/pair_airebo.h
/pair_airebo_morse.cpp
diff --git a/src/Depend.sh b/src/Depend.sh
index 7eb485cb1d..44964d5182 100644
--- a/src/Depend.sh
+++ b/src/Depend.sh
@@ -53,6 +53,7 @@ fi
if (test $1 = "CLASS2") then
depend GPU
+ depend KOKKOS
depend USER-OMP
fi
diff --git a/src/KOKKOS/Install.sh b/src/KOKKOS/Install.sh
index 95ffdb5ab9..93adf58ef5 100644
--- a/src/KOKKOS/Install.sh
+++ b/src/KOKKOS/Install.sh
@@ -169,6 +169,8 @@ action pair_reax_c_kokkos.cpp pair_reax_c.cpp
action pair_reax_c_kokkos.h pair_reax_c.h
action pair_sw_kokkos.cpp pair_sw.cpp
action pair_sw_kokkos.h pair_sw.h
+action pair_vashishta_kokkos.cpp pair_vashishta.cpp
+action pair_vashishta_kokkos.h pair_vashishta.h
action pair_table_kokkos.cpp
action pair_table_kokkos.h
action pair_tersoff_kokkos.cpp pair_tersoff.cpp
diff --git a/src/KOKKOS/atom_vec_kokkos.h b/src/KOKKOS/atom_vec_kokkos.h
index fbeeaf96be..7ac66f1626 100644
--- a/src/KOKKOS/atom_vec_kokkos.h
+++ b/src/KOKKOS/atom_vec_kokkos.h
@@ -83,8 +83,13 @@ class AtomVecKokkos : public AtomVec {
std::is_same::value,
Kokkos::CudaHostPinnedSpace,typename ViewType::memory_space>::type,
Kokkos::MemoryTraits > mirror_type;
- if(buffer_size < src.capacity())
+ if (buffer_size == 0) {
+ buffer = Kokkos::kokkos_malloc(src.capacity());
+ buffer_size = src.capacity();
+ } else if (buffer_size < src.capacity()) {
buffer = Kokkos::kokkos_realloc(buffer,src.capacity());
+ buffer_size = src.capacity();
+ }
return mirror_type( buffer ,
src.dimension_0() ,
src.dimension_1() ,
@@ -104,8 +109,13 @@ class AtomVecKokkos : public AtomVec {
std::is_same::value,
Kokkos::CudaHostPinnedSpace,typename ViewType::memory_space>::type,
Kokkos::MemoryTraits > mirror_type;
- if(buffer_size < src.capacity())
+ if (buffer_size == 0) {
+ buffer = Kokkos::kokkos_malloc(src.capacity()*sizeof(typename ViewType::value_type));
+ buffer_size = src.capacity();
+ } else if (buffer_size < src.capacity()) {
buffer = Kokkos::kokkos_realloc(buffer,src.capacity()*sizeof(typename ViewType::value_type));
+ buffer_size = src.capacity();
+ }
mirror_type tmp_view( (typename ViewType::value_type*)buffer ,
src.dimension_0() ,
src.dimension_1() ,
diff --git a/src/KOKKOS/neighbor_kokkos.cpp b/src/KOKKOS/neighbor_kokkos.cpp
index 9622129e70..31fa1859f9 100644
--- a/src/KOKKOS/neighbor_kokkos.cpp
+++ b/src/KOKKOS/neighbor_kokkos.cpp
@@ -21,6 +21,11 @@
#include "atom_masks.h"
#include "error.h"
#include "kokkos.h"
+#include "force.h"
+#include "bond.h"
+#include "angle.h"
+#include "dihedral.h"
+#include "improper.h"
using namespace LAMMPS_NS;
@@ -601,7 +606,19 @@ void NeighborKokkos::build_topology_kokkos() {
k_anglelist.modify();
k_dihedrallist.modify();
k_improperlist.modify();
- } else {
+
+ // Transfer topology neighbor lists to Host for non-Kokkos styles
+
+ if (force->bond && force->bond->execution_space == Host)
+ k_bondlist.sync();
+ if (force->angle && force->angle->execution_space == Host)
+ k_anglelist.sync();
+ if (force->dihedral && force->dihedral->execution_space == Host)
+ k_dihedrallist.sync();
+ if (force->improper && force->improper->execution_space == Host)
+ k_improperlist.sync();
+
+ } else {
neighbond_host.build_topology_kk();
k_bondlist = neighbond_host.k_bondlist;
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 162661430b..2908622e87 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -126,26 +126,26 @@ void PairTersoffKokkos::setup_params()
for (i = 1; i <= n; i++)
for (j = 1; j <= n; j++)
for (k = 1; k <= n; k++) {
- m = elem2param[i-1][j-1][k-1];
- k_params.h_view(i,j,k).powerm = params[m].powerm;
- k_params.h_view(i,j,k).gamma = params[m].gamma;
- k_params.h_view(i,j,k).lam3 = params[m].lam3;
- k_params.h_view(i,j,k).c = params[m].c;
- k_params.h_view(i,j,k).d = params[m].d;
- k_params.h_view(i,j,k).h = params[m].h;
- k_params.h_view(i,j,k).powern = params[m].powern;
- k_params.h_view(i,j,k).beta = params[m].beta;
- k_params.h_view(i,j,k).lam2 = params[m].lam2;
- k_params.h_view(i,j,k).bigb = params[m].bigb;
- k_params.h_view(i,j,k).bigr = params[m].bigr;
- k_params.h_view(i,j,k).bigd = params[m].bigd;
- k_params.h_view(i,j,k).lam1 = params[m].lam1;
- k_params.h_view(i,j,k).biga = params[m].biga;
- k_params.h_view(i,j,k).cutsq = params[m].cutsq;
- k_params.h_view(i,j,k).c1 = params[m].c1;
- k_params.h_view(i,j,k).c2 = params[m].c2;
- k_params.h_view(i,j,k).c3 = params[m].c3;
- k_params.h_view(i,j,k).c4 = params[m].c4;
+ m = elem2param[map[i]][map[j]][map[k]];
+ k_params.h_view(i,j,k).powerm = params[m].powerm;
+ k_params.h_view(i,j,k).gamma = params[m].gamma;
+ k_params.h_view(i,j,k).lam3 = params[m].lam3;
+ k_params.h_view(i,j,k).c = params[m].c;
+ k_params.h_view(i,j,k).d = params[m].d;
+ k_params.h_view(i,j,k).h = params[m].h;
+ k_params.h_view(i,j,k).powern = params[m].powern;
+ k_params.h_view(i,j,k).beta = params[m].beta;
+ k_params.h_view(i,j,k).lam2 = params[m].lam2;
+ k_params.h_view(i,j,k).bigb = params[m].bigb;
+ k_params.h_view(i,j,k).bigr = params[m].bigr;
+ k_params.h_view(i,j,k).bigd = params[m].bigd;
+ k_params.h_view(i,j,k).lam1 = params[m].lam1;
+ k_params.h_view(i,j,k).biga = params[m].biga;
+ k_params.h_view(i,j,k).cutsq = params[m].cutsq;
+ k_params.h_view(i,j,k).c1 = params[m].c1;
+ k_params.h_view(i,j,k).c2 = params[m].c2;
+ k_params.h_view(i,j,k).c3 = params[m].c3;
+ k_params.h_view(i,j,k).c4 = params[m].c4;
}
k_params.template modify();
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index 0c8f46a30d..3406c607f3 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -125,27 +125,27 @@ void PairTersoffMODKokkos::setup_params()
for (i = 1; i <= n; i++)
for (j = 1; j <= n; j++)
for (k = 1; k <= n; k++) {
- m = elem2param[i-1][j-1][k-1];
- k_params.h_view(i,j,k).powerm = params[m].powerm;
- k_params.h_view(i,j,k).lam3 = params[m].lam3;
- k_params.h_view(i,j,k).h = params[m].h;
- k_params.h_view(i,j,k).powern = params[m].powern;
- k_params.h_view(i,j,k).beta = params[m].beta;
- k_params.h_view(i,j,k).lam2 = params[m].lam2;
- k_params.h_view(i,j,k).bigb = params[m].bigb;
- k_params.h_view(i,j,k).bigr = params[m].bigr;
- k_params.h_view(i,j,k).bigd = params[m].bigd;
- k_params.h_view(i,j,k).lam1 = params[m].lam1;
- k_params.h_view(i,j,k).biga = params[m].biga;
- k_params.h_view(i,j,k).cutsq = params[m].cutsq;
- k_params.h_view(i,j,k).c1 = params[m].c1;
- k_params.h_view(i,j,k).c2 = params[m].c2;
- k_params.h_view(i,j,k).c3 = params[m].c3;
- k_params.h_view(i,j,k).c4 = params[m].c4;
- k_params.h_view(i,j,k).c5 = params[m].c5;
- k_params.h_view(i,j,k).ca1 = params[m].ca1;
- k_params.h_view(i,j,k).ca4 = params[m].ca4;
- k_params.h_view(i,j,k).powern_del = params[m].powern_del;
+ m = elem2param[map[i]][map[j]][map[k]];
+ k_params.h_view(i,j,k).powerm = params[m].powerm;
+ k_params.h_view(i,j,k).lam3 = params[m].lam3;
+ k_params.h_view(i,j,k).h = params[m].h;
+ k_params.h_view(i,j,k).powern = params[m].powern;
+ k_params.h_view(i,j,k).beta = params[m].beta;
+ k_params.h_view(i,j,k).lam2 = params[m].lam2;
+ k_params.h_view(i,j,k).bigb = params[m].bigb;
+ k_params.h_view(i,j,k).bigr = params[m].bigr;
+ k_params.h_view(i,j,k).bigd = params[m].bigd;
+ k_params.h_view(i,j,k).lam1 = params[m].lam1;
+ k_params.h_view(i,j,k).biga = params[m].biga;
+ k_params.h_view(i,j,k).cutsq = params[m].cutsq;
+ k_params.h_view(i,j,k).c1 = params[m].c1;
+ k_params.h_view(i,j,k).c2 = params[m].c2;
+ k_params.h_view(i,j,k).c3 = params[m].c3;
+ k_params.h_view(i,j,k).c4 = params[m].c4;
+ k_params.h_view(i,j,k).c5 = params[m].c5;
+ k_params.h_view(i,j,k).ca1 = params[m].ca1;
+ k_params.h_view(i,j,k).ca4 = params[m].ca4;
+ k_params.h_view(i,j,k).powern_del = params[m].powern_del;
}
k_params.template modify();
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 6f011aecf4..07341911bd 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -136,30 +136,30 @@ void PairTersoffZBLKokkos::setup_params()
for (i = 1; i <= n; i++)
for (j = 1; j <= n; j++)
for (k = 1; k <= n; k++) {
- m = elem2param[i-1][j-1][k-1];
- k_params.h_view(i,j,k).powerm = params[m].powerm;
- k_params.h_view(i,j,k).gamma = params[m].gamma;
- k_params.h_view(i,j,k).lam3 = params[m].lam3;
- k_params.h_view(i,j,k).c = params[m].c;
- k_params.h_view(i,j,k).d = params[m].d;
- k_params.h_view(i,j,k).h = params[m].h;
- k_params.h_view(i,j,k).powern = params[m].powern;
- k_params.h_view(i,j,k).beta = params[m].beta;
- k_params.h_view(i,j,k).lam2 = params[m].lam2;
- k_params.h_view(i,j,k).bigb = params[m].bigb;
- k_params.h_view(i,j,k).bigr = params[m].bigr;
- k_params.h_view(i,j,k).bigd = params[m].bigd;
- k_params.h_view(i,j,k).lam1 = params[m].lam1;
- k_params.h_view(i,j,k).biga = params[m].biga;
- k_params.h_view(i,j,k).cutsq = params[m].cutsq;
- k_params.h_view(i,j,k).c1 = params[m].c1;
- k_params.h_view(i,j,k).c2 = params[m].c2;
- k_params.h_view(i,j,k).c3 = params[m].c3;
- k_params.h_view(i,j,k).c4 = params[m].c4;
- k_params.h_view(i,j,k).Z_i = params[m].Z_i;
- k_params.h_view(i,j,k).Z_j = params[m].Z_j;
- k_params.h_view(i,j,k).ZBLcut = params[m].ZBLcut;
- k_params.h_view(i,j,k).ZBLexpscale = params[m].ZBLexpscale;
+ m = elem2param[map[i]][map[j]][map[k]];
+ k_params.h_view(i,j,k).powerm = params[m].powerm;
+ k_params.h_view(i,j,k).gamma = params[m].gamma;
+ k_params.h_view(i,j,k).lam3 = params[m].lam3;
+ k_params.h_view(i,j,k).c = params[m].c;
+ k_params.h_view(i,j,k).d = params[m].d;
+ k_params.h_view(i,j,k).h = params[m].h;
+ k_params.h_view(i,j,k).powern = params[m].powern;
+ k_params.h_view(i,j,k).beta = params[m].beta;
+ k_params.h_view(i,j,k).lam2 = params[m].lam2;
+ k_params.h_view(i,j,k).bigb = params[m].bigb;
+ k_params.h_view(i,j,k).bigr = params[m].bigr;
+ k_params.h_view(i,j,k).bigd = params[m].bigd;
+ k_params.h_view(i,j,k).lam1 = params[m].lam1;
+ k_params.h_view(i,j,k).biga = params[m].biga;
+ k_params.h_view(i,j,k).cutsq = params[m].cutsq;
+ k_params.h_view(i,j,k).c1 = params[m].c1;
+ k_params.h_view(i,j,k).c2 = params[m].c2;
+ k_params.h_view(i,j,k).c3 = params[m].c3;
+ k_params.h_view(i,j,k).c4 = params[m].c4;
+ k_params.h_view(i,j,k).Z_i = params[m].Z_i;
+ k_params.h_view(i,j,k).Z_j = params[m].Z_j;
+ k_params.h_view(i,j,k).ZBLcut = params[m].ZBLcut;
+ k_params.h_view(i,j,k).ZBLexpscale = params[m].ZBLexpscale;
}
k_params.template modify();
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
new file mode 100644
index 0000000000..73e4e04f98
--- /dev/null
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -0,0 +1,961 @@
+/* ----------------------------------------------------------------------
+ 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 author: Stan Moore (SNL)
+ Anders Hafreager (UiO), andershaf@gmail.com
+------------------------------------------------------------------------- */
+
+#include
+#include
+#include
+#include
+#include "pair_vashishta_kokkos.h"
+#include "kokkos.h"
+#include "pair_kokkos.h"
+#include "atom_kokkos.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list_kokkos.h"
+#include "memory.h"
+#include "error.h"
+#include "atom_masks.h"
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+template
+PairVashishtaKokkos::PairVashishtaKokkos(LAMMPS *lmp) : PairVashishta(lmp)
+{
+ respa_enable = 0;
+
+ atomKK = (AtomKokkos *) atom;
+ execution_space = ExecutionSpaceFromDevice::space;
+ datamask_read = X_MASK | F_MASK | TAG_MASK | TYPE_MASK | ENERGY_MASK | VIRIAL_MASK;
+ datamask_modify = F_MASK | ENERGY_MASK | VIRIAL_MASK;
+}
+
+/* ----------------------------------------------------------------------
+ check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+template
+PairVashishtaKokkos::~PairVashishtaKokkos()
+{
+ if (!copymode) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->destroy_kokkos(k_vatom,vatom);
+ eatom = NULL;
+ vatom = NULL;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairVashishtaKokkos::compute(int eflag_in, int vflag_in)
+{
+ eflag = eflag_in;
+ vflag = vflag_in;
+
+ if (neighflag == FULL) no_virial_fdotr_compute = 1;
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ // reallocate per-atom arrays if necessary
+
+ if (eflag_atom) {
+ memory->destroy_kokkos(k_eatom,eatom);
+ memory->create_kokkos(k_eatom,eatom,maxeatom,"pair:eatom");
+ d_eatom = k_eatom.d_view;
+ }
+ if (vflag_atom) {
+ memory->destroy_kokkos(k_vatom,vatom);
+ memory->create_kokkos(k_vatom,vatom,maxvatom,6,"pair:vatom");
+ d_vatom = k_vatom.d_view;
+ }
+
+ atomKK->sync(execution_space,datamask_read);
+ if (eflag || vflag) atomKK->modified(execution_space,datamask_modify);
+ else atomKK->modified(execution_space,F_MASK);
+
+ x = atomKK->k_x.view();
+ f = atomKK->k_f.view();
+ tag = atomKK->k_tag.view();
+ type = atomKK->k_type.view();
+ nlocal = atom->nlocal;
+ newton_pair = force->newton_pair;
+ nall = atom->nlocal + atom->nghost;
+
+ inum = list->inum;
+ const int ignum = inum + list->gnum;
+ NeighListKokkos* k_list = static_cast*>(list);
+ d_ilist = k_list->d_ilist;
+ d_numneigh = k_list->d_numneigh;
+ d_neighbors = k_list->d_neighbors;
+
+ k_list->clean_copy();
+ copymode = 1;
+
+ EV_FLOAT ev;
+ EV_FLOAT ev_all;
+
+ int max_neighs = d_neighbors.dimension_1();
+
+ if ((d_neighbors_short_2body.dimension_1() != max_neighs) ||
+ (d_neighbors_short_2body.dimension_0() != ignum)) {
+ d_neighbors_short_2body = Kokkos::View("Vashishta::neighbors_short_2body",ignum,max_neighs);
+ }
+ if (d_numneigh_short_2body.dimension_0()!=ignum) {
+ d_numneigh_short_2body = Kokkos::View("Vashishta::numneighs_short_2body",ignum);
+ }
+
+ if ((d_neighbors_short_3body.dimension_1() != max_neighs) ||
+ (d_neighbors_short_3body.dimension_0() != ignum)) {
+ d_neighbors_short_3body = Kokkos::View("Vashishta::neighbors_short_3body",ignum,max_neighs);
+ }
+
+ if (d_numneigh_short_3body.dimension_0()!=ignum) {
+ d_numneigh_short_3body = Kokkos::View("Vashishta::numneighs_short_3body",ignum);
+ }
+
+ Kokkos::parallel_for(Kokkos::RangePolicy(0,neighflag==FULL?ignum:inum), *this);
+
+
+
+ // loop over neighbor list of my atoms
+
+ if (neighflag == HALF) {
+ if (evflag)
+ Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+ else
+ Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+ ev_all += ev;
+ } else if (neighflag == HALFTHREAD) {
+ if (evflag)
+ Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+ else
+ Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+ ev_all += ev;
+ } else if (neighflag == FULL) {
+ if (evflag)
+ Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,inum),*this,ev);
+ else
+ Kokkos::parallel_for(Kokkos::RangePolicy >(0,inum),*this);
+ ev_all += ev;
+
+ if (evflag)
+ Kokkos::parallel_reduce(Kokkos::RangePolicy >(0,ignum),*this,ev);
+ else
+ Kokkos::parallel_for(Kokkos::RangePolicy >(0,ignum),*this);
+ ev_all += ev;
+ }
+
+ if (eflag_global) eng_vdwl += ev_all.evdwl;
+ if (vflag_global) {
+ virial[0] += ev_all.v[0];
+ virial[1] += ev_all.v[1];
+ virial[2] += ev_all.v[2];
+ virial[3] += ev_all.v[3];
+ virial[4] += ev_all.v[4];
+ virial[5] += ev_all.v[5];
+ }
+
+ if (vflag_fdotr) pair_virial_fdotr_compute(this);
+
+ if (eflag_atom) {
+ k_eatom.template modify();
+ k_eatom.template sync();
+ }
+
+ if (vflag_atom) {
+ k_vatom.template modify();
+ k_vatom.template sync();
+ }
+
+ copymode = 0;
+}
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeShortNeigh, const int& ii) const {
+ const int i = d_ilist[ii];
+ const int itype = d_map[type[i]];
+ const X_FLOAT xtmp = x(i,0);
+ const X_FLOAT ytmp = x(i,1);
+ const X_FLOAT ztmp = x(i,2);
+
+ const int jnum = d_numneigh[i];
+ int inside_2body = 0;
+ int inside_3body = 0;
+ for (int jj = 0; jj < jnum; jj++) {
+ int j = d_neighbors(i,jj);
+ j &= NEIGHMASK;
+ const int jtype = d_map[type[j]];
+ const int ijparam = d_elem2param(itype,jtype,jtype);
+
+ const X_FLOAT delx = xtmp - x(j,0);
+ const X_FLOAT dely = ytmp - x(j,1);
+ const X_FLOAT delz = ztmp - x(j,2);
+ const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+ if (rsq < d_params[ijparam].cutsq) {
+ d_neighbors_short_2body(i,inside_2body) = j;
+ inside_2body++;
+ }
+
+ if (rsq < d_params[ijparam].cutsq2) {
+ d_neighbors_short_3body(i,inside_3body) = j;
+ inside_3body++;
+ }
+ }
+ d_numneigh_short_2body(i) = inside_2body;
+ d_numneigh_short_3body(i) = inside_3body;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeHalf, const int &ii, EV_FLOAT& ev) const {
+
+ // The f array is atomic
+
+ Kokkos::View::value> > a_f = f;
+
+ F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
+ F_FLOAT evdwl = 0.0;
+ F_FLOAT fpair = 0.0;
+
+ const int i = d_ilist[ii];
+ const tagint itag = tag[i];
+ const int itype = d_map[type[i]];
+ const X_FLOAT xtmp = x(i,0);
+ const X_FLOAT ytmp = x(i,1);
+ const X_FLOAT ztmp = x(i,2);
+
+ // two-body interactions, skip half of them
+
+ const int jnum = d_numneigh_short_2body[i];
+
+ F_FLOAT fxtmpi = 0.0;
+ F_FLOAT fytmpi = 0.0;
+ F_FLOAT fztmpi = 0.0;
+
+ for (int jj = 0; jj < jnum; jj++) {
+ int j = d_neighbors_short_2body(i,jj);
+ j &= NEIGHMASK;
+ const tagint jtag = tag[j];
+
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) continue;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) continue;
+ } else {
+ if (x(j,2) < ztmp) continue;
+ if (x(j,2) == ztmp && x(j,1) < ytmp) continue;
+ if (x(j,2) == ztmp && x(j,1) == ytmp && x(j,0) < xtmp) continue;
+ }
+
+ const int jtype = d_map[type[j]];
+
+ const X_FLOAT delx = xtmp - x(j,0);
+ const X_FLOAT dely = ytmp - x(j,1);
+ const X_FLOAT delz = ztmp - x(j,2);
+ const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+ const int ijparam = d_elem2param(itype,jtype,jtype);
+
+ twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
+
+ fxtmpi += delx*fpair;
+ fytmpi += dely*fpair;
+ fztmpi += delz*fpair;
+ a_f(j,0) -= delx*fpair;
+ a_f(j,1) -= dely*fpair;
+ a_f(j,2) -= delz*fpair;
+
+ if (EVFLAG) {
+ if (eflag) ev.evdwl += evdwl;
+ if (vflag_either || eflag_atom) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
+ }
+ }
+
+ const int jnumm1 = d_numneigh_short_3body[i];
+
+ for (int jj = 0; jj < jnumm1-1; jj++) {
+ int j = d_neighbors_short_3body(i,jj);
+ j &= NEIGHMASK;
+ const int jtype = d_map[type[j]];
+ const int ijparam = d_elem2param(itype,jtype,jtype);
+ delr1[0] = x(j,0) - xtmp;
+ delr1[1] = x(j,1) - ytmp;
+ delr1[2] = x(j,2) - ztmp;
+ const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+
+ F_FLOAT fxtmpj = 0.0;
+ F_FLOAT fytmpj = 0.0;
+ F_FLOAT fztmpj = 0.0;
+
+ for (int kk = jj+1; kk < jnumm1; kk++) {
+ int k = d_neighbors_short_3body(i,kk);
+ k &= NEIGHMASK;
+ const int ktype = d_map[type[k]];
+ const int ikparam = d_elem2param(itype,ktype,ktype);
+ const int ijkparam = d_elem2param(itype,jtype,ktype);
+
+ delr2[0] = x(k,0) - xtmp;
+ delr2[1] = x(k,1) - ytmp;
+ delr2[2] = x(k,2) - ztmp;
+ const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+
+ threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
+ rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+
+ fxtmpi -= fj[0] + fk[0];
+ fytmpi -= fj[1] + fk[1];
+ fztmpi -= fj[2] + fk[2];
+ fxtmpj += fj[0];
+ fytmpj += fj[1];
+ fztmpj += fj[2];
+ a_f(k,0) += fk[0];
+ a_f(k,1) += fk[1];
+ a_f(k,2) += fk[2];
+
+ if (EVFLAG) {
+ if (eflag) ev.evdwl += evdwl;
+ if (vflag_either || eflag_atom) this->template ev_tally3(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+ }
+ }
+
+ a_f(j,0) += fxtmpj;
+ a_f(j,1) += fytmpj;
+ a_f(j,2) += fztmpj;
+ }
+
+ a_f(i,0) += fxtmpi;
+ a_f(i,1) += fytmpi;
+ a_f(i,2) += fztmpi;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeHalf, const int &ii) const {
+ EV_FLOAT ev;
+ this->template operator()(TagPairVashishtaComputeHalf(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeFullA, const int &ii, EV_FLOAT& ev) const {
+
+ F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
+ F_FLOAT evdwl = 0.0;
+ F_FLOAT fpair = 0.0;
+
+ const int i = d_ilist[ii];
+
+ const tagint itag = tag[i];
+ const int itype = d_map[type[i]];
+ const X_FLOAT xtmp = x(i,0);
+ const X_FLOAT ytmp = x(i,1);
+ const X_FLOAT ztmp = x(i,2);
+
+ // two-body interactions
+
+ const int jnum = d_numneigh_short_2body[i];
+
+ F_FLOAT fxtmpi = 0.0;
+ F_FLOAT fytmpi = 0.0;
+ F_FLOAT fztmpi = 0.0;
+
+ for (int jj = 0; jj < jnum; jj++) {
+ int j = d_neighbors_short_2body(i,jj);
+ j &= NEIGHMASK;
+ const tagint jtag = tag[j];
+
+ const int jtype = d_map[type[j]];
+
+ const X_FLOAT delx = xtmp - x(j,0);
+ const X_FLOAT dely = ytmp - x(j,1);
+ const X_FLOAT delz = ztmp - x(j,2);
+ const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
+
+ const int ijparam = d_elem2param(itype,jtype,jtype);
+
+ twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
+
+ fxtmpi += delx*fpair;
+ fytmpi += dely*fpair;
+ fztmpi += delz*fpair;
+
+ if (EVFLAG) {
+ if (eflag) ev.evdwl += 0.5*evdwl;
+ if (vflag_either || eflag_atom) this->template ev_tally(ev,i,j,evdwl,fpair,delx,dely,delz);
+ }
+ }
+
+ const int jnumm1 = d_numneigh_short_3body[i];
+
+ for (int jj = 0; jj < jnumm1-1; jj++) {
+ int j = d_neighbors_short_3body(i,jj);
+ j &= NEIGHMASK;
+ const int jtype = d_map[type[j]];
+ const int ijparam = d_elem2param(itype,jtype,jtype);
+ delr1[0] = x(j,0) - xtmp;
+ delr1[1] = x(j,1) - ytmp;
+ delr1[2] = x(j,2) - ztmp;
+ const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+
+ for (int kk = jj+1; kk < jnumm1; kk++) {
+ int k = d_neighbors_short_3body(i,kk);
+ k &= NEIGHMASK;
+ const int ktype = d_map[type[k]];
+ const int ikparam = d_elem2param(itype,ktype,ktype);
+ const int ijkparam = d_elem2param(itype,jtype,ktype);
+
+ delr2[0] = x(k,0) - xtmp;
+ delr2[1] = x(k,1) - ytmp;
+ delr2[2] = x(k,2) - ztmp;
+ const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+
+ threebody(d_params[ijparam],d_params[ikparam],d_params[ijkparam],
+ rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+
+ fxtmpi -= fj[0] + fk[0];
+ fytmpi -= fj[1] + fk[1];
+ fztmpi -= fj[2] + fk[2];
+
+ if (EVFLAG) {
+ if (eflag) ev.evdwl += evdwl;
+ if (vflag_either || eflag_atom) this->template ev_tally3(ev,i,j,k,evdwl,0.0,fj,fk,delr1,delr2);
+ }
+ }
+ }
+
+ f(i,0) += fxtmpi;
+ f(i,1) += fytmpi;
+ f(i,2) += fztmpi;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeFullA, const int &ii) const {
+ EV_FLOAT ev;
+ this->template operator()(TagPairVashishtaComputeFullA(), ii, ev);
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeFullB, const int &ii, EV_FLOAT& ev) const {
+
+ F_FLOAT delr1[3],delr2[3],fj[3],fk[3];
+ F_FLOAT evdwl = 0.0;
+ F_FLOAT fpair = 0.0;
+
+ const int i = d_ilist[ii];
+
+ const int itype = d_map[type[i]];
+ const X_FLOAT xtmpi = x(i,0);
+ const X_FLOAT ytmpi = x(i,1);
+ const X_FLOAT ztmpi = x(i,2);
+
+ const int jnum = d_numneigh_short_3body[i];
+
+ F_FLOAT fxtmpi = 0.0;
+ F_FLOAT fytmpi = 0.0;
+ F_FLOAT fztmpi = 0.0;
+
+ for (int jj = 0; jj < jnum; jj++) {
+ int j = d_neighbors_short_3body(i,jj);
+ j &= NEIGHMASK;
+ if (j >= nlocal) continue;
+ const int jtype = d_map[type[j]];
+ const int jiparam = d_elem2param(jtype,itype,itype);
+ const X_FLOAT xtmpj = x(j,0);
+ const X_FLOAT ytmpj = x(j,1);
+ const X_FLOAT ztmpj = x(j,2);
+
+ delr1[0] = xtmpi - xtmpj;
+ delr1[1] = ytmpi - ytmpj;
+ delr1[2] = ztmpi - ztmpj;
+ const F_FLOAT rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+
+ const int j_jnum = d_numneigh_short_3body[j];
+
+ for (int kk = 0; kk < j_jnum; kk++) {
+ int k = d_neighbors_short_3body(j,kk);
+ k &= NEIGHMASK;
+ if (k == i) continue;
+ const int ktype = d_map[type[k]];
+ const int jkparam = d_elem2param(jtype,ktype,ktype);
+ const int jikparam = d_elem2param(jtype,itype,ktype);
+
+ delr2[0] = x(k,0) - xtmpj;
+ delr2[1] = x(k,1) - ytmpj;
+ delr2[2] = x(k,2) - ztmpj;
+ const F_FLOAT rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+
+ if (vflag_atom)
+ threebody(d_params[jiparam],d_params[jkparam],d_params[jikparam],
+ rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl);
+ else
+ threebodyj(d_params[jiparam],d_params[jkparam],d_params[jikparam],
+ rsq1,rsq2,delr1,delr2,fj);
+
+ fxtmpi += fj[0];
+ fytmpi += fj[1];
+ fztmpi += fj[2];
+
+ if (EVFLAG)
+ if (vflag_atom || eflag_atom) ev_tally3_atom(ev,i,evdwl,0.0,fj,fk,delr1,delr2);
+ }
+ }
+
+ f(i,0) += fxtmpi;
+ f(i,1) += fytmpi;
+ f(i,2) += fztmpi;
+}
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::operator()(TagPairVashishtaComputeFullB, const int &ii) const {
+ EV_FLOAT ev;
+ this->template operator()(TagPairVashishtaComputeFullB(), ii, ev);
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+template
+void PairVashishtaKokkos::coeff(int narg, char **arg)
+{
+ PairVashishta::coeff(narg,arg);
+
+ // sync map
+
+ int n = atom->ntypes;
+
+ DAT::tdual_int_1d k_map = DAT::tdual_int_1d("pair:map",n+1);
+ HAT::t_int_1d h_map = k_map.h_view;
+
+ for (int i = 1; i <= n; i++)
+ h_map[i] = map[i];
+
+ k_map.template modify();
+ k_map.template sync();
+
+ d_map = k_map.d_view;
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+template
+void PairVashishtaKokkos::init_style()
+{
+ PairVashishta::init_style();
+
+ // irequest = neigh request made by parent class
+
+ neighflag = lmp->kokkos->neighflag;
+ int irequest = neighbor->nrequest - 1;
+
+ neighbor->requests[irequest]->
+ kokkos_host = Kokkos::Impl::is_same::value &&
+ !Kokkos::Impl::is_same::value;
+ neighbor->requests[irequest]->
+ kokkos_device = Kokkos::Impl::is_same::value;
+
+ // always request a full neighbor list
+
+ if (neighflag == FULL || neighflag == HALF || neighflag == HALFTHREAD) {
+ neighbor->requests[irequest]->full = 1;
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full_cluster = 0;
+ if (neighflag == FULL)
+ neighbor->requests[irequest]->ghost = 1;
+ else
+ neighbor->requests[irequest]->ghost = 0;
+ } else {
+ error->all(FLERR,"Cannot use chosen neighbor list style with pair vashishta/kk");
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+void PairVashishtaKokkos::setup_params()
+{
+ PairVashishta::setup_params();
+
+ // sync elem2param and params
+
+ tdual_int_3d k_elem2param = tdual_int_3d("pair:elem2param",nelements,nelements,nelements);
+ t_host_int_3d h_elem2param = k_elem2param.h_view;
+
+ tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
+ t_host_param_1d h_params = k_params.h_view;
+
+ for (int i = 0; i < nelements; i++)
+ for (int j = 0; j < nelements; j++)
+ for (int k = 0; k < nelements; k++)
+ h_elem2param(i,j,k) = elem2param[i][j][k];
+
+ for (int m = 0; m < nparams; m++)
+ h_params[m] = params[m];
+
+ k_elem2param.template modify();
+ k_elem2param.template sync();
+ k_params.template modify();
+ k_params.template sync();
+
+ d_elem2param = k_elem2param.d_view;
+ d_params = k_params.d_view;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::twobody(const Param& param, const F_FLOAT& rsq, F_FLOAT& fforce,
+ const int& eflag, F_FLOAT& eng) const
+{
+ F_FLOAT r,rinvsq,r4inv,r6inv,reta,lam1r,lam4r,vc2,vc3;
+ r = sqrt(rsq);
+ rinvsq = 1.0/rsq;
+ r4inv = rinvsq*rinvsq;
+ r6inv = rinvsq*r4inv;
+ reta = pow(r,-param.eta);
+ lam1r = r*param.lam1inv;
+ lam4r = r*param.lam4inv;
+ vc2 = param.zizj * exp(-lam1r)/r;
+ vc3 = param.mbigd * r4inv*exp(-lam4r);
+
+ fforce = (param.dvrc*r
+ - (4.0*vc3 + lam4r*vc3+param.big6w*r6inv
+ - param.heta*reta - vc2 - lam1r*vc2)
+ ) * rinvsq;
+
+ if (eflag) eng = param.bigh*reta + vc2 - vc3 - param.bigw*r6inv - r*param.dvrc + param.c0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::threebody(const Param& paramij, const Param& paramik, const Param& paramijk,
+ const F_FLOAT& rsq1, const F_FLOAT& rsq2,
+ F_FLOAT *delr1, F_FLOAT *delr2,
+ F_FLOAT *fj, F_FLOAT *fk, const int& eflag, F_FLOAT& eng) const
+{
+ F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
+ F_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
+ F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2,pcsinv,pcsinvsq,pcs;
+ F_FLOAT facang,facang12,csfacang,csfac1,csfac2;
+
+ r1 = sqrt(rsq1);
+ rinvsq1 = 1.0/rsq1;
+ rainv1 = 1.0/(r1 - paramij.r0);
+ gsrainv1 = paramij.gamma * rainv1;
+ gsrainvsq1 = gsrainv1*rainv1/r1;
+ expgsrainv1 = exp(gsrainv1);
+
+ r2 = sqrt(rsq2);
+ rinvsq2 = 1.0/rsq2;
+ rainv2 = 1.0/(r2 - paramik.r0);
+ gsrainv2 = paramik.gamma * rainv2;
+ gsrainvsq2 = gsrainv2*rainv2/r2;
+ expgsrainv2 = exp(gsrainv2);
+
+ rinv12 = 1.0/(r1*r2);
+ cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
+ delcs = cs - paramijk.costheta;
+ delcssq = delcs*delcs;
+ pcsinv = paramijk.bigc*delcssq + 1.0;
+ pcsinvsq = pcsinv*pcsinv;
+ pcs = delcssq/pcsinv;
+
+ facexp = expgsrainv1*expgsrainv2;
+
+ facrad = paramijk.bigb * facexp * pcs;
+ frad1 = facrad*gsrainvsq1;
+ frad2 = facrad*gsrainvsq2;
+ facang = paramijk.big2b * facexp * delcs/pcsinvsq;
+ facang12 = rinv12*facang;
+ csfacang = cs*facang;
+ csfac1 = rinvsq1*csfacang;
+
+ fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
+ fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
+ fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
+
+ csfac2 = rinvsq2*csfacang;
+
+ fk[0] = delr2[0]*(frad2+csfac2)-delr1[0]*facang12;
+ fk[1] = delr2[1]*(frad2+csfac2)-delr1[1]*facang12;
+ fk[2] = delr2[2]*(frad2+csfac2)-delr1[2]*facang12;
+
+ if (eflag) eng = facrad;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::threebodyj(const Param& paramij, const Param& paramik, const Param& paramijk,
+ const F_FLOAT& rsq1, const F_FLOAT& rsq2, F_FLOAT *delr1, F_FLOAT *delr2, F_FLOAT *fj) const
+{
+ F_FLOAT r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1;
+ F_FLOAT r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2;
+ F_FLOAT rinv12,cs,delcs,delcssq,facexp,facrad,frad1,frad2,pcsinv,pcsinvsq,pcs;
+ F_FLOAT facang,facang12,csfacang,csfac1,csfac2;
+
+ r1 = sqrt(rsq1);
+ rinvsq1 = 1.0/rsq1;
+ rainv1 = 1.0/(r1 - paramij.r0);
+ gsrainv1 = paramij.gamma * rainv1;
+ gsrainvsq1 = gsrainv1*rainv1/r1;
+ expgsrainv1 = exp(gsrainv1);
+
+ r2 = sqrt(rsq2);
+ rinvsq2 = 1.0/rsq2;
+ rainv2 = 1.0/(r2 - paramik.r0);
+ gsrainv2 = paramik.gamma * rainv2;
+ gsrainvsq2 = gsrainv2*rainv2/r2;
+ expgsrainv2 = exp(gsrainv2);
+
+ rinv12 = 1.0/(r1*r2);
+ cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12;
+ delcs = cs - paramijk.costheta;
+ delcssq = delcs*delcs;
+ pcsinv = paramijk.bigc*delcssq + 1.0;
+ pcsinvsq = pcsinv*pcsinv;
+ pcs = delcssq/pcsinv;
+
+ facexp = expgsrainv1*expgsrainv2;
+
+ facrad = paramijk.bigb * facexp * pcs;
+ frad1 = facrad*gsrainvsq1;
+ frad2 = facrad*gsrainvsq2;
+ facang = paramijk.big2b * facexp * delcs/pcsinvsq;
+ facang12 = rinv12*facang;
+ csfacang = cs*facang;
+ csfac1 = rinvsq1*csfacang;
+
+ fj[0] = delr1[0]*(frad1+csfac1)-delr2[0]*facang12;
+ fj[1] = delr1[1]*(frad1+csfac1)-delr2[1]*facang12;
+ fj[2] = delr1[2]*(frad1+csfac1)-delr2[2]*facang12;
+}
+
+/* ---------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+ const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+ const F_FLOAT &dely, const F_FLOAT &delz) const
+{
+ const int VFLAG = vflag_either;
+
+ // The eatom and vatom arrays are atomic for half/thread neighbor list
+
+ Kokkos::View::value> > v_eatom = k_eatom.view();
+ Kokkos::View::value> > v_vatom = k_vatom.view();
+
+
+ if (eflag_atom) {
+ const E_FLOAT epairhalf = 0.5 * epair;
+ v_eatom[i] += epairhalf;
+ if (NEIGHFLAG != FULL)
+ v_eatom[j] += epairhalf;
+ }
+
+ if (VFLAG) {
+ const E_FLOAT v0 = delx*delx*fpair;
+ const E_FLOAT v1 = dely*dely*fpair;
+ const E_FLOAT v2 = delz*delz*fpair;
+ const E_FLOAT v3 = delx*dely*fpair;
+ const E_FLOAT v4 = delx*delz*fpair;
+ const E_FLOAT v5 = dely*delz*fpair;
+
+ if (vflag_global) {
+ if (NEIGHFLAG != FULL) {
+ ev.v[0] += v0;
+ ev.v[1] += v1;
+ ev.v[2] += v2;
+ ev.v[3] += v3;
+ ev.v[4] += v4;
+ ev.v[5] += v5;
+ } else {
+ ev.v[0] += 0.5*v0;
+ ev.v[1] += 0.5*v1;
+ ev.v[2] += 0.5*v2;
+ ev.v[3] += 0.5*v3;
+ ev.v[4] += 0.5*v4;
+ ev.v[5] += 0.5*v5;
+ }
+ }
+
+ if (vflag_atom) {
+ v_vatom(i,0) += 0.5*v0;
+ v_vatom(i,1) += 0.5*v1;
+ v_vatom(i,2) += 0.5*v2;
+ v_vatom(i,3) += 0.5*v3;
+ v_vatom(i,4) += 0.5*v4;
+ v_vatom(i,5) += 0.5*v5;
+
+ if (NEIGHFLAG != FULL) {
+ v_vatom(j,0) += 0.5*v0;
+ v_vatom(j,1) += 0.5*v1;
+ v_vatom(j,2) += 0.5*v2;
+ v_vatom(j,3) += 0.5*v3;
+ v_vatom(j,4) += 0.5*v4;
+ v_vatom(j,5) += 0.5*v5;
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ tally eng_vdwl and virial into global and per-atom accumulators
+ called by SW and hbond potentials, newton_pair is always on
+ virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
+ ------------------------------------------------------------------------- */
+
+template
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
+ const F_FLOAT &evdwl, const F_FLOAT &ecoul,
+ F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
+{
+ F_FLOAT epairthird,v[6];
+
+ const int VFLAG = vflag_either;
+
+// The eatom and vatom arrays are atomic for half/thread neighbor list
+
+ Kokkos::View::value> > v_eatom = k_eatom.view();
+ Kokkos::View::value> > v_vatom = k_vatom.view();
+
+ if (eflag_atom) {
+ epairthird = THIRD * (evdwl + ecoul);
+ v_eatom[i] += epairthird;
+ if (NEIGHFLAG != FULL) {
+ v_eatom[j] += epairthird;
+ v_eatom[k] += epairthird;
+ }
+ }
+
+ if (VFLAG) {
+ v[0] = drji[0]*fj[0] + drki[0]*fk[0];
+ v[1] = drji[1]*fj[1] + drki[1]*fk[1];
+ v[2] = drji[2]*fj[2] + drki[2]*fk[2];
+ v[3] = drji[0]*fj[1] + drki[0]*fk[1];
+ v[4] = drji[0]*fj[2] + drki[0]*fk[2];
+ v[5] = drji[1]*fj[2] + drki[1]*fk[2];
+
+ if (vflag_global) {
+ ev.v[0] += v[0];
+ ev.v[1] += v[1];
+ ev.v[2] += v[2];
+ ev.v[3] += v[3];
+ ev.v[4] += v[4];
+ ev.v[5] += v[5];
+ }
+
+ if (vflag_atom) {
+ v_vatom(i,0) += THIRD*v[0]; v_vatom(i,1) += THIRD*v[1];
+ v_vatom(i,2) += THIRD*v[2]; v_vatom(i,3) += THIRD*v[3];
+ v_vatom(i,4) += THIRD*v[4]; v_vatom(i,5) += THIRD*v[5];
+
+ if (NEIGHFLAG != FULL) {
+ v_vatom(j,0) += THIRD*v[0]; v_vatom(j,1) += THIRD*v[1];
+ v_vatom(j,2) += THIRD*v[2]; v_vatom(j,3) += THIRD*v[3];
+ v_vatom(j,4) += THIRD*v[4]; v_vatom(j,5) += THIRD*v[5];
+
+ v_vatom(k,0) += THIRD*v[0]; v_vatom(k,1) += THIRD*v[1];
+ v_vatom(k,2) += THIRD*v[2]; v_vatom(k,3) += THIRD*v[3];
+ v_vatom(k,4) += THIRD*v[4]; v_vatom(k,5) += THIRD*v[5];
+ }
+ }
+ }
+}
+
+/* ----------------------------------------------------------------------
+ tally eng_vdwl and virial into global and per-atom accumulators
+ called by SW and hbond potentials, newton_pair is always on
+ virial = riFi + rjFj + rkFk = (rj-ri) Fj + (rk-ri) Fk = drji*fj + drki*fk
+ ------------------------------------------------------------------------- */
+
+template
+KOKKOS_INLINE_FUNCTION
+void PairVashishtaKokkos::ev_tally3_atom(EV_FLOAT &ev, const int &i,
+ const F_FLOAT &evdwl, const F_FLOAT &ecoul,
+ F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const
+{
+ F_FLOAT epairthird,v[6];
+
+ const int VFLAG = vflag_either;
+
+ if (eflag_atom) {
+ epairthird = THIRD * (evdwl + ecoul);
+ d_eatom[i] += epairthird;
+ }
+
+ if (VFLAG) {
+ v[0] = drji[0]*fj[0] + drki[0]*fk[0];
+ v[1] = drji[1]*fj[1] + drki[1]*fk[1];
+ v[2] = drji[2]*fj[2] + drki[2]*fk[2];
+ v[3] = drji[0]*fj[1] + drki[0]*fk[1];
+ v[4] = drji[0]*fj[2] + drki[0]*fk[2];
+ v[5] = drji[1]*fj[2] + drki[1]*fk[2];
+
+ if (vflag_atom) {
+ d_vatom(i,0) += THIRD*v[0]; d_vatom(i,1) += THIRD*v[1];
+ d_vatom(i,2) += THIRD*v[2]; d_vatom(i,3) += THIRD*v[3];
+ d_vatom(i,4) += THIRD*v[4]; d_vatom(i,5) += THIRD*v[5];
+ }
+ }
+}
+
+namespace LAMMPS_NS {
+template class PairVashishtaKokkos;
+#ifdef KOKKOS_HAVE_CUDA
+template class PairVashishtaKokkos;
+#endif
+}
+
diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h
new file mode 100644
index 0000000000..8bc4d621c2
--- /dev/null
+++ b/src/KOKKOS/pair_vashishta_kokkos.h
@@ -0,0 +1,162 @@
+/* ----------------------------------------------------------------------
+ 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(vashishta/kk,PairVashishtaKokkos)
+PairStyle(vashishta/kk/device,PairVashishtaKokkos)
+PairStyle(vashishta/kk/host,PairVashishtaKokkos)
+
+#else
+
+#ifndef LMP_PAIR_VASHISHTA_KOKKOS_H
+#define LMP_PAIR_VASHISHTA_KOKKOS_H
+
+#include "pair_vashishta.h"
+#include "pair_kokkos.h"
+
+template
+struct TagPairVashishtaComputeHalf{};
+
+template
+struct TagPairVashishtaComputeFullA{};
+
+template
+struct TagPairVashishtaComputeFullB{};
+
+struct TagPairVashishtaComputeShortNeigh{};
+
+namespace LAMMPS_NS {
+
+template
+class PairVashishtaKokkos : public PairVashishta {
+ public:
+ enum {EnabledNeighFlags=FULL};
+ enum {COUL_FLAG=0};
+ typedef DeviceType device_type;
+ typedef ArrayTypes AT;
+ typedef EV_FLOAT value_type;
+
+ PairVashishtaKokkos(class LAMMPS *);
+ virtual ~PairVashishtaKokkos();
+ virtual void compute(int, int);
+ virtual void coeff(int, char **);
+ virtual void init_style();
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeHalf, const int&, EV_FLOAT&) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeHalf, const int&) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeFullA, const int&, EV_FLOAT&) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeFullA, const int&) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeFullB, const int&, EV_FLOAT&) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeFullB, const int&) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void operator()(TagPairVashishtaComputeShortNeigh, const int&) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void ev_tally(EV_FLOAT &ev, const int &i, const int &j,
+ const F_FLOAT &epair, const F_FLOAT &fpair, const F_FLOAT &delx,
+ const F_FLOAT &dely, const F_FLOAT &delz) const;
+
+ template
+ KOKKOS_INLINE_FUNCTION
+ void ev_tally3(EV_FLOAT &ev, const int &i, const int &j, int &k,
+ const F_FLOAT &evdwl, const F_FLOAT &ecoul,
+ F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
+
+ KOKKOS_INLINE_FUNCTION
+ void ev_tally3_atom(EV_FLOAT &ev, const int &i,
+ const F_FLOAT &evdwl, const F_FLOAT &ecoul,
+ F_FLOAT *fj, F_FLOAT *fk, F_FLOAT *drji, F_FLOAT *drki) const;
+
+ protected:
+ typedef Kokkos::DualView tdual_int_3d;
+ typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
+ typedef typename tdual_int_3d::t_host t_host_int_3d;
+
+ t_int_3d_randomread d_elem2param;
+ DAT::t_int_1d_randomread d_map;
+
+ typedef Kokkos::DualView tdual_param_1d;
+ typedef typename tdual_param_1d::t_dev t_param_1d;
+ typedef typename tdual_param_1d::t_host t_host_param_1d;
+
+ t_param_1d d_params;
+
+ virtual void setup_params();
+ void twobody(const Param&, const F_FLOAT&, F_FLOAT&, const int&, F_FLOAT&) const;
+ void threebody(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
+ F_FLOAT *, F_FLOAT *, const int&, F_FLOAT&) const;
+ void threebodyj(const Param&, const Param&, const Param&, const F_FLOAT&, const F_FLOAT&, F_FLOAT *, F_FLOAT *,
+ F_FLOAT *) const;
+
+ typename ArrayTypes::t_x_array_randomread x;
+ typename ArrayTypes::t_f_array f;
+ typename ArrayTypes::t_tagint_1d tag;
+ typename ArrayTypes::t_int_1d_randomread type;
+
+ DAT::tdual_efloat_1d k_eatom;
+ DAT::tdual_virial_array k_vatom;
+ DAT::t_efloat_1d d_eatom;
+ DAT::t_virial_array d_vatom;
+
+ DAT::t_int_1d_randomread d_type2frho;
+ DAT::t_int_2d_randomread d_type2rhor;
+ DAT::t_int_2d_randomread d_type2z2r;
+
+ typename ArrayTypes::t_neighbors_2d d_neighbors;
+ typename ArrayTypes::t_int_1d_randomread d_ilist;
+ typename ArrayTypes::t_int_1d_randomread d_numneigh;
+ //NeighListKokkos k_list;
+
+ int neighflag,newton_pair;
+ int nlocal,nall,eflag,vflag;
+
+ int inum;
+ Kokkos::View d_neighbors_short_2body;
+ Kokkos::View d_numneigh_short_2body;
+ Kokkos::View d_neighbors_short_3body;
+ Kokkos::View d_numneigh_short_3body;
+ friend void pair_virial_fdotr_compute(PairVashishtaKokkos*);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot use chosen neighbor list style with pair vashishta/kk
+
+Self-explanatory.
+
+*/
diff --git a/src/KOKKOS/region_block_kokkos.h b/src/KOKKOS/region_block_kokkos.h
index a8c9520298..19b3204973 100644
--- a/src/KOKKOS/region_block_kokkos.h
+++ b/src/KOKKOS/region_block_kokkos.h
@@ -33,10 +33,10 @@ template
class RegBlockKokkos : public RegBlock {
friend class FixPour;
+ public:
typedef DeviceType device_type;
typedef ArrayTypes AT;
- public:
RegBlockKokkos(class LAMMPS *, int, char **);
~RegBlockKokkos();
void match_all_kokkos(int, DAT::t_int_1d);
diff --git a/src/MAKE/OPTIONS/Makefile.icc_mpich b/src/MAKE/OPTIONS/Makefile.icc_mpich
index 87fe1417e0..e59066562a 100644
--- a/src/MAKE/OPTIONS/Makefile.icc_mpich
+++ b/src/MAKE/OPTIONS/Makefile.icc_mpich
@@ -7,7 +7,7 @@ SHELL = /bin/sh
# specify flags and libraries needed for your compiler
CC = mpicxx -cxx=icc
-CCFLAGS = -g -O3
+CCFLAGS = -g -O3 -restrict
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MAKE/OPTIONS/Makefile.icc_mpich_link b/src/MAKE/OPTIONS/Makefile.icc_mpich_link
index 1e45692eb6..0e9e530f88 100644
--- a/src/MAKE/OPTIONS/Makefile.icc_mpich_link
+++ b/src/MAKE/OPTIONS/Makefile.icc_mpich_link
@@ -7,7 +7,7 @@ SHELL = /bin/sh
# specify flags and libraries needed for your compiler
CC = icc
-CCFLAGS = -g -O3
+CCFLAGS = -g -O3 -restrict
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MAKE/OPTIONS/Makefile.icc_openmpi b/src/MAKE/OPTIONS/Makefile.icc_openmpi
index e1ccbc4c36..19a917e928 100644
--- a/src/MAKE/OPTIONS/Makefile.icc_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.icc_openmpi
@@ -8,7 +8,7 @@ SHELL = /bin/sh
export OMPI_CXX = icc
CC = mpicxx
-CCFLAGS = -g -O3
+CCFLAGS = -g -O3 -restrict
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MAKE/OPTIONS/Makefile.icc_openmpi_link b/src/MAKE/OPTIONS/Makefile.icc_openmpi_link
index bd6d40f053..5e991c6b90 100644
--- a/src/MAKE/OPTIONS/Makefile.icc_openmpi_link
+++ b/src/MAKE/OPTIONS/Makefile.icc_openmpi_link
@@ -7,7 +7,7 @@ SHELL = /bin/sh
# specify flags and libraries needed for your compiler
CC = icc
-CCFLAGS = -g -O3
+CCFLAGS = -g -O3 -restrict
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MAKE/OPTIONS/Makefile.icc_serial b/src/MAKE/OPTIONS/Makefile.icc_serial
index 0a4698eba8..34bf091932 100644
--- a/src/MAKE/OPTIONS/Makefile.icc_serial
+++ b/src/MAKE/OPTIONS/Makefile.icc_serial
@@ -7,7 +7,7 @@ SHELL = /bin/sh
# specify flags and libraries needed for your compiler
CC = icc
-CCFLAGS = -g -O3
+CCFLAGS = -g -O3 -restrict
SHFLAGS = -fPIC
DEPFLAGS = -M
diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h
index f44d9f3c5d..83ac73d5b8 100644
--- a/src/MANYBODY/pair_tersoff.h
+++ b/src/MANYBODY/pair_tersoff.h
@@ -49,6 +49,7 @@ class PairTersoff : public Pair {
double ZBLcut,ZBLexpscale;
double c5,ca1,ca4; // added for TersoffMOD
double powern_del;
+ double c0; // added for TersoffMODC
};
Param *params; // parameter set for an I-J-K interaction
diff --git a/src/MANYBODY/pair_tersoff_mod.h b/src/MANYBODY/pair_tersoff_mod.h
index e57d51a4a4..8bc7ed37a8 100644
--- a/src/MANYBODY/pair_tersoff_mod.h
+++ b/src/MANYBODY/pair_tersoff_mod.h
@@ -30,7 +30,7 @@ class PairTersoffMOD : public PairTersoff {
~PairTersoffMOD() {}
protected:
- void read_file(char *);
+ virtual void read_file(char *);
virtual void setup_params();
double zeta(Param *, double, double, double *, double *);
diff --git a/src/MANYBODY/pair_tersoff_mod_c.cpp b/src/MANYBODY/pair_tersoff_mod_c.cpp
new file mode 100644
index 0000000000..712e0482a8
--- /dev/null
+++ b/src/MANYBODY/pair_tersoff_mod_c.cpp
@@ -0,0 +1,196 @@
+/* ----------------------------------------------------------------------
+ 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 author: Ganga P Purja Pun (George Mason University, Fairfax)
+------------------------------------------------------------------------- */
+
+#include
+#include
+#include
+#include
+#include "pair_tersoff_mod_c.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+#define MAXLINE 1024
+#define DELTA 4
+
+/* ---------------------------------------------------------------------- */
+
+void PairTersoffMODC::read_file(char *file)
+{
+ int params_per_line = 21;
+ char **words = new char*[params_per_line+1];
+
+ memory->sfree(params);
+ params = NULL;
+ nparams = maxparam = 0;
+
+ // open file on proc 0
+
+ FILE *fp;
+ if (comm->me == 0) {
+ fp = force->open_potential(file);
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open Tersoff potential file %s",file);
+ error->one(FLERR,str);
+ }
+ }
+
+ // read each line out of file, skipping blank lines or leading '#'
+ // store line of params if all 3 element tags are in element list
+
+ int n,nwords,ielement,jelement,kelement;
+ char line[MAXLINE],*ptr;
+ int eof = 0;
+
+ while (1) {
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ // concatenate additional lines until have params_per_line words
+
+ while (nwords < params_per_line) {
+ n = strlen(line);
+ if (comm->me == 0) {
+ ptr = fgets(&line[n],MAXLINE-n,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ }
+
+ if (nwords != params_per_line)
+ error->all(FLERR,"Incorrect format in Tersoff potential file");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+
+ // ielement,jelement,kelement = 1st args
+ // if all 3 args are in element list, then parse this line
+ // else skip to next line
+
+ for (ielement = 0; ielement < nelements; ielement++)
+ if (strcmp(words[0],elements[ielement]) == 0) break;
+ if (ielement == nelements) continue;
+ for (jelement = 0; jelement < nelements; jelement++)
+ if (strcmp(words[1],elements[jelement]) == 0) break;
+ if (jelement == nelements) continue;
+ for (kelement = 0; kelement < nelements; kelement++)
+ if (strcmp(words[2],elements[kelement]) == 0) break;
+ if (kelement == nelements) continue;
+
+ // load up parameter settings and error check their values
+
+ if (nparams == maxparam) {
+ maxparam += DELTA;
+ params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
+ "pair:params");
+ }
+
+ params[nparams].ielement = ielement;
+ params[nparams].jelement = jelement;
+ params[nparams].kelement = kelement;
+ params[nparams].powerm = atof(words[3]);
+ params[nparams].lam3 = atof(words[4]);
+ params[nparams].h = atof(words[5]);
+ params[nparams].powern = atof(words[6]);
+ params[nparams].beta = atof(words[7]);
+ params[nparams].lam2 = atof(words[8]);
+ params[nparams].bigb = atof(words[9]);
+ params[nparams].bigr = atof(words[10]);
+ params[nparams].bigd = atof(words[11]);
+ params[nparams].lam1 = atof(words[12]);
+ params[nparams].biga = atof(words[13]);
+ params[nparams].powern_del = atof(words[14]);
+ params[nparams].c1 = atof(words[15]);
+ params[nparams].c2 = atof(words[16]);
+ params[nparams].c3 = atof(words[17]);
+ params[nparams].c4 = atof(words[18]);
+ params[nparams].c5 = atof(words[19]);
+ params[nparams].c0 = atof(words[20]);
+
+ // currently only allow m exponent of 1
+
+ params[nparams].powermint = int(params[nparams].powerm);
+
+ if (
+ params[nparams].lam3 < 0.0 || params[nparams].powern < 0.0 ||
+ params[nparams].beta < 0.0 || params[nparams].lam2 < 0.0 ||
+ params[nparams].bigb < 0.0 || params[nparams].bigr < 0.0 ||
+ params[nparams].bigd < 0.0 ||
+ params[nparams].bigd > params[nparams].bigr ||
+ params[nparams].lam3 < 0.0 || params[nparams].biga < 0.0 ||
+ params[nparams].powerm - params[nparams].powermint != 0.0 ||
+ (params[nparams].powermint != 3 && params[nparams].powermint != 1))
+ error->all(FLERR,"Illegal Tersoff parameter");
+
+ nparams++;
+ }
+
+ delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairTersoffMODC::repulsive(Param *param, double rsq, double &fforce,
+ int eflag, double &eng)
+{
+ double r,tmp_fc,tmp_fc_d,tmp_exp;
+
+ r = sqrt(rsq);
+ tmp_fc = ters_fc(r,param);
+ tmp_fc_d = ters_fc_d(r,param);
+ tmp_exp = exp(-param->lam1 * r);
+ fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc * param->lam1) / r - param->c0 * tmp_fc_d / r;
+ if (eflag) eng = tmp_fc * param->biga * tmp_exp + param->c0 * tmp_fc;
+}
+
diff --git a/src/MANYBODY/pair_tersoff_mod_c.h b/src/MANYBODY/pair_tersoff_mod_c.h
new file mode 100644
index 0000000000..5372bc2b15
--- /dev/null
+++ b/src/MANYBODY/pair_tersoff_mod_c.h
@@ -0,0 +1,66 @@
+/* -*- 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(tersoff/mod/c,PairTersoffMODC)
+
+#else
+
+#ifndef LMP_PAIR_TERSOFF_MOD_C_H
+#define LMP_PAIR_TERSOFF_MOD_C_H
+
+#include "pair_tersoff_mod.h"
+
+namespace LAMMPS_NS {
+
+class PairTersoffMODC : public PairTersoffMOD {
+ public:
+ PairTersoffMODC(class LAMMPS *lmp) : PairTersoffMOD(lmp) {};
+ ~PairTersoffMODC() {}
+
+ protected:
+ void read_file(char *);
+ void repulsive(Param *, double, double &, int, double &);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Cannot open Tersoff potential file %s
+
+The specified potential file cannot be opened. Check that the path
+and name are correct.
+
+E: Incorrect format in Tersoff potential file
+
+Incorrect number of words per line in the potential file.
+
+E: Illegal Tersoff parameter
+
+One or more of the coefficients defined in the potential file is
+invalid.
+
+E: Potential file has duplicate entry
+
+The potential file has more than one entry for the same element.
+
+E: Potential file is missing an entry
+
+The potential file does not have a needed entry.
+
+*/
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 6c5cc25335..2b867bc046 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -64,6 +64,8 @@ PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp)
PairVashishta::~PairVashishta()
{
+ if (copymode) return;
+
if (elements)
for (int i = 0; i < nelements; i++) delete [] elements[i];
delete [] elements;
diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h
index b6d9c574a5..5ec47cf92d 100644
--- a/src/MANYBODY/pair_vashishta.h
+++ b/src/MANYBODY/pair_vashishta.h
@@ -34,7 +34,6 @@ class PairVashishta : public Pair {
double init_one(int, int);
void init_style();
- protected:
struct Param {
double bigb,gamma,r0,bigc,costheta;
double bigh,eta,zi,zj;
@@ -45,7 +44,7 @@ class PairVashishta : public Pair {
double lam1rc,lam4rc,vrcc2,vrcc3,vrc,dvrc,c0;
int ielement,jelement,kelement;
};
-
+ protected:
double cutmax; // max cutoff for all elements
int nelements; // # of unique elements
char **elements; // names of unique elements
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index 23b25b5cd0..401a99177b 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -55,7 +55,8 @@ static const char cite_fix_orient_fcc[] =
FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
- xifilename(NULL), chifilename(NULL), order(NULL), nbr(NULL), sort(NULL), list(NULL)
+ xifilename(NULL), chifilename(NULL), order(NULL), nbr(NULL),
+ sort(NULL), list(NULL)
{
if (lmp->citeme) lmp->citeme->add(cite_fix_orient_fcc);
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index 3200a91ec7..fe2168fcaa 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -62,7 +62,12 @@ static const char cite_fix_poems[] =
------------------------------------------------------------------------- */
FixPOEMS::FixPOEMS(LAMMPS *lmp, int narg, char **arg) :
- Fix(lmp, narg, arg)
+ Fix(lmp, narg, arg), step_respa(NULL), natom2body(NULL),
+ atom2body(NULL), displace(NULL), nrigid(NULL), masstotal(NULL),
+ xcm(NULL), vcm(NULL), fcm(NULL), inertia(NULL), ex_space(NULL),
+ ey_space(NULL), ez_space(NULL), angmom(NULL), omega(NULL),
+ torque(NULL), sum(NULL), all(NULL), jointbody(NULL),
+ xjoint(NULL), freelist(NULL), poems(NULL)
{
if (lmp->citeme) lmp->citeme->add(cite_fix_poems);
diff --git a/src/USER-INTEL/intel_preprocess.h b/src/USER-INTEL/intel_preprocess.h
index 6657bd31eb..48378d3840 100644
--- a/src/USER-INTEL/intel_preprocess.h
+++ b/src/USER-INTEL/intel_preprocess.h
@@ -28,12 +28,10 @@
#ifndef LMP_INTEL_PREPROCESS_H
#define LMP_INTEL_PREPROCESS_H
-#ifndef LAMMPS_MEMALIGN
-#error Please set -DLAMMPS_MEMALIGN=64 in CCFLAGS for your LAMMPS makefile.
-#else
-#if (LAMMPS_MEMALIGN != 64)
-#error Please set -DLAMMPS_MEMALIGN=64 in CCFLAGS for your LAMMPS makefile.
-#endif
+// LAMMPS_MEMALIGN is set to 64 by default for -DLMP_USER_INTEL
+// so we only need to error out in case of a different alignment
+#if LAMMPS_MEMALIGN && (LAMMPS_MEMALIGN != 64)
+#error Please set -DLAMMPS_MEMALIGN=64 in CCFLAGS of your LAMMPS makefile for USER-INTEL package
#endif
#if defined(_OPENMP)
diff --git a/src/USER-MISC/README b/src/USER-MISC/README
index 164b31e64b..3e10c6a76b 100644
--- a/src/USER-MISC/README
+++ b/src/USER-MISC/README
@@ -49,6 +49,7 @@ improper_style cossq, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12
improper_style fourier, Loukas Peristeras, loukas.peristeras at scienomics.com, 27 Oct 12
improper_style ring, Georgios Vogiatzis, gvog at chemeng.ntua.gr, 25 May 12
improper_style distance, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
+pair_style agni, Axel Kohlmeyer, akohlmey at gmail.com, 9 Nov 16
pair_style buck/mdf, Paolo Raiteri, p.raiteri at curtin.edu.au, 2 Dec 15
pair_style coul/diel, Axel Kohlmeyer, akohlmey at gmail.com, 1 Dec 11
pair_style dipole/sf, Mario Orsi, orsimario at gmail.com, 8 Aug 11
diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp
new file mode 100644
index 0000000000..57f0a9cd4c
--- /dev/null
+++ b/src/USER-MISC/pair_agni.cpp
@@ -0,0 +1,508 @@
+/* ----------------------------------------------------------------------
+ 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: Axel Kohlmeyer (Temple U), Venkatesh Botu
+------------------------------------------------------------------------- */
+
+#include
+#include
+#include
+#include
+#include "pair_agni.h"
+#include "atom.h"
+#include "neighbor.h"
+#include "neigh_request.h"
+#include "force.h"
+#include "comm.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+#include "citeme.h"
+#include "math_special.h"
+#include "math_const.h"
+
+using namespace LAMMPS_NS;
+using namespace MathSpecial;
+
+static const char cite_pair_agni[] =
+ "pair agni command:\n\n"
+ "@article{botu2015adaptive,\n"
+ " author = {Botu, Venkatesh and Ramprasad, Rampi},\n"
+ " title = {Adaptive machine learning framework to"
+ " accelerate ab initio molecular dynamics},\n"
+ " journal = {International Journal of Quantum Chemistry},\n"
+ " volume = {115},\n"
+ " number = {16},\n"
+ " pages = {1074--1083},\n"
+ " year = {2015},\n"
+ " publisher = {Wiley Online Library}\n"
+ "}\n\n"
+ "@article{botu2015learning,\n"
+ " author = {Botu, Venkatesh and Ramprasad, Rampi},\n"
+ " title = {Learning scheme to predict atomic forces"
+ " and accelerate materials simulations},\n"
+ " journal = {Physical Review B},\n"
+ " volume = {92},\n"
+ " number = {9},\n"
+ " pages = {094306},\n"
+ " year = {2015},\n"
+ " publisher = {APS}\n"
+ "}\n\n";
+
+#define AGNI_VERSION 1
+#define MAXLINE 10240
+#define MAXWORD 40
+
+/* ---------------------------------------------------------------------- */
+
+PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp)
+{
+ if (lmp->citeme) lmp->citeme->add(cite_pair_agni);
+
+ single_enable = 0;
+ restartinfo = 0;
+ one_coeff = 1;
+ manybody_flag = 1;
+
+ no_virial_fdotr_compute = 1;
+
+ nelements = 0;
+ elements = NULL;
+ elem2param = NULL;
+ nparams = 0;
+ params = NULL;
+ map = NULL;
+}
+
+/* ----------------------------------------------------------------------
+ check if allocated, since class can be destructed when incomplete
+------------------------------------------------------------------------- */
+
+PairAGNI::~PairAGNI()
+{
+ if (elements)
+ for (int i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ if (params) {
+ for (int i = 0; i < nparams; ++i) {
+ int n = params[i].numeta;
+ for (int j = 0; j < n; ++j) {
+ delete [] params[i].xU[j];
+ }
+ delete [] params[i].eta;
+ delete [] params[i].alpha;
+ delete [] params[i].xU;
+ delete [] params[i].yU;
+ }
+ memory->destroy(params);
+ params = NULL;
+ }
+
+ if (allocated) {
+ memory->destroy(setflag);
+ memory->destroy(cutsq);
+ delete [] map;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAGNI::compute(int eflag, int vflag)
+{
+ int i,j,k,ii,jj,inum,jnum,itype;
+ double xtmp,ytmp,ztmp,delx,dely,delz;
+ double rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ if (eflag || vflag) ev_setup(eflag,vflag);
+ else evflag = vflag_fdotr = 0;
+
+ double **x = atom->x;
+ double **f = atom->f;
+ int *type = atom->type;
+
+ inum = list->inum;
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ double fxtmp,fytmp,fztmp;
+ double *Vx, *Vy, *Vz;
+
+ // loop over full neighbor list of my atoms
+
+ for (ii = 0; ii < inum; ii++) {
+ i = ilist[ii];
+ itype = map[type[i]];
+ xtmp = x[i][0];
+ ytmp = x[i][1];
+ ztmp = x[i][2];
+ fxtmp = fytmp = fztmp = 0.0;
+
+ const Param &iparam = params[elem2param[itype]];
+ Vx = new double[iparam.numeta];
+ Vy = new double[iparam.numeta];
+ Vz = new double[iparam.numeta];
+ memset(Vx,0,iparam.numeta*sizeof(double));
+ memset(Vy,0,iparam.numeta*sizeof(double));
+ memset(Vz,0,iparam.numeta*sizeof(double));
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j][0];
+ dely = ytmp - x[j][1];
+ delz = ztmp - x[j][2];
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if ((rsq > 0.0) && (rsq < iparam.cutsq)) {
+ const double r = sqrt(rsq);
+ const double cF = 0.5*(cos((MathConst::MY_PI*r)/iparam.cut)+1.0);
+ const double wX = cF*delx/r;
+ const double wY = cF*dely/r;
+ const double wZ = cF*delz/r;
+
+ for (k = 0; k < iparam.numeta; ++k) {
+ const double e = exp(-(iparam.eta[k]*rsq));
+ Vx[k] += wX*e;
+ Vy[k] += wY*e;
+ Vz[k] += wZ*e;
+ }
+ }
+ }
+
+ for (j = 0; j < iparam.numtrain; ++j) {
+ double kx = 0.0;
+ double ky = 0.0;
+ double kz = 0.0;
+
+ for(int k = 0; k < iparam.numeta; ++k) {
+ const double xu = iparam.xU[k][j];
+ kx += square(Vx[k] - xu);
+ ky += square(Vy[k] - xu);
+ kz += square(Vz[k] - xu);
+ }
+ const double e = -0.5/(square(iparam.sigma));
+ fxtmp += iparam.alpha[j]*exp(kx*e);
+ fytmp += iparam.alpha[j]*exp(ky*e);
+ fztmp += iparam.alpha[j]*exp(kz*e);
+ }
+ fxtmp += iparam.b;
+ fytmp += iparam.b;
+ fztmp += iparam.b;
+ f[i][0] += fxtmp;
+ f[i][1] += fytmp;
+ f[i][2] += fztmp;
+
+ if (evflag) ev_tally_xyz_full(i,0.0,0.0,fxtmp,fytmp,fztmp,delx,dely,delz);
+
+ delete [] Vx;
+ delete [] Vy;
+ delete [] Vz;
+ }
+
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAGNI::allocate()
+{
+ allocated = 1;
+ int n = atom->ntypes;
+
+ memory->create(setflag,n+1,n+1,"pair:setflag");
+ memory->create(cutsq,n+1,n+1,"pair:cutsq");
+ map = new int[n+1];
+}
+
+/* ----------------------------------------------------------------------
+ global settings
+------------------------------------------------------------------------- */
+
+void PairAGNI::settings(int narg, char **arg)
+{
+ if (narg != 0) error->all(FLERR,"Illegal pair_style command");
+}
+
+/* ----------------------------------------------------------------------
+ set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairAGNI::coeff(int narg, char **arg)
+{
+ int i,j,n;
+
+ if (!allocated) allocate();
+
+ if (narg != 3 + atom->ntypes)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+
+ // insure I,J args are * *
+
+ if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+ error->all(FLERR,"Incorrect args for pair coefficients");
+
+ // read args that map atom types to elements in potential file
+ // map[i] = which element the Ith atom type is, -1 if NULL
+ // nelements = # of unique elements
+ // elements = list of element names
+
+ if (elements) {
+ for (i = 0; i < nelements; i++) delete [] elements[i];
+ delete [] elements;
+ }
+ elements = new char*[atom->ntypes];
+ for (i = 0; i < atom->ntypes; i++) elements[i] = NULL;
+
+ nelements = 0;
+ for (i = 3; i < narg; i++) {
+ if (strcmp(arg[i],"NULL") == 0) {
+ map[i-2] = -1;
+ continue;
+ }
+ for (j = 0; j < nelements; j++)
+ if (strcmp(arg[i],elements[j]) == 0) break;
+ map[i-2] = j;
+ if (j == nelements) {
+ n = strlen(arg[i]) + 1;
+ elements[j] = new char[n];
+ strcpy(elements[j],arg[i]);
+ nelements++;
+ }
+ }
+
+ // read potential file and initialize potential parameters
+
+ read_file(arg[2]);
+ setup_params();
+
+ // clear setflag since coeff() called once with I,J = * *
+
+ n = atom->ntypes;
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ setflag[i][j] = 0;
+
+ // set setflag i,j for type pairs where both are mapped to elements
+
+ int count = 0;
+ for (int i = 1; i <= n; i++)
+ for (int j = i; j <= n; j++)
+ if (map[i] >= 0 && map[j] >= 0) {
+ setflag[i][j] = 1;
+ count++;
+ }
+
+ if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+ init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairAGNI::init_style()
+{
+ // need a full neighbor list
+
+ int irequest = neighbor->request(this,instance_me);
+ neighbor->requests[irequest]->half = 0;
+ neighbor->requests[irequest]->full = 1;
+}
+
+/* ----------------------------------------------------------------------
+ init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairAGNI::init_one(int i, int j)
+{
+ if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+ return cutmax;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAGNI::read_file(char *file)
+{
+ memory->sfree(params);
+ params = NULL;
+ nparams = 0;
+
+ // open file on proc 0 only
+ // then read line by line and broadcast the line to all MPI ranks
+
+ FILE *fp;
+ if (comm->me == 0) {
+ fp = force->open_potential(file);
+ if (fp == NULL) {
+ char str[128];
+ sprintf(str,"Cannot open AGNI potential file %s",file);
+ error->one(FLERR,str);
+ }
+ }
+
+ int i,j,n,nwords,curparam,wantdata;
+ char line[MAXLINE],*ptr;
+ int eof = 0;
+ char **words = new char*[MAXWORD+1];
+
+ while (1) {
+ n = 0;
+ if (comm->me == 0) {
+ ptr = fgets(line,MAXLINE,fp);
+ if (ptr == NULL) {
+ eof = 1;
+ fclose(fp);
+ } else n = strlen(line) + 1;
+ }
+ MPI_Bcast(&eof,1,MPI_INT,0,world);
+ if (eof) break;
+ MPI_Bcast(&n,1,MPI_INT,0,world);
+ MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+ // strip comment, skip line if blank
+
+ if ((ptr = strchr(line,'#'))) *ptr = '\0';
+ nwords = atom->count_words(line);
+ if (nwords == 0) continue;
+
+ if (nwords > MAXWORD)
+ error->all(FLERR,"Increase MAXWORD and recompile");
+
+ // words = ptrs to all words in line
+
+ nwords = 0;
+ words[nwords++] = strtok(line," \t\n\r\f");
+ while ((words[nwords++] = strtok(NULL," \t\n\r\f"))) continue;
+ --nwords;
+
+ if ((nwords == 2) && (strcmp(words[0],"generation") == 0)) {
+ int ver = atoi(words[1]);
+ if (ver != AGNI_VERSION)
+ error->all(FLERR,"Incompatible AGNI potential file version");
+ if ((ver == 1) && (nelements != 1))
+ error->all(FLERR,"Cannot handle multi-element systems with this potential");
+
+ } else if ((nwords == 2) && (strcmp(words[0],"n_elements") == 0)) {
+ nparams = atoi(words[1]);
+ if ((nparams < 1) || params) // sanity check
+ error->all(FLERR,"Invalid AGNI potential file");
+ params = memory->create(params,nparams,"pair:params");
+ memset(params,0,nparams*sizeof(Param));
+ curparam = -1;
+
+ } else if (params && (nwords == nparams+1) && (strcmp(words[0],"element") == 0)) {
+ wantdata = -1;
+ for (i = 0; i < nparams; ++i) {
+ for (j = 0; j < nelements; ++j)
+ if (strcmp(words[i+1],elements[j]) == 0) break;
+ if (j == nelements)
+ error->all(FLERR,"No suitable parameters for requested element found");
+ else params[i].ielement = j;
+ }
+ } else if (params && (nwords == 2) && (strcmp(words[0],"interaction") == 0)) {
+ for (i = 0; i < nparams; ++i)
+ if (strcmp(words[1],elements[params[i].ielement]) == 0) curparam = i;
+ } else if ((curparam >=0) && (nwords == 1) && (strcmp(words[0],"endVar") == 0)) {
+ int numtrain = params[curparam].numtrain;
+ int numeta = params[curparam].numeta;
+ params[curparam].alpha = new double[numtrain];
+ params[curparam].yU = new double[numtrain];
+ params[curparam].xU = new double*[numeta];
+ for (i = 0; i < numeta; ++i)
+ params[curparam].xU[i] = new double[numtrain];
+
+ wantdata = curparam;
+ curparam = -1;
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"Rc") == 0)) {
+ params[curparam].cut = atof(words[1]);
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"Rs") == 0)) {
+ ; // ignored
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"neighbors") == 0)) {
+ ; // ignored
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"sigma") == 0)) {
+ params[curparam].sigma = atof(words[1]);
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"lambda") == 0)) {
+ params[curparam].lambda = atof(words[1]);
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"b") == 0)) {
+ params[curparam].b = atof(words[1]);
+ } else if ((curparam >=0) && (nwords == 2) && (strcmp(words[0],"n_train") == 0)) {
+ params[curparam].numtrain = atoi(words[1]);
+ } else if ((curparam >=0) && (nwords > 1) && (strcmp(words[0],"eta") == 0)) {
+ params[curparam].numeta = nwords-1;
+ params[curparam].eta = new double[nwords-1];
+ for (i = 0, j = 1 ; j < nwords; ++i, ++j)
+ params[curparam].eta[i] = atof(words[j]);
+ } else if (params && (wantdata >=0) && (nwords == params[wantdata].numeta+3)) {
+ n = (int) atof(words[0]);
+ for (i = 0; i < params[wantdata].numeta; ++i) {
+ params[wantdata].xU[i][n] = atof(words[i+1]);
+ }
+ params[wantdata].yU[n] = atof(words[params[wantdata].numeta+1]);
+ params[wantdata].alpha[n] = atof(words[params[wantdata].numeta+2]);
+
+ } else {
+ if (comm->me == 0)
+ error->warning(FLERR,"Ignoring unknown content in AGNI potential file.");
+ }
+ }
+
+ delete [] words;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAGNI::setup_params()
+{
+ int i,m,n;
+ double rtmp;
+
+ // set elem2param for all elements
+
+ memory->destroy(elem2param);
+ memory->create(elem2param,nelements,"pair:elem2param");
+
+ for (i = 0; i < nelements; i++) {
+ n = -1;
+ for (m = 0; m < nparams; m++) {
+ if (i == params[m].ielement) {
+ if (n >= 0) error->all(FLERR,"Potential file has duplicate entry");
+ n = m;
+ }
+ }
+ if (n < 0) error->all(FLERR,"Potential file is missing an entry");
+ elem2param[i] = n;
+ }
+
+ // compute parameter values derived from inputs
+
+ // set cutsq using shortcut to reduce neighbor list for accelerated
+ // calculations. cut must remain unchanged as it is a potential parameter
+ // (cut = a*sigma)
+
+ cutmax = 0.0;
+ for (m = 0; m < nparams; m++) {
+ rtmp = params[m].cut;
+ params[m].cutsq = rtmp * rtmp;
+ if (rtmp > cutmax) cutmax = rtmp;
+ }
+}
+
diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h
new file mode 100644
index 0000000000..c32c15c901
--- /dev/null
+++ b/src/USER-MISC/pair_agni.h
@@ -0,0 +1,85 @@
+/* -*- 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(agni,PairAGNI)
+
+#else
+
+#ifndef LMP_PAIR_AGNI_H
+#define LMP_PAIR_AGNI_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairAGNI : public Pair {
+ public:
+ PairAGNI(class LAMMPS *);
+ virtual ~PairAGNI();
+ virtual void compute(int, int);
+ void settings(int, char **);
+ virtual void coeff(int, char **);
+ virtual double init_one(int, int);
+ virtual void init_style();
+
+ struct Param {
+ double cut,cutsq;
+ double *eta,**xU,*yU,*alpha;
+ double sigma,lambda,b;
+ int numeta,numtrain,ielement;
+ };
+
+ protected:
+ double cutmax; // max cutoff for all elements
+ int nelements; // # of unique atom type labels
+ char **elements; // names of unique elements
+ int *elem2param; // mapping from element pairs to parameters
+ int *map; // mapping from atom types to elements
+ int nparams; // # of stored parameter sets
+ Param *params; // parameter set for an I-J interaction
+
+ virtual void allocate();
+ void read_file(char *);
+ virtual void setup_params();
+};
+
+}
+
+#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: Incorrect args for pair coefficients
+
+Self-explanatory. Check the input script or data file.
+
+E: Cannot open AGNI potential file %s
+
+The specified AGNI potential file cannot be opened. Check that the path
+and name are correct.
+
+E: Incorrect format in AGNI potential file
+
+The potential file is not compatible with the AGNI pair style
+implementation in this LAMMPS version.
+
+*/
diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp
new file mode 100644
index 0000000000..20bb3987bd
--- /dev/null
+++ b/src/USER-OMP/pair_agni_omp.cpp
@@ -0,0 +1,299 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ This software is distributed under the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include
+#include
+#include
+#include "pair_agni_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "math_special.h"
+#include "math_const.h"
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+using namespace MathSpecial;
+
+/*
+ Copyright (c) 2012,2013 Axel Kohlmeyer
+ All rights reserved.
+
+ Redistribution and use in source and binary forms, with or without
+ modification, are permitted provided that the following conditions
+ are met:
+
+ * Redistributions of source code must retain the above copyright
+ notice, this list of conditions and the following disclaimer.
+ * Redistributions in binary form must reproduce the above copyright
+ notice, this list of conditions and the following disclaimer in the
+ documentation and/or other materials provided with the distribution.
+ * Neither the name of the nor the
+ names of its contributors may be used to endorse or promote products
+ derived from this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
+ARE DISCLAIMED. IN NO EVENT SHALL BE LIABLE FOR ANY
+DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
+(INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
+LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
+ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
+(INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF
+THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
+*/
+
+/* faster versions of 2**x, e**x, and 10**x in single and double precision.
+ *
+ * Based on the Cephes math library 2.8
+ */
+
+/* internal definitions for the fastermath library */
+
+/* IEEE 754 double precision floating point data manipulation */
+typedef union
+{
+ double f;
+ uint64_t u;
+ struct {int32_t i0,i1;};
+} udi_t;
+#define FM_DOUBLE_BIAS 1023
+#define FM_DOUBLE_EMASK 2146435072
+#define FM_DOUBLE_MBITS 20
+#define FM_DOUBLE_MMASK 1048575
+#define FM_DOUBLE_EZERO 1072693248
+
+/* generate 2**num in floating point by bitshifting */
+#define FM_DOUBLE_INIT_EXP(var,num) \
+ var.i0 = 0; \
+ var.i1 = (((int) num) + FM_DOUBLE_BIAS) << 20
+
+/* double precision constants */
+#define FM_DOUBLE_LOG2OFE 1.4426950408889634074
+#define FM_DOUBLE_LOGEOF2 6.9314718055994530942e-1
+#define FM_DOUBLE_LOG2OF10 3.32192809488736234789
+#define FM_DOUBLE_LOG10OF2 3.0102999566398119521e-1
+#define FM_DOUBLE_LOG10OFE 4.3429448190325182765e-1
+#define FM_DOUBLE_SQRT2 1.41421356237309504880
+#define FM_DOUBLE_SQRTH 0.70710678118654752440
+
+/* optimizer friendly implementation of exp2(x).
+ *
+ * strategy:
+ *
+ * split argument into an integer part and a fraction:
+ * ipart = floor(x+0.5);
+ * fpart = x - ipart;
+ *
+ * compute exp2(ipart) from setting the ieee754 exponent
+ * compute exp2(fpart) using a pade' approximation for x in [-0.5;0.5[
+ *
+ * the result becomes: exp2(x) = exp2(ipart) * exp2(fpart)
+ */
+
+static const double fm_exp2_q[] = {
+/* 1.00000000000000000000e0, */
+ 2.33184211722314911771e2,
+ 4.36821166879210612817e3
+};
+static const double fm_exp2_p[] = {
+ 2.30933477057345225087e-2,
+ 2.02020656693165307700e1,
+ 1.51390680115615096133e3
+};
+
+static double fm_exp2(double x)
+{
+ double ipart, fpart, px, qx;
+ udi_t epart;
+
+ ipart = floor(x+0.5);
+ fpart = x - ipart;
+ FM_DOUBLE_INIT_EXP(epart,ipart);
+
+ x = fpart*fpart;
+
+ px = fm_exp2_p[0];
+ px = px*x + fm_exp2_p[1];
+ qx = x + fm_exp2_q[0];
+ px = px*x + fm_exp2_p[2];
+ qx = qx*x + fm_exp2_q[1];
+
+ px = px * fpart;
+
+ x = 1.0 + 2.0*(px/(qx-px));
+ return epart.f*x;
+}
+
+static double fm_exp(double x)
+{
+#if defined(__BYTE_ORDER__)
+#if __BYTE_ORDER__ == __ORDER_LITTLE_ENDIAN__
+ return fm_exp2(FM_DOUBLE_LOG2OFE * (x));
+#endif
+#endif
+ return exp(x);
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairAGNIOMP::PairAGNIOMP(LAMMPS *lmp) :
+ PairAGNI(lmp), ThrOMP(lmp, THR_PAIR)
+{
+ suffix_flag |= Suffix::OMP;
+ respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairAGNIOMP::compute(int eflag, int vflag)
+{
+ if (eflag || vflag) {
+ ev_setup(eflag,vflag);
+ } else evflag = vflag_fdotr = 0;
+
+ const int nall = atom->nlocal + atom->nghost;
+ const int nthreads = comm->nthreads;
+ const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+ {
+ int ifrom, ito, tid;
+
+ loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+ ThrData *thr = fix->get_thr(tid);
+ thr->timer(Timer::START);
+ ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+ if (evflag) eval<1>(ifrom, ito, thr);
+ else eval<0>(ifrom, ito, thr);
+
+ thr->timer(Timer::PAIR);
+ reduce_thr(this, eflag, vflag, thr);
+ } // end of omp parallel region
+}
+
+template
+void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+ int i,j,k,ii,jj,itype,jnum;
+ double xtmp,ytmp,ztmp,delx,dely,delz;
+ double rsq;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const int * _noalias const type = atom->type;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ double fxtmp,fytmp,fztmp;
+ double *Vx, *Vy, *Vz;
+
+ // loop over full neighbor list of my atoms
+
+ for (ii = iifrom; ii < iito; ++ii) {
+
+ i = ilist[ii];
+ itype = map[type[i]];
+ xtmp = x[i].x;
+ ytmp = x[i].y;
+ ztmp = x[i].z;
+ fxtmp = fytmp = fztmp = 0.0;
+
+ const Param &iparam = params[elem2param[itype]];
+ Vx = new double[iparam.numeta];
+ Vy = new double[iparam.numeta];
+ Vz = new double[iparam.numeta];
+ memset(Vx,0,iparam.numeta*sizeof(double));
+ memset(Vy,0,iparam.numeta*sizeof(double));
+ memset(Vz,0,iparam.numeta*sizeof(double));
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+
+ delx = xtmp - x[j].x;
+ dely = ytmp - x[j].y;
+ delz = ztmp - x[j].z;
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ if ((rsq > 0.0) && (rsq < iparam.cutsq)) {
+ const double r = sqrt(rsq);
+ const double cF = 0.5*(cos((MathConst::MY_PI*r)/iparam.cut)+1.0);
+ const double wX = cF*delx/r;
+ const double wY = cF*dely/r;
+ const double wZ = cF*delz/r;
+
+ for (k = 0; k < iparam.numeta; ++k) {
+ const double e = fm_exp(-(iparam.eta[k]*rsq));
+ Vx[k] += wX*e;
+ Vy[k] += wY*e;
+ Vz[k] += wZ*e;
+ }
+ }
+ }
+
+ for (j = 0; j < iparam.numtrain; ++j) {
+ double kx = 0.0;
+ double ky = 0.0;
+ double kz = 0.0;
+
+ for(int k = 0; k < iparam.numeta; ++k) {
+ const double xu = iparam.xU[k][j];
+ kx += square(Vx[k] - xu);
+ ky += square(Vy[k] - xu);
+ kz += square(Vz[k] - xu);
+ }
+ const double e = -0.5/(square(iparam.sigma));
+ fxtmp += iparam.alpha[j]*fm_exp(kx*e);
+ fytmp += iparam.alpha[j]*fm_exp(ky*e);
+ fztmp += iparam.alpha[j]*fm_exp(kz*e);
+ }
+ fxtmp += iparam.b;
+ fytmp += iparam.b;
+ fztmp += iparam.b;
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+
+ if (EVFLAG) ev_tally_xyz_full_thr(this,i,0.0,0.0,
+ fxtmp,fytmp,fztmp,
+ delx,dely,delz,thr);
+ delete [] Vx;
+ delete [] Vy;
+ delete [] Vz;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairAGNIOMP::memory_usage()
+{
+ double bytes = memory_usage_thr();
+ bytes += PairAGNI::memory_usage();
+
+ return bytes;
+}
diff --git a/src/USER-OMP/pair_agni_omp.h b/src/USER-OMP/pair_agni_omp.h
new file mode 100644
index 0000000000..64469fe141
--- /dev/null
+++ b/src/USER-OMP/pair_agni_omp.h
@@ -0,0 +1,48 @@
+/* -*- 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.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(agni/omp,PairAGNIOMP)
+
+#else
+
+#ifndef LMP_PAIR_AGNI_OMP_H
+#define LMP_PAIR_AGNI_OMP_H
+
+#include "pair_agni.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairAGNIOMP : public PairAGNI, public ThrOMP {
+
+ public:
+ PairAGNIOMP(class LAMMPS *);
+
+ virtual void compute(int, int);
+ virtual double memory_usage();
+
+ private:
+ template
+ void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
new file mode 100644
index 0000000000..340eb3ebc5
--- /dev/null
+++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
@@ -0,0 +1,253 @@
+/* ----------------------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ This software is distributed under the GNU General Public License.
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include
+#include "pair_tersoff_mod_c_omp.h"
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+
+#include "suffix.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairTersoffMODCOMP::PairTersoffMODCOMP(LAMMPS *lmp) :
+ PairTersoffMODC(lmp), ThrOMP(lmp, THR_PAIR)
+{
+ suffix_flag |= Suffix::OMP;
+ respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairTersoffMODCOMP::compute(int eflag, int vflag)
+{
+ if (eflag || vflag) {
+ ev_setup(eflag,vflag);
+ } else evflag = vflag_fdotr = vflag_atom = 0;
+
+ const int nall = atom->nlocal + atom->nghost;
+ const int nthreads = comm->nthreads;
+ const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel default(none) shared(eflag,vflag)
+#endif
+ {
+ int ifrom, ito, tid;
+
+ loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+ ThrData *thr = fix->get_thr(tid);
+ thr->timer(Timer::START);
+ ev_setup_thr(eflag, vflag, nall, eatom, vatom, thr);
+
+ if (evflag) {
+ if (eflag) {
+ if (vflag_atom) eval<1,1,1>(ifrom, ito, thr);
+ else eval<1,1,0>(ifrom, ito, thr);
+ } else {
+ if (vflag_atom) eval<1,0,1>(ifrom, ito, thr);
+ else eval<1,0,0>(ifrom, ito, thr);
+ }
+ } else eval<0,0,0>(ifrom, ito, thr);
+
+ thr->timer(Timer::PAIR);
+ reduce_thr(this, eflag, vflag, thr);
+ } // end of omp parallel region
+}
+
+template
+void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+ int i,j,k,ii,jj,kk,jnum;
+ tagint itag,jtag;
+ int itype,jtype,ktype,iparam_ij,iparam_ijk;
+ double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+ double rsq,rsq1,rsq2;
+ double delr1[3],delr2[3],fi[3],fj[3],fk[3];
+ double zeta_ij,prefactor;
+ int *ilist,*jlist,*numneigh,**firstneigh;
+
+ evdwl = 0.0;
+
+ const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+ dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+ const tagint * _noalias const tag = atom->tag;
+ const int * _noalias const type = atom->type;
+ const int nlocal = atom->nlocal;
+
+ ilist = list->ilist;
+ numneigh = list->numneigh;
+ firstneigh = list->firstneigh;
+
+ double fxtmp,fytmp,fztmp;
+
+ // loop over full neighbor list of my atoms
+
+ for (ii = iifrom; ii < iito; ++ii) {
+
+ i = ilist[ii];
+ itag = tag[i];
+ itype = map[type[i]];
+ xtmp = x[i].x;
+ ytmp = x[i].y;
+ ztmp = x[i].z;
+ fxtmp = fytmp = fztmp = 0.0;
+
+ // two-body interactions, skip half of them
+
+ jlist = firstneigh[i];
+ jnum = numneigh[i];
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtag = tag[j];
+
+ if (itag > jtag) {
+ if ((itag+jtag) % 2 == 0) continue;
+ } else if (itag < jtag) {
+ if ((itag+jtag) % 2 == 1) continue;
+ } else {
+ if (x[j].z < ztmp) continue;
+ if (x[j].z == ztmp && x[j].y < ytmp) continue;
+ if (x[j].z == ztmp && x[j].y == ytmp && x[j].x < xtmp) continue;
+ }
+
+ jtype = map[type[j]];
+
+ delx = xtmp - x[j].x;
+ dely = ytmp - x[j].y;
+ delz = ztmp - x[j].z;
+ rsq = delx*delx + dely*dely + delz*delz;
+
+ iparam_ij = elem2param[itype][jtype][jtype];
+ if (rsq > params[iparam_ij].cutsq) continue;
+
+ repulsive(¶ms[iparam_ij],rsq,fpair,EFLAG,evdwl);
+
+ fxtmp += delx*fpair;
+ fytmp += dely*fpair;
+ fztmp += delz*fpair;
+ f[j].x -= delx*fpair;
+ f[j].y -= dely*fpair;
+ f[j].z -= delz*fpair;
+
+ if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,
+ evdwl,0.0,fpair,delx,dely,delz,thr);
+ }
+
+ // three-body interactions
+ // skip immediately if I-J is not within cutoff
+ double fjxtmp,fjytmp,fjztmp;
+
+ for (jj = 0; jj < jnum; jj++) {
+ j = jlist[jj];
+ j &= NEIGHMASK;
+ jtype = map[type[j]];
+ iparam_ij = elem2param[itype][jtype][jtype];
+
+ delr1[0] = x[j].x - xtmp;
+ delr1[1] = x[j].y - ytmp;
+ delr1[2] = x[j].z - ztmp;
+ rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
+ if (rsq1 > params[iparam_ij].cutsq) continue;
+
+ // accumulate bondorder zeta for each i-j interaction via loop over k
+
+ fjxtmp = fjytmp = fjztmp = 0.0;
+ zeta_ij = 0.0;
+
+ for (kk = 0; kk < jnum; kk++) {
+ if (jj == kk) continue;
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ ktype = map[type[k]];
+ iparam_ijk = elem2param[itype][jtype][ktype];
+
+ delr2[0] = x[k].x - xtmp;
+ delr2[1] = x[k].y - ytmp;
+ delr2[2] = x[k].z - ztmp;
+ rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+ if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+ zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2);
+ }
+
+ // pairwise force due to zeta
+
+ force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fpair,prefactor,EFLAG,evdwl);
+
+ fxtmp += delr1[0]*fpair;
+ fytmp += delr1[1]*fpair;
+ fztmp += delr1[2]*fpair;
+ fjxtmp -= delr1[0]*fpair;
+ fjytmp -= delr1[1]*fpair;
+ fjztmp -= delr1[2]*fpair;
+
+ if (EVFLAG) ev_tally_thr(this,i,j,nlocal,/* newton_pair */ 1,evdwl,0.0,
+ -fpair,-delr1[0],-delr1[1],-delr1[2],thr);
+
+ // attractive term via loop over k
+
+ for (kk = 0; kk < jnum; kk++) {
+ if (jj == kk) continue;
+ k = jlist[kk];
+ k &= NEIGHMASK;
+ ktype = map[type[k]];
+ iparam_ijk = elem2param[itype][jtype][ktype];
+
+ delr2[0] = x[k].x - xtmp;
+ delr2[1] = x[k].y - ytmp;
+ delr2[2] = x[k].z - ztmp;
+ rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+ if (rsq2 > params[iparam_ijk].cutsq) continue;
+
+ attractive(¶ms[iparam_ijk],prefactor,
+ rsq1,rsq2,delr1,delr2,fi,fj,fk);
+
+ fxtmp += fi[0];
+ fytmp += fi[1];
+ fztmp += fi[2];
+ fjxtmp += fj[0];
+ fjytmp += fj[1];
+ fjztmp += fj[2];
+ f[k].x += fk[0];
+ f[k].y += fk[1];
+ f[k].z += fk[2];
+
+ if (VFLAG_ATOM) v_tally3_thr(i,j,k,fj,fk,delr1,delr2,thr);
+ }
+ f[j].x += fjxtmp;
+ f[j].y += fjytmp;
+ f[j].z += fjztmp;
+ }
+ f[i].x += fxtmp;
+ f[i].y += fytmp;
+ f[i].z += fztmp;
+ }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairTersoffMODCOMP::memory_usage()
+{
+ double bytes = memory_usage_thr();
+ bytes += PairTersoffMOD::memory_usage();
+
+ return bytes;
+}
diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.h b/src/USER-OMP/pair_tersoff_mod_c_omp.h
new file mode 100644
index 0000000000..b3891364ca
--- /dev/null
+++ b/src/USER-OMP/pair_tersoff_mod_c_omp.h
@@ -0,0 +1,43 @@
+/* -*- c++ -*- ----------------------------------------------------------
+ LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+ http://lammps.sandia.gov, Sandia National Laboratories
+ Steve Plimpton, sjplimp@sandia.gov
+
+ See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+ Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(tersoff/mod/c/omp,PairTersoffMODCOMP)
+
+#else
+
+#ifndef LMP_PAIR_TERSOFF_MOD_C_OMP_H
+#define LMP_PAIR_TERSOFF_MOD_C_OMP_H
+
+#include "pair_tersoff_mod_c.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairTersoffMODCOMP : public PairTersoffMODC, public ThrOMP {
+
+ public:
+ PairTersoffMODCOMP(class LAMMPS *);
+
+ virtual void compute(int, int);
+ virtual double memory_usage();
+
+ private:
+ template
+ void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/thr_omp.cpp b/src/USER-OMP/thr_omp.cpp
index 7e03cdff97..1aba7290a2 100644
--- a/src/USER-OMP/thr_omp.cpp
+++ b/src/USER-OMP/thr_omp.cpp
@@ -557,6 +557,37 @@ void ThrOMP::ev_tally_xyz_thr(Pair * const pair, const int i, const int j,
}
}
+
+/* ----------------------------------------------------------------------
+ tally eng_vdwl and virial into global and per-atom accumulators
+ for virial, have delx,dely,delz and fx,fy,fz
+ called when using full neighbor lists
+------------------------------------------------------------------------- */
+
+void ThrOMP::ev_tally_xyz_full_thr(Pair * const pair, const int i,
+ const double evdwl, const double ecoul,
+ const double fx, const double fy,
+ const double fz, const double delx,
+ const double dely, const double delz,
+ ThrData * const thr)
+{
+
+ if (pair->eflag_either)
+ e_tally_thr(pair,i,i,i+1,0,0.5*evdwl,ecoul,thr);
+
+ if (pair->vflag_either) {
+ double v[6];
+ v[0] = 0.5*delx*fx;
+ v[1] = 0.5*dely*fy;
+ v[2] = 0.5*delz*fz;
+ v[3] = 0.5*delx*fy;
+ v[4] = 0.5*delx*fz;
+ v[5] = 0.5*dely*fz;
+
+ v_tally_thr(pair,i,i,i+1,0,v,thr);
+ }
+}
+
/* ----------------------------------------------------------------------
tally eng_vdwl and virial into global and per-atom accumulators
called by SW and hbond potentials, newton_pair is always on
diff --git a/src/USER-OMP/thr_omp.h b/src/USER-OMP/thr_omp.h
index c5c6094ee6..0821f8cea0 100644
--- a/src/USER-OMP/thr_omp.h
+++ b/src/USER-OMP/thr_omp.h
@@ -118,6 +118,9 @@ class ThrOMP {
const int, const double, const double, const double,
const double, const double, const double,
const double, const double, ThrData * const);
+ void ev_tally_xyz_full_thr(Pair * const, const int, const double, const double,
+ const double, const double, const double,
+ const double, const double, const double, ThrData * const);
void ev_tally3_thr(Pair * const, const int, const int, const int, const double,
const double, const double * const, const double * const,
const double * const, const double * const, ThrData * const);
diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index 4ccbc6da3a..5ab12aed6b 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -1423,7 +1423,7 @@ void PairSMTBQ::tabqeq()
{
gam = dgam = dza = dzb = d2zaa = d2zab =
d2zbb = d2zra = d2zrb = d2gamr2 = 0.0 ;
- aCoeff = bCoeff = dij = 0.0 ;
+ dij = 0.0 ;
s = static_cast(k)*ds ; r = sqrt(s) ;
if (k==0) r=10e-30;
@@ -1438,7 +1438,6 @@ void PairSMTBQ::tabqeq()
// Cutting Fonction
-
if (dij < 0.01 && ii==0)
{
ii=2;
@@ -1452,7 +1451,6 @@ void PairSMTBQ::tabqeq()
ddij = aCoeff*(r- rc-nang) *(2+bCoeff*(r-rc-nang))*exp(bCoeff*r);
}
-
if (r > (rc+nang)) {dij = 0.0 ; ddij = 0.0;}
fafb[k][m] = potqn[k] - dij ;
@@ -1471,7 +1469,6 @@ void PairSMTBQ::tabqeq()
rb = ROxSurf;
zb = (2.0*params[j].ne + 1.0)/(4.0*rb); }
-
ii = 0 ; nang =cang= 5.0 ;
// --------------------------
for (k = 0; k < kmax+5; k++)
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index bf58cdd347..5e49b72c66 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -42,7 +42,10 @@ using namespace voro;
/* ---------------------------------------------------------------------- */
ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
- Compute(lmp, narg, arg)
+ Compute(lmp, narg, arg), con_mono(NULL), con_poly(NULL),
+ radstr(NULL), voro(NULL), edge(NULL), sendvector(NULL),
+ rfield(NULL), tags(NULL), occvec(NULL), sendocc(NULL),
+ lroot(NULL), lnext(NULL), faces(NULL)
{
int sgroup;
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index dc6896f27b..41a8107571 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -44,8 +44,9 @@ enum{PERATOM,LOCAL};
ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
Compute(lmp, narg, arg),
- nvalues(0), which(NULL), argindex(NULL), flavor(NULL), value2index(NULL), ids(NULL),
- onevec(NULL), replace(NULL), indices(NULL), owner(NULL), idregion(NULL), varatom(NULL)
+ nvalues(0), which(NULL), argindex(NULL), flavor(NULL),
+ value2index(NULL), ids(NULL), onevec(NULL), replace(NULL), indices(NULL),
+ owner(NULL), idregion(NULL), varatom(NULL)
{
int iarg = 0;
if (strcmp(style,"reduce") == 0) {
diff --git a/src/memory.cpp b/src/memory.cpp
index d7c3e1d535..1ab5074079 100644
--- a/src/memory.cpp
+++ b/src/memory.cpp
@@ -22,6 +22,10 @@
#include "tbb/scalable_allocator.h"
#endif
+#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN)
+#define LAMMPS_MEMALIGN 64
+#endif
+
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
diff --git a/src/my_page.h b/src/my_page.h
index 9df08dc31c..a6b69db1b5 100644
--- a/src/my_page.h
+++ b/src/my_page.h
@@ -48,6 +48,10 @@ methods:
#ifndef LAMMPS_MY_PAGE_H
#define LAMMPS_MY_PAGE_H
+#if defined(LMP_USER_INTEL) && !defined(LAMMPS_MEMALIGN)
+#define LAMMPS_MEMALIGN 64
+#endif
+
#include
namespace LAMMPS_NS {
diff --git a/src/version.h b/src/version.h
index 7424d7792a..8aa825d180 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "9 Nov 2016"
+#define LAMMPS_VERSION "17 Nov 2016"