From 922b24067815ff2f805c46c46c129faf5b1fe7b6 Mon Sep 17 00:00:00 2001 From: Wengen Ouyang Date: Sat, 12 Feb 2022 06:05:11 +0200 Subject: [PATCH] Interlayer Potential for TMDs and Metal Surfaces --- doc/src/pair_ilp_tmd.rst | 157 + doc/src/pair_saip_metal.rst | 156 + .../PACKAGES/interlayer/ilp_tmds/MoS2.ILP | 12 + .../bilayer_MoS2_AAprime_stacking.data | 1549 + examples/PACKAGES/interlayer/ilp_tmds/in.mos2 | 36 + .../interlayer/ilp_tmds/log.7Jan22.mos2.g++.1 | 154 + .../interlayer/ilp_tmds/log.7Jan22.mos2.g++.4 | 154 + .../PACKAGES/interlayer/ilp_tmds/tmd.sw.mod | 143 + .../saip_metal/3Lgold_1Lgr_atop_sliding.data | 218 + .../PACKAGES/interlayer/saip_metal/Au_u3.eam | 304 + .../PACKAGES/interlayer/saip_metal/CH.rebo | 37595 ++++++++++++++++ .../PACKAGES/interlayer/saip_metal/CHAu.ILP | 18 + .../PACKAGES/interlayer/saip_metal/in.gold_gr | 44 + .../saip_metal/log.7Jan22.gold_gr.g++.1 | 164 + .../saip_metal/log.7Jan22.gold_gr.g++.4 | 164 + potentials/CHAu.ILP | 18 + potentials/MoS2.ILP | 12 + src/INTERLAYER/pair_ilp_graphene_hbn.cpp | 41 +- src/INTERLAYER/pair_ilp_graphene_hbn.h | 32 +- src/INTERLAYER/pair_ilp_tmd.cpp | 877 + src/INTERLAYER/pair_ilp_tmd.h | 71 + src/INTERLAYER/pair_saip_metal.cpp | 233 + src/INTERLAYER/pair_saip_metal.h | 58 + 23 files changed, 42196 insertions(+), 14 deletions(-) create mode 100644 doc/src/pair_ilp_tmd.rst create mode 100644 doc/src/pair_saip_metal.rst create mode 100644 examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP create mode 100644 examples/PACKAGES/interlayer/ilp_tmds/bilayer_MoS2_AAprime_stacking.data create mode 100644 examples/PACKAGES/interlayer/ilp_tmds/in.mos2 create mode 100644 examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.1 create mode 100644 examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.4 create mode 100644 examples/PACKAGES/interlayer/ilp_tmds/tmd.sw.mod create mode 100644 examples/PACKAGES/interlayer/saip_metal/3Lgold_1Lgr_atop_sliding.data create mode 100644 examples/PACKAGES/interlayer/saip_metal/Au_u3.eam create mode 100644 examples/PACKAGES/interlayer/saip_metal/CH.rebo create mode 100644 examples/PACKAGES/interlayer/saip_metal/CHAu.ILP create mode 100644 examples/PACKAGES/interlayer/saip_metal/in.gold_gr create mode 100644 examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.1 create mode 100644 examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.4 create mode 100644 potentials/CHAu.ILP create mode 100644 potentials/MoS2.ILP create mode 100644 src/INTERLAYER/pair_ilp_tmd.cpp create mode 100644 src/INTERLAYER/pair_ilp_tmd.h create mode 100644 src/INTERLAYER/pair_saip_metal.cpp create mode 100644 src/INTERLAYER/pair_saip_metal.h diff --git a/doc/src/pair_ilp_tmd.rst b/doc/src/pair_ilp_tmd.rst new file mode 100644 index 0000000000..3ac22e5140 --- /dev/null +++ b/doc/src/pair_ilp_tmd.rst @@ -0,0 +1,157 @@ +.. index:: pair_style ilp/tmd + +pair_style ilp/tmd command +=================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style [hybrid/overlay ...] ilp/tmd cutoff tap_flag + +* cutoff = global cutoff (distance units) +* tap_flag = 0/1 to turn off/on the taper function + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay ilp/tmd 16.0 1 + pair_coeff * * ilp/tmd TMD.ILP Mo S S + + pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0 + pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL + pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S + pair_coeff * * ilp/tmd TMD.ILP Mo S S Mo S S + +Description +""""""""""" + +The *ilp/tmd* style computes the registry-dependent interlayer +potential (ILP) potential for itransition metal dichalcogenide (TMD) +as described in :ref:`(Ouyang3) `. + +.. math:: + + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - + \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} + \cdot \frac{C_6}{r^6_{ij}} \right \}\\ + \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ + {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 + +Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides +a continuous cutoff (up to third derivative) for interatomic separations +larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn `. + +It is important to include all the pairs to build the neighbor list for +calculating the normals. + +.. note:: + + Since each MX2 (M = Mo, W and X = S, Se Te) layer contains two + sublayers of X atoms and one sublayer of M atoms, the definition of the + normal vectors used for graphene and h-BN is no longer valid for TMDs. + In :ref:`(Ouyang3) `, a new definition is proposed, where for + each atom `i`, its six nearest neighboring atoms belonging to the same + sublayer are chosen to define the normal vector `{\bf n}_i`. + +The parameter file (e.g. TMD.ILP), is intended for use with *metal* +:doc:`units `, with energies in meV. Two additional parameters, +*S*, and *rcut* are included in the parameter file. *S* is designed to +facilitate scaling of energies. *rcut* is designed to build the neighbor +list for calculating the normals for each atom pair. + +.. note:: + + The parameters presented in the parameter file (e.g. BNCH.ILP), + are fitted with taper function by setting the cutoff equal to 16.0 + Angstrom. Using different cutoff or taper function should be careful. + These parameters provide a good description in both short- and long-range + interaction regimes. This feature is essential for simulations in high pressure + regime (i.e., the interlayer distance is smaller than the equilibrium + distance). The benchmark tests and comparison of these parameters can + be found in :ref:`(Ouyang3) `. + +This potential must be used in combination with hybrid/overlay. +Other interactions can be set to zero using pair_style *none*\ . + +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +1. *E_vdW* = vdW (attractive) energy +2. *E_Rep* = Repulsive energy + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +.. code-block:: LAMMPS + + compute 0 all pair ilp/tmd + variable Evdw equal c_0[1] + variable Erep equal c_0[2] + thermo_style custom step temp epair v_Erep v_Evdw + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support the pair_modify mix, shift, table, and +tail options. + +This pair style does not write their information to binary restart +files, 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. + +Restrictions +"""""""""""" + +This pair style is part of the INTERLAYER package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +This pair style requires the newton setting to be *on* for pair +interactions. + +The TMD.ILP potential file provided with LAMMPS (see the potentials +directory) are parameterized for *metal* units. You can use this +potential with any LAMMPS units, but you would need to create your +BNCH.ILP potential file with coefficients listed in the appropriate +units, if your simulation does not use *metal* units. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, +:doc:`pair_none `, +:doc:`pair_style hybrid/overlay `, +:doc:`pair_style drip `, +:doc:`pair_style saip_metal `, +:doc:`pair_style ilp_graphene_hbn `, +:doc:`pair_style pair_kolmogorov_crespi_z `, +:doc:`pair_style pair_kolmogorov_crespi_full `, +:doc:`pair_style pair_lebedeva_z `, +:doc:`pair_style pair_coul_shield `. + +Default +""""""" + +tap_flag = 1 + + +---------- + +.. _Ouyang3: + +**(Ouyang3)** W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). diff --git a/doc/src/pair_saip_metal.rst b/doc/src/pair_saip_metal.rst new file mode 100644 index 0000000000..4e6e480fbc --- /dev/null +++ b/doc/src/pair_saip_metal.rst @@ -0,0 +1,156 @@ +.. index:: pair_style saip/metal + +pair_style saip/metal command +=================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style [hybrid/overlay ...] saip/metal cutoff tap_flag + +* cutoff = global cutoff (distance units) +* tap_flag = 0/1 to turn off/on the taper function + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style hybrid/overlay saip/metal 16.0 1 + pair_coeff * * saip/metal CHAu.ILP Au C H + + pair_style hybrid/overlay eam rebo saip/metal 16.0 + pair_coeff 1 1 eam Au_u3.eam Au NULL NULL + pair_coeff * * rebo CH.rebo NULL C H + pair_coeff * * saip/metal CHAu.ILP Au C H + +Description +""""""""""" + +The *saip/metal* style computes the registry-dependent interlayer +potential (ILP) potential for heterojunctions formed with hexagonal +2D materials and metal surfaces, as described in :ref:`(Ouyang4) `. + +.. math:: + + E = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\ + V_{ij} = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)} + \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] - + \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}} + \cdot \frac{C_6}{r^6_{ij}} \right \}\\ + \rho_{ij}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\ + \rho_{ji}^2 = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\ + f(\rho) = & C e^{ -( \rho / \delta )^2 } \\ + {\rm Tap}(r_{ij}) = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 - + 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 + + 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 - + 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1 + +Where :math:`\mathrm{Tap}(r_{ij})` is the taper function which provides +a continuous cutoff (up to third derivative) for interatomic separations +larger than :math:`r_c` :doc:`pair_style ilp_graphene_hbn `. + +It is important to include all the pairs to build the neighbor list for +calculating the normals. + +.. note:: + + To account for the isotropic nature of the isolated gold atom + electron cloud, their corresponding normal vectors (`{\bf n}_i`) are + assumed to lie along the interatomic vector `{\bf r}_ij`. Notably, this + assumption is suitable for many bulk material surfaces, for + example, for systems possessing s-type valence orbitals or + metallic surfaces, whose valence electrons are mostly + delocalized, such that their Pauli repulsions with the electrons + of adjacent surfaces are isotropic. Caution should be used in + the case of very small gold contacts, for example, nanoclusters, + where edge effects may become relevant. + +The parameter file (e.g. CHAu.ILP), is intended for use with *metal* +:doc:`units `, with energies in meV. Two additional parameters, +*S*, and *rcut* are included in the parameter file. *S* is designed to +facilitate scaling of energies. *rcut* is designed to build the neighbor +list for calculating the normals for each atom pair. + +.. note:: + + The parameters presented in the parameter file (e.g. BNCH.ILP), + are fitted with taper function by setting the cutoff equal to 16.0 + Angstrom. Using different cutoff or taper function should be careful. + +This potential must be used in combination with hybrid/overlay. +Other interactions can be set to zero using pair_style *none*\ . + +This pair style tallies a breakdown of the total interlayer potential +energy into sub-categories, which can be accessed via the :doc:`compute pair ` command as a vector of values of length 2. +The 2 values correspond to the following sub-categories: + +1. *E_vdW* = vdW (attractive) energy +2. *E_Rep* = Repulsive energy + +To print these quantities to the log file (with descriptive column +headings) the following commands could be included in an input script: + +.. code-block:: LAMMPS + + compute 0 all pair saip/metal + variable Evdw equal c_0[1] + variable Erep equal c_0[2] + thermo_style custom step temp epair v_Erep v_Evdw + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +This pair style does not support the pair_modify mix, shift, table, and +tail options. + +This pair style does not write their information to binary restart +files, 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. + +Restrictions +"""""""""""" + +This pair style is part of the INTERLAYER package. It is only enabled +if LAMMPS was built with that package. See the :doc:`Build package +` page for more info. + +This pair style requires the newton setting to be *on* for pair +interactions. + +The CHAu.ILP potential file provided with LAMMPS (see the potentials +directory) are parameterized for *metal* units. You can use this +potential with any LAMMPS units, but you would need to create your +BNCH.ILP potential file with coefficients listed in the appropriate +units, if your simulation does not use *metal* units. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, +:doc:`pair_none `, +:doc:`pair_style hybrid/overlay `, +:doc:`pair_style drip `, +:doc:`pair_style ilp_tmd `, +:doc:`pair_style ilp_graphene_hbn `, +:doc:`pair_style pair_kolmogorov_crespi_z `, +:doc:`pair_style pair_kolmogorov_crespi_full `, +:doc:`pair_style pair_lebedeva_z `, +:doc:`pair_style pair_coul_shield `. + +Default +""""""" + +tap_flag = 1 + + +---------- + +.. _Ouyang4: + +**(Ouyang4)** W. Ouyang, O. Hod, and R. Guerra, J. Chem. Theory Comput. 17, 7215 (2021). diff --git a/examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP b/examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP new file mode 100644 index 0000000000..53d30714d1 --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP @@ -0,0 +1,12 @@ +# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). +# Interlayer Potential (ILP) for bilayer and bulk Molybdenum Disulfide. +# The parameters below are fitted against the HSE + MBD-NL DFT reference data. +# +# --------------- Repulsion Potential ----------------++++++++++++++ Vdw Potential ++++++++++++++++***** +# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut + Mo Mo 5.5794503728 9.3776624643 2.0272224617 144.1517754265 97.9785701736 89.4375967588 2.0590305447 5.1220549022 491850.3161946840 1.0000 4.0 + S S 3.1614021873 8.0932627454 1.9531402037 4.5867641760 118.0654664611 58.8094158385 0.2153665787 4.2996001250 148811.2434089213 1.0000 4.0 + Mo S 3.6271521213 19.9713750996 7.5850312329 76.1019310047 3.3174955929 45.7203284638 0.9474703731 4.4104250318 150597.8577162951 1.0000 4.0 +# symmetric part + S Mo 3.6271521213 19.9713750996 7.5850312329 76.1019310047 3.3174955929 45.7203284638 0.9474703731 4.4104250318 150597.8577162951 1.0000 4.0 diff --git a/examples/PACKAGES/interlayer/ilp_tmds/bilayer_MoS2_AAprime_stacking.data b/examples/PACKAGES/interlayer/ilp_tmds/bilayer_MoS2_AAprime_stacking.data new file mode 100644 index 0000000000..928dc0ed8c --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/bilayer_MoS2_AAprime_stacking.data @@ -0,0 +1,1549 @@ + Bilayer MoS2 + + 1536 atoms + + 6 atom types + + 0.0000000000000000 51.1523200000000177 xlo xhi + 0.0000000000000000 44.2992085825108320 ylo yhi + -100.0000000000000000 100.0000000000000000 zlo zhi + 25.5761600000000088 0.0000000000000000 0.0000000000000000 xy xz yz + + Atoms + + 1 1 2 -0.42 0.000000000000000 0.000000000000000 -1.596930000000000 + 2 1 3 -0.42 0.000000000000000 0.000000000000000 1.596930000000000 + 3 1 1 0.84 0.000000000000000 1.845800357604618 0.000000000000000 + 4 1 2 -0.42 1.598510000000001 2.768700536406927 -1.596930000000000 + 5 1 3 -0.42 1.598510000000001 2.768700536406927 1.596930000000000 + 6 1 1 0.84 1.598510000000001 4.614500894011545 0.000000000000000 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70.334440000000024 38.761807509696978 6.210000000000000 + 1532 2 5 -0.42 70.334440000000024 40.607607867301596 4.613070000000000 + 1533 2 6 -0.42 70.334440000000024 40.607607867301596 7.806930000000000 + 1534 2 4 0.84 71.932950000000025 41.530508046103905 6.210000000000000 + 1535 2 5 -0.42 71.932950000000025 43.376308403708523 4.613070000000000 + 1536 2 6 -0.42 71.932950000000025 43.376308403708523 7.806930000000000 diff --git a/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 b/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 new file mode 100644 index 0000000000..b77f2fe719 --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/in.mos2 @@ -0,0 +1,36 @@ +units metal +atom_style full +processors * * 1 +boundary p p f +read_data ./bilayer_MoS2_AAprime_stacking.data + +mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg +mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg +mass 4 95.94 + +# Define potentials +pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0 +pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL +pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S +pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S + +# Calculate the pair potential +compute 0 all pair ilp/tmd +compute 1 all pair sw/mod 1 +compute 2 all pair sw/mod 2 +variable SW1 equal c_1 +variable SW2 equal c_2 +variable ILP equal c_0 +variable Eatt equal c_0[1] +variable Erep equal c_0[2] + +thermo_style custom step etotal pe ke v_SW1 v_SW2 v_ILP v_Erep v_Eatt temp + +thermo 100 +thermo_modify lost error + +timestep 1e-3 + +velocity all create 300.0 12345 +fix intall all nve +run 1000 diff --git a/examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.1 b/examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.1 new file mode 100644 index 0000000000..4b14d95fd4 --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.1 @@ -0,0 +1,154 @@ +LAMMPS (7 Jan 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style full +processors * * 1 +boundary p p f +read_data ./bilayer_MoS2_AAprime_stacking.data +Reading data file ... + triclinic box = (0 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1536 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.007 seconds + +mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg +mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg +mass 4 95.94 + +# Define potentials +pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0 +pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL +Reading sw potential file tmd.sw.mod with DATE: 2018-03-26 +pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S +Reading sw potential file tmd.sw.mod with DATE: 2018-03-26 +pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S +Reading ilp/tmd potential file MoS2.ILP with DATE: 2021-12-02 + +# Calculate the pair potential +compute 0 all pair ilp/tmd +compute 1 all pair sw/mod 1 +compute 2 all pair sw/mod 2 +variable SW1 equal c_1 +variable SW2 equal c_2 +variable ILP equal c_0 +variable Eatt equal c_0[1] +variable Erep equal c_0[2] + +thermo_style custom step etotal pe ke v_SW1 v_SW2 v_ILP v_Erep v_Eatt temp + +thermo 100 +thermo_modify lost error + +timestep 1e-3 + +velocity all create 300.0 12345 +fix intall all nve +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848 +@Article{Ouyang2018 + author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod}, + title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials}, + journal = {Nano Letters}, + volume = 18, + pages = {6009} + year = 2018, +} + +- ilp/tmd potential doi/10.1021/acs.jctc.1c00782 +@Article{Ouyang2021 + author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod}, + title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide}, + journal = {J. Chem. Theory Comput.}, + volume = 17, + pages = {7237–7245} + year = 2021, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 9 5 23 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair sw/mod, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sw/mod, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/tmd, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 30.29 | 30.29 | 30.29 Mbytes +Step TotEng PotEng KinEng v_SW1 v_SW2 v_ILP v_Erep v_Eatt Temp + 0 -1834.4469 -1893.9712 59.524297 -929.02881 -929.02881 -35.913549 63.00343 -98.916979 300 + 100 -1834.4497 -1883.3105 48.860775 -924.84264 -925.08505 -33.382796 56.58255 -89.965346 246.25629 + 200 -1834.4381 -1873.7072 39.269085 -922.29961 -922.52535 -28.882252 50.08277 -78.965022 197.91457 + 300 -1834.4483 -1881.1263 46.678028 -923.39264 -923.65627 -34.077402 51.011967 -85.089369 235.25534 + 400 -1834.431 -1868.0728 33.64182 -916.85743 -916.27044 -34.944916 50.414038 -85.358954 169.55338 + 500 -1834.4499 -1881.9059 47.456 -925.22919 -924.29582 -32.380877 44.755168 -77.136045 239.17628 + 600 -1834.4343 -1869.8642 35.429976 -920.97805 -919.60784 -29.278358 43.270241 -72.548599 178.56562 + 700 -1834.443 -1878.144 43.700934 -921.8051 -921.55671 -34.782141 49.959943 -84.742084 220.2509 + 800 -1834.4327 -1869.824 35.391298 -917.19193 -917.91383 -34.718247 55.349728 -90.067976 178.37068 + 900 -1834.4465 -1877.6741 43.227638 -923.33877 -922.50874 -31.826599 53.965592 -85.792191 217.86551 + 1000 -1834.4412 -1876.1808 41.739587 -923.17282 -923.49367 -29.514347 55.454643 -84.96899 210.3658 +Loop time of 72.8218 on 1 procs for 1000 steps with 1536 atoms + +Performance: 1.186 ns/day, 20.228 hours/ns, 13.732 timesteps/s +99.6% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 72.781 | 72.781 | 72.781 | 0.0 | 99.94 +Bond | 0.00014503 | 0.00014503 | 0.00014503 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.016691 | 0.016691 | 0.016691 | 0.0 | 0.02 +Output | 0.00057989 | 0.00057989 | 0.00057989 | 0.0 | 0.00 +Modify | 0.013405 | 0.013405 | 0.013405 | 0.0 | 0.02 +Other | | 0.01044 | | | 0.01 + +Nlocal: 1536 ave 1536 max 1536 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 3510 ave 3510 max 3510 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: 992256 ave 992256 max 992256 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 992256 +Ave neighs/atom = 646 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:01:12 diff --git a/examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.4 b/examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.4 new file mode 100644 index 0000000000..5524cdfbad --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/log.7Jan22.mos2.g++.4 @@ -0,0 +1,154 @@ +LAMMPS (7 Jan 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style full +processors * * 1 +boundary p p f +read_data ./bilayer_MoS2_AAprime_stacking.data +Reading data file ... + triclinic box = (0 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 1536 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.007 seconds + +mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg +mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg +mass 4 95.94 + +# Define potentials +pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0 +pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL +Reading sw potential file tmd.sw.mod with DATE: 2018-03-26 +pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S +Reading sw potential file tmd.sw.mod with DATE: 2018-03-26 +pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S +Reading ilp/tmd potential file MoS2.ILP with DATE: 2021-12-02 + +# Calculate the pair potential +compute 0 all pair ilp/tmd +compute 1 all pair sw/mod 1 +compute 2 all pair sw/mod 2 +variable SW1 equal c_1 +variable SW2 equal c_2 +variable ILP equal c_0 +variable Eatt equal c_0[1] +variable Erep equal c_0[2] + +thermo_style custom step etotal pe ke v_SW1 v_SW2 v_ILP v_Erep v_Eatt temp + +thermo 100 +thermo_modify lost error + +timestep 1e-3 + +velocity all create 300.0 12345 +fix intall all nve +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848 +@Article{Ouyang2018 + author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod}, + title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials}, + journal = {Nano Letters}, + volume = 18, + pages = {6009} + year = 2018, +} + +- ilp/tmd potential doi/10.1021/acs.jctc.1c00782 +@Article{Ouyang2021 + author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod}, + title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide}, + journal = {J. Chem. Theory Comput.}, + volume = 17, + pages = {7237–7245} + year = 2021, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 9 5 23 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair sw/mod, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (2) pair sw/mod, perpetual, skip from (4) + attributes: full, newton on + pair build: skip + stencil: none + bin: none + (3) pair ilp/tmd, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) neighbor class addition, perpetual, copy from (3) + attributes: full, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 17.98 | 17.98 | 17.98 Mbytes +Step TotEng PotEng KinEng v_SW1 v_SW2 v_ILP v_Erep v_Eatt Temp + 0 -1834.4469 -1893.9712 59.524297 -929.02881 -929.02881 -35.913549 63.00343 -98.916979 300 + 100 -1834.4497 -1883.3105 48.860775 -924.84264 -925.08505 -33.382796 56.58255 -89.965346 246.25629 + 200 -1834.4381 -1873.7072 39.269085 -922.29961 -922.52535 -28.882252 50.08277 -78.965022 197.91457 + 300 -1834.4483 -1881.1263 46.678028 -923.39264 -923.65627 -34.077402 51.011967 -85.089369 235.25534 + 400 -1834.431 -1868.0728 33.64182 -916.85743 -916.27044 -34.944916 50.414038 -85.358954 169.55338 + 500 -1834.4499 -1881.9059 47.456 -925.22919 -924.29582 -32.380877 44.755168 -77.136045 239.17628 + 600 -1834.4343 -1869.8642 35.429976 -920.97805 -919.60784 -29.278358 43.270241 -72.548599 178.56562 + 700 -1834.443 -1878.144 43.700934 -921.8051 -921.55671 -34.782141 49.959943 -84.742084 220.2509 + 800 -1834.4327 -1869.824 35.391298 -917.19193 -917.91383 -34.718247 55.349728 -90.067976 178.37068 + 900 -1834.4465 -1877.6741 43.227638 -923.33877 -922.50874 -31.826599 53.965592 -85.792191 217.86551 + 1000 -1834.4412 -1876.1808 41.739587 -923.17282 -923.49367 -29.514347 55.454643 -84.96899 210.3658 +Loop time of 24.6309 on 4 procs for 1000 steps with 1536 atoms + +Performance: 3.508 ns/day, 6.842 hours/ns, 40.599 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 22.906 | 23.627 | 24.36 | 14.0 | 95.92 +Bond | 0.00010889 | 0.00011572 | 0.00012719 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.25886 | 0.992 | 1.7126 | 68.3 | 4.03 +Output | 0.00050901 | 0.00054202 | 0.00062029 | 0.0 | 0.00 +Modify | 0.0030735 | 0.0033236 | 0.0035581 | 0.3 | 0.01 +Other | | 0.008194 | | | 0.03 + +Nlocal: 384 ave 387 max 381 min +Histogram: 1 0 0 0 0 2 0 0 0 1 +Nghost: 2262 ave 2265 max 2259 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: 248064 ave 250002 max 246126 min +Histogram: 1 0 0 0 0 2 0 0 0 1 + +Total # of neighbors = 992256 +Ave neighs/atom = 646 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:24 diff --git a/examples/PACKAGES/interlayer/ilp_tmds/tmd.sw.mod b/examples/PACKAGES/interlayer/ilp_tmds/tmd.sw.mod new file mode 100644 index 0000000000..b88390ee26 --- /dev/null +++ b/examples/PACKAGES/interlayer/ilp_tmds/tmd.sw.mod @@ -0,0 +1,143 @@ +# DATE: 2018-03-26 UNITS: metal CONTRIBUTOR: Jin-Wu Jiang jwjiang5918@hotmail.com +# CITATION: J.-W. Jiang, Acta Mech. Solida. Sin 32, 17 (2019). +# The Stillinger-Weber parameters, for transition-metal dichalcogenide (TMD) lateral heterostructures. +# M = Mo, W; X = S, Se, Te + +# these entries are in LAMMPS "metal" units: +# epsilon = eV; sigma = Angstroms +# other quantities are unitless + +# format of a single entry (one or more lines): +# element 1, element 2, element 3, +# epsilon, sigma, a, lambda, gamma, costheta0, A, B, p, q, tol + +# M-X-X terms +Mo S S 1.000 1.252 2.523 67.883 1.000 0.143 6.918 7.223 4 0 0.0 +Mo Se Se 1.000 0.913 3.672 32.526 1.000 0.143 5.737 27.084 4 0 0.0 +Mo Te Te 1.000 0.880 4.097 23.705 1.000 0.143 5.086 40.810 4 0 0.0 +W S S 1.000 0.889 3.558 37.687 1.000 0.143 5.664 24.525 4 0 0.0 +W Se Se 1.000 0.706 4.689 25.607 1.000 0.143 5.476 65.662 4 0 0.0 +W Te Te 1.000 0.778 4.632 21.313 1.000 0.143 4.326 62.148 4 0 0.0 +# X-M-M terms +S Mo Mo 1.000 1.252 2.523 62.449 1.000 0.143 6.918 7.223 4 0 0.0 +S W W 1.000 0.889 3.558 33.553 1.000 0.143 5.664 24.525 4 0 0.0 +Se Mo Mo 1.000 0.913 3.672 27.079 1.000 0.143 5.737 27.084 4 0 0.0 +Se W W 1.000 0.706 4.689 23.218 1.000 0.143 5.476 65.662 4 0 0.0 +Te Mo Mo 1.000 0.880 4.097 20.029 1.000 0.143 5.086 40.810 4 0 0.0 +Te W W 1.000 0.778 4.632 17.370 1.000 0.143 4.326 62.148 4 0 0.0 +# M-X1-X2 terms +Mo S Se 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0 +Mo S Te 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Se S 1.000 0.000 0.000 46.989 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Se Te 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Te S 1.000 0.000 0.000 40.114 1.000 0.143 0.000 0.000 4 0 0.0 +Mo Te Se 1.000 0.000 0.000 27.767 1.000 0.143 0.000 0.000 4 0 0.0 +W S Se 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0 +W S Te 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0 +W Se S 1.000 0.000 0.000 31.065 1.000 0.143 0.000 0.000 4 0 0.0 +W Se Te 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0 +W Te S 1.000 0.000 0.000 28.341 1.000 0.143 0.000 0.000 4 0 0.0 +W Te Se 1.000 0.000 0.000 23.362 1.000 0.143 0.000 0.000 4 0 0.0 +# X-M1-M2 terms +S Mo W 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0 +S W Mo 1.000 0.000 0.000 45.775 1.000 0.143 0.000 0.000 4 0 0.0 +Se Mo W 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0 +Se W Mo 1.000 0.000 0.000 25.074 1.000 0.143 0.000 0.000 4 0 0.0 +Te Mo W 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0 +Te W Mo 1.000 0.000 0.000 18.652 1.000 0.143 0.000 0.000 4 0 0.0 +# zero terms +Mo Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Mo Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +W Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Mo Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Mo Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S W S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S W Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S W Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S S Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Se Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te Mo 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te W 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te Se 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +S Te Te 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Mo S 0.000 1.000 1.000 1.000 1.000 0.143 1.000 1.000 4 0 0.0 +Se Mo Se 0.000 1.000 1.000 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-0,0 +1,37595 @@ +# DATE: 2018-7-3 CONTRIBUTOR: Cyril Falvo, cyril.falvo@u-psud.fr +# REBO2 Brenner potential modified from CH.airebo +# Cite as D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, +# "A second- generation reactive empirical bond order (rebo) potential energy expression for hydrocarbons.", +# J. Phys. Cond. Mat., 14:783, 2002. + +1.7 rcmin_CC +1.3 rcmin_CH +1.1 rcmin_HH +2.0 rcmax_CC +1.8 rcmax_CH +1.7 rcmax_HH +2.0 rcmaxp_CC +1.6 rcmaxp_CH +1.7 rcmaxp_HH +0.1 smin +2.0 Nmin +3.0 Nmax +3.2 NCmin +3.7 NCmax +0.3134602960833 Q_CC +0.340775728 Q_CH +0.370471487045 Q_HH +4.7465390606595 alpha_CC +4.10254983 alpha_CH +3.536298648 alpha_HH +10953.544162170 A_CC +149.94098723 A_CH +32.817355747 A_HH +12388.79197798 BIJc_CC1 +17.56740646509 BIJc_CC2 +30.71493208065 BIJc_CC3 +32.3551866587 BIJc_CH1 +0.0 BIJc_CH2 +0.0 BIJc_CH3 +29.632593 BIJc_HH1 +0.0 BIJc_HH2 +0.0 BIJc_HH3 +4.7204523127 Beta_CC1 +1.4332132499 Beta_CC2 +1.3826912506 Beta_CC3 +1.434458059249837 Beta_CH1 +0.0 Beta_CH2 +0.0 Beta_CH3 +1.71589217 Beta_HH1 +1.0 Beta_HH2 +1.0 Beta_HH3 +0.0 rho_CC +1.09 rho_CH +0.7415887 rho_HH +3.4 rcLJmin_CC +3.025 rcLJmin_CH +2.65 rcLJmin_HH +3.816370964 rcLJmax_CC +3.395447696 rcLJmax_CH +2.974524428 rcLJmax_HH +0.77 bLJmin_CC +0.75 bLJmin_CH +0.32 bLJmin_HH +0.81 bLJmax_CC +0.9 bLJmax_CH +0.42 bLJmax_HH +0.002843732471143 epsilon_CC +0.002064935027177 epsilon_CH +0.001499422575693 epsilon_HH +3.4 sigma_CC +3.025 sigma_CH +2.65 sigma_HH +0.3078851086 epsilonT_CCCC +0.1786600912 epsilonT_CCCH +0.1249753356 epsilonT_HCCH + +# gC1 and gC2 + +5 +-1.0 +-0.6666666667 +-0.5 +-0.3333333333 +1.0 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.2718560918 + 0.4892740137 + -0.4328177539 + -0.5616817383 + 1.2708702246 + -0.0375008379 + + 0.2816950000 + 1.0627430000 + 2.1363075000 + 2.5334145000 + 1.5544035000 + 0.3862485000 + 0.2827390000 + 1.0718770000 + 2.1681365000 + 2.5885710000 + 1.6019100000 + 0.4025160000 + 0.6900250000 + 5.4601600000 + 23.0108000000 + 54.9086400000 + 68.6124000000 + 34.7051520000 + 0.3754514434 + 1.4072691309 + 2.2551320117 + 2.0288747461 + 1.4269207324 + 0.5063519355 + +# gH + +4 +-1.0 +-0.8333333333 +-0.5 +1.0 + + 270.4568000026 + 1549.6358000143 + 3781.7719000316 + 4582.1544000348 + 2721.4308000191 + 630.6336000042 + 16.9534406250 + -21.0823875000 + -102.4683000000 + -210.6432299999 + -229.8471299999 + -94.9946400000 + 19.0650249321 + 2.0177562840 + -2.5664219198 + 3.2913322346 + -2.6535615062 + 0.8376699753 + +# pCC + +4 +0.0 +4.0 +0.0 +4.0 + + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + -0.0986400000 + 0.0657600000 + 0.0000000000 + 0.0000000000 + 0.0657600000 + -0.0438400000 + -0.0025000000 + 0.0060000000 + -0.0045000000 + 0.0010000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.2339100000 + -0.6402960000 + 0.4802220000 + -0.1067160000 + -0.1559400000 + 0.4268640000 + -0.3201480000 + 0.0711440000 + 0.4650000000 + -0.5985000000 + 0.2493750000 + -0.0332500000 + 0.0000000000 + 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0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 0.0000000000 + 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b/examples/PACKAGES/interlayer/saip_metal/CHAu.ILP new file mode 100644 index 0000000000..c3c27ef191 --- /dev/null +++ b/examples/PACKAGES/interlayer/saip_metal/CHAu.ILP @@ -0,0 +1,18 @@ +# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# CITATION: W. Ouyang, O. Hod, and R. Guerra, J. Chem. Theory Comput. 17, 7215 (2021). +# Semi-anisotropic interlayer Potential (SAIP) for graphene/gold, benzene/gold heterojunctions +# The parameters below are fitted against the PBE + D3 DFT reference data. +# The parameters for C-C, C-H and H-H are taken from Nano Letters 18, 6009-6016 (2018). +# +# --------------- Repulsion Potential ----------------++++++++++++++ Vdw Potential ++++++++++++++++***** +# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut +C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 +H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 +C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 +Au C 3.6913278482 13.5655648421 1.0175514400 0.0070964784 -0.0010368264 11.0586486772 1.0635582839 3.7552608806 81.5847131142 1000.0 1.0 +Au H 3.7899616131 4.3065009639 10.6811825156 0.2250887843 -0.1116891520 18.6149213872 0.9833194192 3.3507558896 70.6865381780 1000.0 1.0 +Au Au 3.6671967387 12.8109735143 1.0353581041 0.0000000000 0.0000000000 10.1628585345 1.0642897301 3.7372959779 0.0000000000 1000.0 1.0 +# Symmetric part +C Au 3.6913278482 13.5655648421 1.0175514400 0.0070964784 -0.0010368264 11.0586486772 1.0635582839 3.7552608806 81.5847131142 1000.0 2.0 +H Au 3.7899616131 4.3065009639 10.6811825156 0.2250887843 -0.1116891520 18.6149213872 0.9833194192 3.3507558896 70.6865381780 1000.0 1.5 +H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 diff --git a/examples/PACKAGES/interlayer/saip_metal/in.gold_gr b/examples/PACKAGES/interlayer/saip_metal/in.gold_gr new file mode 100644 index 0000000000..b3fb5a3a70 --- /dev/null +++ b/examples/PACKAGES/interlayer/saip_metal/in.gold_gr @@ -0,0 +1,44 @@ +units metal +atom_style full +processors * * 1 +boundary p p f +read_data ./3Lgold_1Lgr_atop_sliding.data + +# global group definition +group gold type 1 +group gra type 2 + +# Define mass +mass * 12.0107 # mass of carbon atom , uint: a.u.=1.66X10^(-27)kg +mass 1 196.96657 # mass of gold atom , uint: a.u.=1.66X10^(-27)kg + +# Define potentials +pair_style hybrid/overlay eam rebo saip/metal 16.0 +pair_coeff 1 1 eam ./Au_u3.eam +pair_coeff * * rebo ./CH.rebo NULL C +pair_coeff * * saip/metal ./CHAu.ILP Au C + +# compute energy +compute 0 all pair rebo +compute 1 all pair eam +compute 2 all pair saip/metal +variable REBO equal c_0 +variable EAM equal c_1 +variable ILP equal c_2 + +thermo_style custom step etotal pe ke v_REBO v_ILP temp + +thermo 100 +thermo_modify lost error + +# Creat initial velocity +velocity all set 0.0 0.0 0.0 +velocity gra create 300.0 4928459 mom yes rot yes dist gaussian +velocity gold create 300.0 4928459 mom yes rot yes dist gaussian + +# Integration +fix intsub gold nve +fix intrib gra nve + +timestep 1e-3 +run 1000 diff --git a/examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.1 b/examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.1 new file mode 100644 index 0000000000..b16fac300a --- /dev/null +++ b/examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.1 @@ -0,0 +1,164 @@ +LAMMPS (7 Jan 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style full +processors * * 1 +boundary p p f +read_data ./3Lgold_1Lgr_atop_sliding.data +Reading data file ... + triclinic box = (0 0 -30) to (17.21664 14.910048 30) with tilt (8.60832 0 0) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 206 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.003 seconds + +# global group definition +group gold type 1 +108 atoms in group gold +group gra type 2 +98 atoms in group gra + +# Define mass +mass * 12.0107 # mass of carbon atom , uint: a.u.=1.66X10^(-27)kg +mass 1 196.96657 # mass of gold atom , uint: a.u.=1.66X10^(-27)kg + +# Define potentials +pair_style hybrid/overlay eam rebo saip/metal 16.0 +pair_coeff 1 1 eam ./Au_u3.eam +Reading eam potential file ./Au_u3.eam with DATE: 2007-06-11 +pair_coeff * * rebo ./CH.rebo NULL C +Reading rebo potential file ./CH.rebo with DATE: 2018-7-3 +pair_coeff * * saip/metal ./CHAu.ILP Au C +Reading saip/metal potential file ./CHAu.ILP with DATE: 2021-12-02 + +# compute energy +compute 0 all pair rebo +compute 1 all pair eam +compute 2 all pair saip/metal +variable REBO equal c_0 +variable EAM equal c_1 +variable ILP equal c_2 + +thermo_style custom step etotal pe ke v_REBO v_ILP temp + +thermo 100 +thermo_modify lost error + +# Creat initial velocity +velocity all set 0.0 0.0 0.0 +velocity gra create 300.0 4928459 mom yes rot yes dist gaussian +velocity gold create 300.0 4928459 mom yes rot yes dist gaussian + +# Integration +fix intsub gold nve +fix intrib gra nve + +timestep 1e-3 +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848 +@Article{Ouyang2018 + author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod}, + title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials}, + journal = {Nano Letters}, + volume = 18, + pages = {6009} + year = 2018, +} + +- saip/metal potential doi.org/10.1021/acs.jctc.1c00622 +@Article{Ouyang2021 + author = {W. Ouyang, O. Hod, and R. Guerra}, + title = {Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems}, + journal = {J. Chem. Theory Comput.}, + volume = 17, + pages = {7215-7223} + year = 2021, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 3 2 7 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (3) pair saip/metal, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.747 | 9.747 | 9.747 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP Temp + 0 -1121.4621 -1129.3728 7.9107209 -724.70925 -6.0302289 298.53659 + 100 -1121.4483 -1124.9731 3.5248501 -723.03272 -5.9765533 133.02159 + 200 -1121.4403 -1125.2912 3.8509646 -722.66784 -6.0468507 145.32858 + 300 -1121.4424 -1126.4665 5.0240531 -722.72787 -6.0350568 189.59886 + 400 -1121.4419 -1125.1443 3.7023978 -722.59976 -5.8294548 139.72193 + 500 -1121.4413 -1125.2711 3.8297939 -722.5342 -6.0189944 144.52963 + 600 -1121.4449 -1125.8808 4.4359049 -722.77707 -5.8685221 167.40319 + 700 -1121.4489 -1126.1966 4.747709 -723.13681 -5.8666379 179.17012 + 800 -1121.4443 -1125.8469 4.402607 -722.94487 -6.0094567 166.14658 + 900 -1121.4424 -1125.8437 4.4013317 -722.94918 -5.8699702 166.09846 + 1000 -1121.4467 -1125.7453 4.2986881 -722.66682 -6.0651168 162.22487 +Loop time of 6.43246 on 1 procs for 1000 steps with 206 atoms + +Performance: 13.432 ns/day, 1.787 hours/ns, 155.462 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 6.4201 | 6.4201 | 6.4201 | 0.0 | 99.81 +Bond | 8.9059e-05 | 8.9059e-05 | 8.9059e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.0071852 | 0.0071852 | 0.0071852 | 0.0 | 0.11 +Output | 0.00026031 | 0.00026031 | 0.00026031 | 0.0 | 0.00 +Modify | 0.0019433 | 0.0019433 | 0.0019433 | 0.0 | 0.03 +Other | | 0.002875 | | | 0.04 + +Nlocal: 206 ave 206 max 206 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 2187 ave 2187 max 2187 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: 158548 ave 158548 max 158548 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 158548 +Ave neighs/atom = 769.65049 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.4 b/examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.4 new file mode 100644 index 0000000000..cb6ba2f5e6 --- /dev/null +++ b/examples/PACKAGES/interlayer/saip_metal/log.7Jan22.gold_gr.g++.4 @@ -0,0 +1,164 @@ +LAMMPS (7 Jan 2022) +OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:98) + using 1 OpenMP thread(s) per MPI task +units metal +atom_style full +processors * * 1 +boundary p p f +read_data ./3Lgold_1Lgr_atop_sliding.data +Reading data file ... + triclinic box = (0 0 -30) to (17.21664 14.910048 30) with tilt (8.60832 0 0) + 2 by 2 by 1 MPI processor grid + reading atoms ... + 206 atoms +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0 0 0 + special bond factors coul: 0 0 0 + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000 seconds + read_data CPU = 0.003 seconds + +# global group definition +group gold type 1 +108 atoms in group gold +group gra type 2 +98 atoms in group gra + +# Define mass +mass * 12.0107 # mass of carbon atom , uint: a.u.=1.66X10^(-27)kg +mass 1 196.96657 # mass of gold atom , uint: a.u.=1.66X10^(-27)kg + +# Define potentials +pair_style hybrid/overlay eam rebo saip/metal 16.0 +pair_coeff 1 1 eam ./Au_u3.eam +Reading eam potential file ./Au_u3.eam with DATE: 2007-06-11 +pair_coeff * * rebo ./CH.rebo NULL C +Reading rebo potential file ./CH.rebo with DATE: 2018-7-3 +pair_coeff * * saip/metal ./CHAu.ILP Au C +Reading saip/metal potential file ./CHAu.ILP with DATE: 2021-12-02 + +# compute energy +compute 0 all pair rebo +compute 1 all pair eam +compute 2 all pair saip/metal +variable REBO equal c_0 +variable EAM equal c_1 +variable ILP equal c_2 + +thermo_style custom step etotal pe ke v_REBO v_ILP temp + +thermo 100 +thermo_modify lost error + +# Creat initial velocity +velocity all set 0.0 0.0 0.0 +velocity gra create 300.0 4928459 mom yes rot yes dist gaussian +velocity gold create 300.0 4928459 mom yes rot yes dist gaussian + +# Integration +fix intsub gold nve +fix intrib gra nve + +timestep 1e-3 +run 1000 + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Your simulation uses code contributions which should be cited: + +- ilp/graphene/hbn potential doi:10.1021/acs.nanolett.8b02848 +@Article{Ouyang2018 + author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod}, + title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials}, + journal = {Nano Letters}, + volume = 18, + pages = {6009} + year = 2018, +} + +- saip/metal potential doi.org/10.1021/acs.jctc.1c00622 +@Article{Ouyang2021 + author = {W. Ouyang, O. Hod, and R. Guerra}, + title = {Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems}, + journal = {J. Chem. Theory Comput.}, + volume = 17, + pages = {7215-7223} + year = 2021, +} + +CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE + +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 18 + ghost atom cutoff = 18 + binsize = 9, bins = 3 2 7 + 4 neighbor lists, perpetual/occasional/extra = 4 0 0 + (1) pair eam, perpetual, skip from (4) + attributes: half, newton on + pair build: skip + stencil: none + bin: none + (2) pair rebo, perpetual, skip from (3) + attributes: full, newton on, ghost + pair build: skip/ghost + stencil: none + bin: none + (3) pair saip/metal, perpetual + attributes: full, newton on, ghost + pair build: full/bin/ghost + stencil: full/ghost/bin/3d + bin: standard + (4) neighbor class addition, perpetual + attributes: half, newton on + pair build: half/bin/newton/tri + stencil: half/bin/3d/tri + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.299 | 9.299 | 9.3 Mbytes +Step TotEng PotEng KinEng v_REBO v_ILP Temp + 0 -1121.4621 -1129.3728 7.9107209 -724.70925 -6.0302289 298.53659 + 100 -1121.4483 -1124.9731 3.5248501 -723.03272 -5.9765533 133.02159 + 200 -1121.4403 -1125.2912 3.8509646 -722.66784 -6.0468507 145.32858 + 300 -1121.4424 -1126.4665 5.0240531 -722.72787 -6.0350568 189.59886 + 400 -1121.4419 -1125.1443 3.7023978 -722.59976 -5.8294548 139.72193 + 500 -1121.4413 -1125.2711 3.8297939 -722.5342 -6.0189944 144.52963 + 600 -1121.4449 -1125.8808 4.4359049 -722.77707 -5.8685221 167.40319 + 700 -1121.4489 -1126.1966 4.747709 -723.13681 -5.8666379 179.17012 + 800 -1121.4443 -1125.8469 4.402607 -722.94487 -6.0094567 166.14658 + 900 -1121.4424 -1125.8437 4.4013317 -722.94918 -5.8699702 166.09846 + 1000 -1121.4467 -1125.7453 4.2986881 -722.66682 -6.0651168 162.22487 +Loop time of 2.44776 on 4 procs for 1000 steps with 206 atoms + +Performance: 35.298 ns/day, 0.680 hours/ns, 408.537 timesteps/s +99.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.6906 | 2.0172 | 2.3939 | 19.2 | 82.41 +Bond | 5.4278e-05 | 6.3818e-05 | 7.3153e-05 | 0.0 | 0.00 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 0.049363 | 0.42514 | 0.75161 | 41.7 | 17.37 +Output | 0.00018596 | 0.00020656 | 0.00024754 | 0.0 | 0.01 +Modify | 0.00063656 | 0.00074701 | 0.00089514 | 0.0 | 0.03 +Other | | 0.004362 | | | 0.18 + +Nlocal: 51.5 ave 61 max 44 min +Histogram: 1 1 0 0 0 0 1 0 0 1 +Nghost: 1670.75 ave 1699 max 1641 min +Histogram: 1 0 0 0 1 0 1 0 0 1 +Neighs: 0 ave 0 max 0 min +Histogram: 4 0 0 0 0 0 0 0 0 0 +FullNghs: 39637 ave 47080 max 33737 min +Histogram: 1 1 0 0 0 0 1 0 0 1 + +Total # of neighbors = 158548 +Ave neighs/atom = 769.65049 +Ave special neighs/atom = 0 +Neighbor list builds = 0 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/potentials/CHAu.ILP b/potentials/CHAu.ILP new file mode 100644 index 0000000000..c3c27ef191 --- /dev/null +++ b/potentials/CHAu.ILP @@ -0,0 +1,18 @@ +# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# CITATION: W. Ouyang, O. Hod, and R. Guerra, J. Chem. Theory Comput. 17, 7215 (2021). +# Semi-anisotropic interlayer Potential (SAIP) for graphene/gold, benzene/gold heterojunctions +# The parameters below are fitted against the PBE + D3 DFT reference data. +# The parameters for C-C, C-H and H-H are taken from Nano Letters 18, 6009-6016 (2018). +# +# --------------- Repulsion Potential ----------------++++++++++++++ Vdw Potential ++++++++++++++++***** +# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut +C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0 +H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 +C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 +Au C 3.6913278482 13.5655648421 1.0175514400 0.0070964784 -0.0010368264 11.0586486772 1.0635582839 3.7552608806 81.5847131142 1000.0 1.0 +Au H 3.7899616131 4.3065009639 10.6811825156 0.2250887843 -0.1116891520 18.6149213872 0.9833194192 3.3507558896 70.6865381780 1000.0 1.0 +Au Au 3.6671967387 12.8109735143 1.0353581041 0.0000000000 0.0000000000 10.1628585345 1.0642897301 3.7372959779 0.0000000000 1000.0 1.0 +# Symmetric part +C Au 3.6913278482 13.5655648421 1.0175514400 0.0070964784 -0.0010368264 11.0586486772 1.0635582839 3.7552608806 81.5847131142 1000.0 2.0 +H Au 3.7899616131 4.3065009639 10.6811825156 0.2250887843 -0.1116891520 18.6149213872 0.9833194192 3.3507558896 70.6865381780 1000.0 1.5 +H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 diff --git a/potentials/MoS2.ILP b/potentials/MoS2.ILP new file mode 100644 index 0000000000..53d30714d1 --- /dev/null +++ b/potentials/MoS2.ILP @@ -0,0 +1,12 @@ +# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com +# CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021). +# Interlayer Potential (ILP) for bilayer and bulk Molybdenum Disulfide. +# The parameters below are fitted against the HSE + MBD-NL DFT reference data. +# +# --------------- Repulsion Potential ----------------++++++++++++++ Vdw Potential ++++++++++++++++***** +# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut + Mo Mo 5.5794503728 9.3776624643 2.0272224617 144.1517754265 97.9785701736 89.4375967588 2.0590305447 5.1220549022 491850.3161946840 1.0000 4.0 + S S 3.1614021873 8.0932627454 1.9531402037 4.5867641760 118.0654664611 58.8094158385 0.2153665787 4.2996001250 148811.2434089213 1.0000 4.0 + Mo S 3.6271521213 19.9713750996 7.5850312329 76.1019310047 3.3174955929 45.7203284638 0.9474703731 4.4104250318 150597.8577162951 1.0000 4.0 +# symmetric part + S Mo 3.6271521213 19.9713750996 7.5850312329 76.1019310047 3.3174955929 45.7203284638 0.9474703731 4.4104250318 150597.8577162951 1.0000 4.0 diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp index 632bb6ae70..20de6749b1 100644 --- a/src/INTERLAYER/pair_ilp_graphene_hbn.cpp +++ b/src/INTERLAYER/pair_ilp_graphene_hbn.cpp @@ -59,7 +59,8 @@ static const char cite_ilp[] = /* ---------------------------------------------------------------------- */ -PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp) +PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) + : Pair(lmp), variant(ILP_GrhBN) { restartinfo = 0; one_coeff = 1; @@ -87,6 +88,14 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp) dnormal = nullptr; dnormdri = nullptr; + // for ilp/tmd + dnn = nullptr; + vect = nullptr; + pvet = nullptr; + dpvet1 = nullptr; + dpvet2 = nullptr; + dNave = nullptr; + // always compute energy offset offset_flag = 1; @@ -105,6 +114,13 @@ PairILPGrapheneHBN::~PairILPGrapheneHBN() memory->destroy(normal); memory->destroy(dnormal); memory->destroy(dnormdri); + // adds for ilp/tmd + memory->destroy(dnn); + memory->destroy(vect); + memory->destroy(pvet); + memory->destroy(dpvet1); + memory->destroy(dpvet2); + memory->destroy(dNave); if (allocated) { memory->destroy(setflag); @@ -195,7 +211,24 @@ void PairILPGrapheneHBN::read_file(char *filename) // open file on proc 0 if (comm->me == 0) { - PotentialFileReader reader(lmp, filename, "ilp/graphene/hbn", unit_convert_flag); + std::string potential_name; + switch (variant) { + case ILP_GrhBN: + potential_name = "ilp/graphene/hbn"; + break; + + case ILP_TMD: + potential_name = "ilp/tmd"; + break; + + case SAIP_METAL: + potential_name = "saip/metal"; + break; + + default: + error->one(FLERR,"Unknown ILP style variant {}",variant); + } + PotentialFileReader reader(lmp, filename, potential_name, unit_convert_flag); char *line; // transparently convert units for supported conversions @@ -311,9 +344,9 @@ void PairILPGrapheneHBN::read_file(char *filename) void PairILPGrapheneHBN::init_style() { if (force->newton_pair == 0) - error->all(FLERR, "Pair style ilp/graphene/hbn requires newton pair on"); + error->all(FLERR, "Pair style ilp/* requires newton pair on"); if (!atom->molecule_flag) - error->all(FLERR, "Pair style ilp/graphene/hbn requires atom attribute molecule"); + error->all(FLERR, "Pair style ilp/* requires atom attribute molecule"); // need a full neighbor list, including neighbors of ghosts diff --git a/src/INTERLAYER/pair_ilp_graphene_hbn.h b/src/INTERLAYER/pair_ilp_graphene_hbn.h index 151f8d1738..deae47fbee 100644 --- a/src/INTERLAYER/pair_ilp_graphene_hbn.h +++ b/src/INTERLAYER/pair_ilp_graphene_hbn.h @@ -27,23 +27,23 @@ namespace LAMMPS_NS { class PairILPGrapheneHBN : public Pair { public: PairILPGrapheneHBN(class LAMMPS *); - ~PairILPGrapheneHBN() override; + virtual ~PairILPGrapheneHBN(); - void compute(int, int) override; - void settings(int, char **) override; - void coeff(int, char **) override; - double init_one(int, int) override; - void init_style() override; - void ILP_neigh(); - void calc_normal(); - void calc_FRep(int, int); + virtual void compute(int, int); + virtual void settings(int, char **); + void coeff(int, char **); + double init_one(int, int); + void init_style(); void calc_FvdW(int, int); - double single(int, int, int, int, double, double, double, double &) override; + double single(int, int, int, int, double, double, double, double &); static constexpr int NPARAMS_PER_LINE = 13; + enum { ILP_GrhBN, ILP_TMD, SAIP_METAL }; // for telling class variants apart in shared code + protected: int me; + int variant; int maxlocal; // size of numneigh, firstneigh arrays int pgsize; // size of neighbor page int oneatom; // max # of neighbors for one atom @@ -68,6 +68,18 @@ class PairILPGrapheneHBN : public Pair { double ***dnormdri; double ****dnormal; +// adds for ilp/tmd + int Nnei; // max # of nearest neighbors for one atom + double **dnn; + double **vect; + double **pvet; + double ***dpvet1; + double ***dpvet2; + double ***dNave; + + virtual void ILP_neigh(); + virtual void calc_normal(); + virtual void calc_FRep(int, int); void read_file(char *); void allocate(); }; diff --git a/src/INTERLAYER/pair_ilp_tmd.cpp b/src/INTERLAYER/pair_ilp_tmd.cpp new file mode 100644 index 0000000000..df78c8a31e --- /dev/null +++ b/src/INTERLAYER/pair_ilp_tmd.cpp @@ -0,0 +1,877 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, 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: Wengen Ouyang (Wuhan University) + e-mail: w.g.ouyang at gmail dot com + + This is a full version of the potential described in + [Ouyang et al, J. Chem. Theory Comput. 17, 7237 (2021).] +------------------------------------------------------------------------- */ + +#include "pair_ilp_tmd.h" + +#include "atom.h" +#include "citeme.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "interlayer_taper.h" +#include "memory.h" +#include "my_page.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace InterLayer; + +#define MAXLINE 1024 +#define DELTA 4 +#define PGDELTA 1 + +static const char cite_ilp_tmd[] = + "ilp/tmd potential doi/10.1021/acs.jctc.1c00782\n" + "@Article{Ouyang2021\n" + " author = {W. Ouyang, R. Sofer, X. Gao, J. Hermann, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n" + " title = {Anisotropic Interlayer Force Field for Transition Metal Dichalcogenides: The Case of Molybdenum Disulfide},\n" + " journal = {J. Chem. Theory Comput.},\n" + " volume = 17,\n" + " pages = {7237–7245}\n" + " year = 2021,\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairILPTMD::PairILPTMD(LAMMPS *lmp) : PairILPGrapheneHBN(lmp) +{ + variant = ILP_TMD; + + // for TMD, each atom have six neighbors + Nnei = 6; + + if (lmp->citeme) lmp->citeme->add(cite_ilp_tmd); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairILPTMD::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command"); + if (!utils::strmatch(force->pair_style, "^hybrid/overlay")) + error->all(FLERR, "Pair style ilp/tmd must be used as sub-style with hybrid/overlay"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + if (narg == 2) tap_flag = utils::numeric(FLERR, arg[1], false, lmp); +} + +/* ---------------------------------------------------------------------- + Repulsive forces and energy +------------------------------------------------------------------------- */ + +void PairILPTMD::calc_FRep(int eflag, int /* vflag */) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; + double prodnorm1,fkcx,fkcy,fkcz; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; + double rsq,r,Rcut,rhosq1,exp0,exp1,r2inv,r6inv,r8inv,Tap,dTap,Vilp; + double frho1,TSvdw,TSvdw2inv,Erep,fsum,rdsq1; + int *ilist,*jlist,*numneigh,**firstneigh; + int *ILP_neighs_i; + + + evdwl = 0.0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + double dprodnorm1[3] = {0.0, 0.0, 0.0}; + double fp1[3] = {0.0, 0.0, 0.0}; + double fprod1[3] = {0.0, 0.0, 0.0}; + double delki[3] = {0.0, 0.0, 0.0}; + double fk[3] = {0.0, 0.0, 0.0}; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + //calculate exp(-lambda*(r-z0))*[epsilon/2 + f(rho_ij)] + // loop over neighbors of owned atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interation between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + // turn on/off taper function + if (tap_flag) { + Rcut = sqrt(cutsq[itype][jtype]); + Tap = calc_Tap(r,Rcut); + dTap = calc_dTap(r,Rcut); + } else {Tap = 1.0; dTap = 0.0;} + + // Calculate the transverse distance + // note that rho_ij does not equal to rho_ji except when normals are all along z + prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; + rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij + rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 + + // store exponents + exp0 = exp(-p.lambda*(r-p.z0)); + exp1 = exp(-rdsq1); + + frho1 = exp1*p.C; + Erep = 0.5*p.epsilon + frho1; + Vilp = exp0*Erep; + + // derivatives + fpair = p.lambda*exp0/r*Erep; + fpair1 = 2.0*exp0*frho1*p.delta2inv; + fsum = fpair + fpair1; + // derivatives of the product of rij and ni, the result is a vector + dprodnorm1[0] = dnormdri[i][0][0]*delx + dnormdri[i][1][0]*dely + dnormdri[i][2][0]*delz; + dprodnorm1[1] = dnormdri[i][0][1]*delx + dnormdri[i][1][1]*dely + dnormdri[i][2][1]*delz; + dprodnorm1[2] = dnormdri[i][0][2]*delx + dnormdri[i][1][2]*dely + dnormdri[i][2][2]*delz; + fp1[0] = prodnorm1*normal[i][0]*fpair1; + fp1[1] = prodnorm1*normal[i][1]*fpair1; + fp1[2] = prodnorm1*normal[i][2]*fpair1; + fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; + fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; + fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; + + fkcx = (delx*fsum - fp1[0])*Tap - Vilp*dTap*delx/r; + fkcy = (dely*fsum - fp1[1])*Tap - Vilp*dTap*dely/r; + fkcz = (delz*fsum - fp1[2])*Tap - Vilp*dTap*delz/r; + + f[i][0] += fkcx - fprod1[0]*Tap; + f[i][1] += fkcy - fprod1[1]*Tap; + f[i][2] += fkcz - fprod1[2]*Tap; + f[j][0] -= fkcx; + f[j][1] -= fkcy; + f[j][2] -= fkcz; + + // calculate the forces acted on the neighbors of atom i from atom j + ILP_neighs_i = ILP_firstneigh[i]; + for (kk = 0; kk < ILP_numneigh[i]; kk++) { + k = ILP_neighs_i[kk]; + if (k == i) continue; + // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i + dprodnorm1[0] = dnormal[i][0][kk][0]*delx + dnormal[i][1][kk][0]*dely + dnormal[i][2][kk][0]*delz; + dprodnorm1[1] = dnormal[i][0][kk][1]*delx + dnormal[i][1][kk][1]*dely + dnormal[i][2][kk][1]*delz; + dprodnorm1[2] = dnormal[i][0][kk][2]*delx + dnormal[i][1][kk][2]*dely + dnormal[i][2][kk][2]*delz; + fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; + fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; + fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + delki[0] = x[k][0] - x[i][0]; + delki[1] = x[k][1] - x[i][1]; + delki[2] = x[k][2] - x[i][2]; + if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delki[0],delki[1],delki[2]); + } + + if (eflag) pvector[1] += evdwl = Tap*Vilp; + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz); + } + } + } +} + +/* ---------------------------------------------------------------------- + create ILP neighbor list from main neighbor list to calcualte normals +------------------------------------------------------------------------- */ + +void PairILPTMD::ILP_neigh() +{ + int i,j,l,ii,jj,ll,n,allnum,jnum,itype,jtype,ltype,imol,jmol,count; + double xtmp,ytmp,ztmp,delx,dely,delz,deljx,deljy,deljz,rsq,rsqlj; + int *ilist,*jlist,*numneigh,**firstneigh; + int *neighsort; + int neighptr[10],check[10]; + + double **x = atom->x; + int *type = atom->type; + + if (atom->nmax > maxlocal) { + maxlocal = atom->nmax; + memory->destroy(ILP_numneigh); + memory->sfree(ILP_firstneigh); + memory->create(ILP_numneigh,maxlocal,"ILPTMD:numneigh"); + ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPTMD:firstneigh"); + } + + allnum = list->inum + list->gnum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + // store all ILP neighs of owned and ghost atoms + // scan full neighbor list of I + + ipage->reset(); + + for (ii = 0; ii < allnum; ii++) { + i = ilist[ii]; + + //initialize varibles + n = 0; + neighsort = ipage->vget(); + for (ll = 0; ll < 10; ll++){ + neighptr[ll] = -1; + check[ll] = -1; + } + + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = map[type[i]]; + imol = atom->molecule[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = map[type[j]]; + jmol = atom->molecule[j]; + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // check if the atom i is TMD, i.e., Mo/S/W/Se + if(strcmp(elements[itype],"Mo") == 0 || strcmp(elements[itype],"W") == 0 + || strcmp(elements[itype],"S") == 0 || strcmp(elements[itype],"Se") == 0 + || strcmp(elements[itype],"Te") == 0) { + if (rsq != 0 && rsq < cutILPsq[itype][jtype] && imol == jmol && type[i] == type[j]) { + neighptr[n++] = j; + } + } + else {// atom i is C, B, N or H. + if (rsq != 0 && rsq < cutILPsq[itype][jtype] && imol == jmol) { + neighptr[n++] = j; + } + } + } // loop over jj + + // if atom i is Mo/W/S/Se/Te, then sorting the orders of neighbors + if(strcmp(elements[itype],"Mo") == 0 || strcmp(elements[itype],"W") == 0 + || strcmp(elements[itype],"S") == 0 || strcmp(elements[itype],"Se") == 0 + || strcmp(elements[itype],"Te") == 0) { + // initialize neighsort + for (ll = 0; ll < n; ll++){ + neighsort[ll] = neighptr[ll]; + check[ll] = neighptr[ll]; + } + + // select the first neighbor of atomi + if(n == Nnei) { + neighsort[0] = neighptr[0]; + check[0] = -1; + } + else if (n < Nnei && n > 0) { + for (jj = 0; jj < n; jj++) { //identify the first neighbor + j = neighptr[jj]; + jtype = map[type[j]]; + count = 0; + for (ll = 0; ll < n; ll++) { + l = neighptr[ll]; + ltype = map[type[l]]; + if(l == j) continue; + deljx = x[l][0] - x[j][0]; + deljy = x[l][1] - x[j][1]; + deljz = x[l][2] - x[j][2]; + rsqlj = deljx*deljx + deljy*deljy + deljz*deljz; + if(rsqlj != 0 && rsqlj < cutILPsq[ltype][jtype]) { + count++; + } + } + if(count == 1) { + neighsort[0] = neighptr[jj]; + check[jj] = -1; + break; + } + } // end of idenfying the first neighbor + } + else if (n > Nnei) { + fprintf (screen,"Molecule ID = %d\n",imol); + fprintf (screen,"Atom Type = %d\n",type[i]); + fprintf (screen,"Neinum = %d\n",n); + error->one(FLERR,"There are too many neighbors for TMD atoms, please check your configuration"); + } + + // sort the order of neighbors of atomi + for (jj = 0; jj < n; jj++) { + j = neighsort[jj]; + jtype = map[type[j]]; + ll = 0; + while(ll < n) { + l = neighptr[ll]; + if(check[ll] == -1) {ll++; continue;} + ltype = map[type[l]]; + deljx = x[l][0] - x[j][0]; + deljy = x[l][1] - x[j][1]; + deljz = x[l][2] - x[j][2]; + rsqlj = deljx*deljx + deljy*deljy + deljz*deljz; + if(rsqlj != 0 && rsqlj < cutILPsq[ltype][jtype]) { + neighsort[jj+1] = l; + check[ll] = -1; + break; + } + ll++; + } + } // end of sorting the order of neighbors + } + else {// for B/N/C/H atoms + if (n > 3) error->one(FLERR,"There are too many neighbors for B/N/C/H atoms, please check your configuration"); + for (ll = 0; ll < n; ll++) { + neighsort[ll] = neighptr[ll]; + } + } + + ILP_firstneigh[i] = neighsort; + ILP_numneigh[i] = n; + + ipage->vgot(n); + if (ipage->status()) + error->one(FLERR,"Neighbor list overflow, boost neigh_modify one"); + } +} + +/* ---------------------------------------------------------------------- + Calculate the normals for each atom +------------------------------------------------------------------------- */ +void PairILPTMD::calc_normal() +{ + int i,j,ii,jj,inum,jnum; + int cont,id,ip,m,k,itype; + double nn,xtp,ytp,ztp,delx,dely,delz,nn2; + int *ilist,*jlist; + double Nave[3],dni[3],dpvdri[3][3]; + + double **x = atom->x; + int *type = atom->type; + + memory->destroy(dnn); + memory->destroy(vect); + memory->destroy(pvet); + memory->destroy(dpvet1); + memory->destroy(dpvet2); + memory->destroy(dNave); + memory->create(dnn,Nnei,3,"ILPTMD:dnn"); + memory->create(vect,Nnei,3,"ILPTMD:vect"); + memory->create(pvet,Nnei,3,"ILPTMD:pvet"); + memory->create(dpvet1,Nnei,3,3,"ILPTMD:dpvet1"); + memory->create(dpvet2,Nnei,3,3,"ILPTMD:dpvet2"); + memory->create(dNave,3,Nnei,3,"ILPTMD:dNave"); + + // grow normal array if necessary + + if (atom->nmax > nmax) { + memory->destroy(normal); + memory->destroy(dnormal); + memory->destroy(dnormdri); + nmax = atom->nmax; + memory->create(normal,nmax,3,"ILPTMD:normal"); + memory->create(dnormdri,nmax,3,3,"ILPTMD:dnormdri"); + memory->create(dnormal,nmax,3,Nnei,3,"ILPTMD:dnormal"); + } + + inum = list->inum; + ilist = list->ilist; + //Calculate normals + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = map[type[i]]; + xtp = x[i][0]; + ytp = x[i][1]; + ztp = x[i][2]; + + // Initialize the arrays + for (id = 0; id < 3; id++){ + Nave[id] = 0.0; + dni[id] = 0.0; + normal[i][id] = 0.0; + for (ip = 0; ip < 3; ip++){ + dpvdri[ip][id] = 0.0; + dnormdri[i][ip][id] = 0.0; + for (m = 0; m < Nnei; m++){ + dnn[m][id] = 0.0; + vect[m][id] = 0.0; + pvet[m][id] = 0.0; + dpvet1[m][ip][id] = 0.0; + dpvet2[m][ip][id] = 0.0; + dNave[id][m][ip] = 0.0; + dnormal[i][id][m][ip] = 0.0; + } + } + } + + cont = 0; + jlist = ILP_firstneigh[i]; + jnum = ILP_numneigh[i]; + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + + delx = x[j][0] - xtp; + dely = x[j][1] - ytp; + delz = x[j][2] - ztp; + vect[cont][0] = delx; + vect[cont][1] = dely; + vect[cont][2] = delz; + cont++; + } + +//############################ For the dangling atoms ############################ + if (cont <= 1) { + normal[i][0] = 0.0; + normal[i][1] = 0.0; + normal[i][2] = 1.0; + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[i][id][ip] = 0.0; + for (m = 0; m < Nnei; m++){ + dnormal[i][id][m][ip] = 0.0; + } + } + } + } +//############################ For the edge atoms of TMD ################################ + else if (cont > 1 && cont < Nnei) { + if(strcmp(elements[itype],"Mo") == 0|| strcmp(elements[itype],"W") == 0 || strcmp(elements[itype],"S") == 0|| strcmp(elements[itype],"Se") == 0) { + // derivatives of Ni[l] respect to the cont neighbors + for (k = 0; k < cont-1; k++){ + for (ip = 0; ip < 3; ip++){ + pvet[k][ip] = vect[k][modulo(ip+1,3)]*vect[k+1][modulo(ip+2,3)] - vect[k][modulo(ip+2,3)]*vect[k+1][modulo(ip+1,3)]; + } + // dpvet1[k][l][ip]: the derivatve of the k (=0,...cont-1)th Nik respect to the ip component of atom l + // derivatives respect to atom l + // dNik,x/drl + dpvet1[k][0][0] = 0.0; + dpvet1[k][0][1] = vect[modulo(k+1,Nnei)][2]; + dpvet1[k][0][2] = -vect[modulo(k+1,Nnei)][1]; + // dNik,y/drl + dpvet1[k][1][0] = -vect[modulo(k+1,Nnei)][2]; + dpvet1[k][1][1] = 0.0; + dpvet1[k][1][2] = vect[modulo(k+1,Nnei)][0]; + // dNik,z/drl + dpvet1[k][2][0] = vect[modulo(k+1,Nnei)][1]; + dpvet1[k][2][1] = -vect[modulo(k+1,Nnei)][0]; + dpvet1[k][2][2] = 0.0; + + // dpvet2[k][l][ip]: the derivatve of the k (=0,...cont-1)th Nik respect to the ip component of atom l+1 + // derivatives respect to atom l+1 + // dNik,x/drl+1 + dpvet2[k][0][0] = 0.0; + dpvet2[k][0][1] = -vect[modulo(k,Nnei)][2]; + dpvet2[k][0][2] = vect[modulo(k,Nnei)][1]; + // dNik,y/drl+1 + dpvet2[k][1][0] = vect[modulo(k,Nnei)][2]; + dpvet2[k][1][1] = 0.0; + dpvet2[k][1][2] = -vect[modulo(k,Nnei)][0]; + // dNik,z/drl+1 + dpvet2[k][2][0] = -vect[modulo(k,Nnei)][1]; + dpvet2[k][2][1] = vect[modulo(k,Nnei)][0]; + dpvet2[k][2][2] = 0.0; + } + + // average the normal vectors by using the Nnei neighboring planes + for (ip = 0; ip < 3; ip++){ + Nave[ip] = 0.0; + for (k = 0; k < cont-1; k++){ + Nave[ip] += pvet[k][ip]; + } + Nave[ip] /= (cont - 1); + } + // the magnitude of the normal vector + nn2 = Nave[0]*Nave[0] + Nave[1]*Nave[1] + Nave[2]*Nave[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = Nave[0]/nn; + normal[i][1] = Nave[1]/nn; + normal[i][2] = Nave[2]/nn; + + // derivatives of non-normalized normal vector, dNave:3xcontx3 array + // dNave[id][m][ip]: the derivatve of the id component of Nave respect to the ip component of atom m + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < cont; m++){ + if(m == 0) { + dNave[id][m][ip] = dpvet1[m][id][ip]/(cont-1); + } + else if(m == cont - 1) { + dNave[id][m][ip] = dpvet2[m-1][id][ip]/(cont-1); + } + else { // sum of the derivatives of the mth and (m-1)th normal vector respect to the atom m + dNave[id][m][ip] = (dpvet1[m][id][ip] + dpvet2[m-1][id][ip])/(cont-1); + } + } + } + } + // derivatives of nn, dnn:contx3 vector + // dnn[m][id]: the derivative of nn respect to r[m][id], m=0,...Nnei-1; id=0,1,2 + // r[m][id]: the id's component of atom m + for (m = 0; m < cont; m++){ + for (id = 0; id < 3; id++){ + dnn[m][id] = (Nave[0]*dNave[0][m][id] + Nave[1]*dNave[1][m][id] + Nave[2]*dNave[2][m][id])/nn; + } + } + // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2. + // for atom m, which is a neighbor atom of atom i, m = 0,...,Nnei-1 + for (m = 0; m < cont; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[i][id][m][ip] = dNave[id][m][ip]/nn - Nave[id]*dnn[m][ip]/nn2; + } + } + } + // Calculte dNave/dri, defined as dpvdri + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpvdri[id][ip] = 0.0; + for (k = 0; k < cont; k++){ + dpvdri[id][ip] -= dNave[id][k][ip]; + } + } + } + + // derivatives of nn, dnn:3x1 vector + dni[0] = (Nave[0]*dpvdri[0][0] + Nave[1]*dpvdri[1][0] + Nave[2]*dpvdri[2][0])/nn; + dni[1] = (Nave[0]*dpvdri[0][1] + Nave[1]*dpvdri[1][1] + Nave[2]*dpvdri[2][1])/nn; + dni[2] = (Nave[0]*dpvdri[0][2] + Nave[1]*dpvdri[1][2] + Nave[2]*dpvdri[2][2])/nn; + // derivatives of unit vector ni respect to ri, the result is 3x3 matrix + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[i][id][ip] = dpvdri[id][ip]/nn - Nave[id]*dni[ip]/nn2; + } + } + } // for TMD +//############################ For the edge & bulk atoms of GrhBN ################################ + else { + if(cont == 2) { + for (ip = 0; ip < 3; ip++){ + pvet[0][ip] = vect[0][modulo(ip+1,3)]*vect[1][modulo(ip+2,3)] - vect[0][modulo(ip+2,3)]*vect[1][modulo(ip+1,3)]; + } + // dpvet1[k][l][ip]: the derivatve of the k (=0,...cont-1)th Nik respect to the ip component of atom l + // derivatives respect to atom l + // dNik,x/drl + dpvet1[0][0][0] = 0.0; + dpvet1[0][0][1] = vect[1][2]; + dpvet1[0][0][2] = -vect[1][1]; + // dNi0,y/drl + dpvet1[0][1][0] = -vect[1][2]; + dpvet1[0][1][1] = 0.0; + dpvet1[0][1][2] = vect[1][0]; + // dNi0,z/drl + dpvet1[0][2][0] = vect[1][1]; + dpvet1[0][2][1] = -vect[1][0]; + dpvet1[0][2][2] = 0.0; + + // dpvet2[0][l][ip]: the derivatve of the 0 (=0,...cont-1)th Ni0 respect to the ip component of atom l+1 + // derivatives respect to atom l+1 + // dNi0,x/drl+1 + dpvet2[0][0][0] = 0.0; + dpvet2[0][0][1] = -vect[0][2]; + dpvet2[0][0][2] = vect[0][1]; + // dNi0,y/drl+1 + dpvet2[0][1][0] = vect[0][2]; + dpvet2[0][1][1] = 0.0; + dpvet2[0][1][2] = -vect[0][0]; + // dNi0,z/drl+1 + dpvet2[0][2][0] = -vect[0][1]; + dpvet2[0][2][1] = vect[0][0]; + dpvet2[0][2][2] = 0.0; + + for (ip = 0; ip < 3; ip++){ + Nave[ip] += pvet[0][ip]; + } + // the magnitude of the normal vector + nn2 = Nave[0]*Nave[0] + Nave[1]*Nave[1] + Nave[2]*Nave[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = Nave[0]/nn; + normal[i][1] = Nave[1]/nn; + normal[i][2] = Nave[2]/nn; + + // derivatives of non-normalized normal vector, dNave:3xcontx3 array + // dNave[id][m][ip]: the derivatve of the id component of Nave respect to the ip component of atom m + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < cont; m++){ + if(m == 0) { + dNave[id][m][ip] = dpvet1[m][id][ip]/(cont-1); + } + else if(m == cont - 1) { + dNave[id][m][ip] = dpvet2[m-1][id][ip]/(cont-1); + } + else { // sum of the derivatives of the mth and (m-1)th normal vector respect to the atom m + dNave[id][m][ip] = (dpvet1[m][id][ip] + dpvet2[m-1][id][ip])/(cont-1); + } + } + } + } + // derivatives of nn, dnn:contx3 vector + // dnn[m][id]: the derivative of nn respect to r[m][id], m=0,...Nnei-1; id=0,1,2 + // r[m][id]: the id's component of atom m + for (m = 0; m < cont; m++){ + for (id = 0; id < 3; id++){ + dnn[m][id] = (Nave[0]*dNave[0][m][id] + Nave[1]*dNave[1][m][id] + Nave[2]*dNave[2][m][id])/nn; + } + } + // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2. + // for atom m, which is a neighbor atom of atom i, m = 0,...,Nnei-1 + for (m = 0; m < cont; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[i][id][m][ip] = dNave[id][m][ip]/nn - Nave[id]*dnn[m][ip]/nn2; + } + } + } + // Calculte dNave/dri, defined as dpvdri + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dpvdri[id][ip] = 0.0; + for (k = 0; k < cont; k++){ + dpvdri[id][ip] -= dNave[id][k][ip]; + } + } + } + // derivatives of nn, dnn:3x1 vector + dni[0] = (Nave[0]*dpvdri[0][0] + Nave[1]*dpvdri[1][0] + Nave[2]*dpvdri[2][0])/nn; + dni[1] = (Nave[0]*dpvdri[0][1] + Nave[1]*dpvdri[1][1] + Nave[2]*dpvdri[2][1])/nn; + dni[2] = (Nave[0]*dpvdri[0][2] + Nave[1]*dpvdri[1][2] + Nave[2]*dpvdri[2][2])/nn; + // derivatives of unit vector ni respect to ri, the result is 3x3 matrix + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[i][id][ip] = dpvdri[id][ip]/nn - Nave[id]*dni[ip]/nn2; + } + } + } // end of cont == 2 + else if(cont == 3) { + // derivatives of Ni[l] respect to the 3 neighbors + for (k = 0; k < 3; k++){ + for (ip = 0; ip < 3; ip++){ + pvet[k][ip] = vect[modulo(k,3)][modulo(ip+1,3)]*vect[modulo(k+1,3)][modulo(ip+2,3)] \ + -vect[modulo(k,3)][modulo(ip+2,3)]*vect[modulo(k+1,3)][modulo(ip+1,3)]; + } + // dpvet1[k][l][ip]: the derivatve of the k (=0,...cont-1)th Nik respect to the ip component of atom l + // derivatives respect to atom l + // dNik,x/drl + dpvet1[k][0][0] = 0.0; + dpvet1[k][0][1] = vect[modulo(k+1,3)][2]; + dpvet1[k][0][2] = -vect[modulo(k+1,3)][1]; + // dNik,y/drl + dpvet1[k][1][0] = -vect[modulo(k+1,3)][2]; + dpvet1[k][1][1] = 0.0; + dpvet1[k][1][2] = vect[modulo(k+1,3)][0]; + // dNik,z/drl + dpvet1[k][2][0] = vect[modulo(k+1,3)][1]; + dpvet1[k][2][1] = -vect[modulo(k+1,3)][0]; + dpvet1[k][2][2] = 0.0; + + // dpvet2[k][l][ip]: the derivatve of the k (=0,...cont-1)th Nik respect to the ip component of atom l+1 + // derivatives respect to atom l+1 + // dNik,x/drl+1 + dpvet2[k][0][0] = 0.0; + dpvet2[k][0][1] = -vect[modulo(k,3)][2]; + dpvet2[k][0][2] = vect[modulo(k,3)][1]; + // dNik,y/drl+1 + dpvet2[k][1][0] = vect[modulo(k,3)][2]; + dpvet2[k][1][1] = 0.0; + dpvet2[k][1][2] = -vect[modulo(k,3)][0]; + // dNik,z/drl+1 + dpvet2[k][2][0] = -vect[modulo(k,3)][1]; + dpvet2[k][2][1] = vect[modulo(k,3)][0]; + dpvet2[k][2][2] = 0.0; + } + + // average the normal vectors by using the 3 neighboring planes + for (ip = 0; ip < 3; ip++){ + Nave[ip] = 0.0; + for (k = 0; k < 3; k++){ + Nave[ip] += pvet[k][ip]; + } + Nave[ip] /= 3; + } + // the magnitude of the normal vector + nn2 = Nave[0]*Nave[0] + Nave[1]*Nave[1] + Nave[2]*Nave[2]; + nn = sqrt(nn2); + if (nn == 0) error->one(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = Nave[0]/nn; + normal[i][1] = Nave[1]/nn; + normal[i][2] = Nave[2]/nn; + + // for the central atoms, dnormdri is always zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[i][id][ip] = 0.0; + } + } + + // derivatives of non-normalized normal vector, dNave:3x3x3 array + // dNave[id][m][ip]: the derivatve of the id component of Nave respect to the ip component of atom m + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < 3; m++){ // sum of the derivatives of the mth and (m-1)th normal vector respect to the atom m + dNave[id][m][ip] = (dpvet1[modulo(m,3)][id][ip] + dpvet2[modulo(m-1,3)][id][ip])/3; + } + } + } + // derivatives of nn, dnn:3x3 vector + // dnn[m][id]: the derivative of nn respect to r[m][id], m=0,...3-1; id=0,1,2 + // r[m][id]: the id's component of atom m + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + dnn[m][id] = (Nave[0]*dNave[0][m][id] + Nave[1]*dNave[1][m][id] + Nave[2]*dNave[2][m][id])/nn; + } + } + // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2. + // for atom m, which is a neighbor atom of atom i, m = 0,...,3-1 + for (m = 0; m < 3; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[i][id][m][ip] = dNave[id][m][ip]/nn - Nave[id]*dnn[m][ip]/nn2; + } + } + } + } // end of cont == 3 + else error->one(FLERR,"There are too many neighbors for calculating normals of B/N/C/H atoms"); + } // for B/N/C/H + } // end of if(contone(FLERR,"The magnitude of the normal vector is zero"); + // the unit normal vector + normal[i][0] = Nave[0]/nn; + normal[i][1] = Nave[1]/nn; + normal[i][2] = Nave[2]/nn; + + // for the central atoms, dnormdri is always zero + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormdri[i][id][ip] = 0.0; + } + } + + // derivatives of non-normalized normal vector, dNave:3xNneix3 array + // dNave[id][m][ip]: the derivatve of the id component of Nave respect to the ip component of atom m + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + for (m = 0; m < Nnei; m++){ // sum of the derivatives of the mth and (m-1)th normal vector respect to the atom m + dNave[id][m][ip] = (dpvet1[modulo(m,Nnei)][id][ip] + dpvet2[modulo(m-1,Nnei)][id][ip])/Nnei; + } + } + } + // derivatives of nn, dnn:Nneix3 vector + // dnn[m][id]: the derivative of nn respect to r[m][id], m=0,...Nnei-1; id=0,1,2 + // r[m][id]: the id's component of atom m + for (m = 0; m < Nnei; m++){ + for (id = 0; id < 3; id++){ + dnn[m][id] = (Nave[0]*dNave[0][m][id] + Nave[1]*dNave[1][m][id] + Nave[2]*dNave[2][m][id])/nn; + } + } + // dnormal[i][id][m][ip]: the derivative of normal[i][id] respect to r[m][ip], id,ip=0,1,2. + // for atom m, which is a neighbor atom of atom i, m = 0,...,Nnei-1 + for (m = 0; m < Nnei; m++){ + for (id = 0; id < 3; id++){ + for (ip = 0; ip < 3; ip++){ + dnormal[i][id][m][ip] = dNave[id][m][ip]/nn - Nave[id]*dnn[m][ip]/nn2; + } + } + } + } + else { + error->one(FLERR,"There are too many neighbors for calculating normals of TMD atoms"); + } // end of four cases of cont + } // end of i loop +} diff --git a/src/INTERLAYER/pair_ilp_tmd.h b/src/INTERLAYER/pair_ilp_tmd.h new file mode 100644 index 0000000000..ac8d86a253 --- /dev/null +++ b/src/INTERLAYER/pair_ilp_tmd.h @@ -0,0 +1,71 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, 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 +// clang-format off +PairStyle(ilp/tmd,PairILPTMD); +// clang-format on +#else + +#ifndef LMP_PAIR_ILP_TMD_H +#define LMP_PAIR_ILP_TMD_H + +#include "pair_ilp_graphene_hbn.h" + +namespace LAMMPS_NS { + +class PairILPTMD : public PairILPGrapheneHBN { + public: + PairILPTMD(class LAMMPS *); + + protected: + void settings(int, char **); + void ILP_neigh(); + void calc_normal(); + void calc_FRep(int, int); + + /**************************************************************/ + /* modulo operation with cycling around range */ + + inline int modulo(int k, int range) + { + if (k < 0) k += range; + return k % range; + } + /**************************************************************/ + +}; + +} // namespace LAMMPS_NS + +#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: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/ diff --git a/src/INTERLAYER/pair_saip_metal.cpp b/src/INTERLAYER/pair_saip_metal.cpp new file mode 100644 index 0000000000..02a5c9f323 --- /dev/null +++ b/src/INTERLAYER/pair_saip_metal.cpp @@ -0,0 +1,233 @@ +/* ---------------------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, 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: Wengen Ouyang (Wuhan University) + e-mail: w.g.ouyang at gmail dot com + + This is a full version of the potential described in + [Ouyang et al, J. Chem. Theory Comput. 17, 7215-7223 (2021)] +------------------------------------------------------------------------- */ + +#include "pair_saip_metal.h" + +#include "atom.h" +#include "citeme.h" +#include "error.h" +#include "force.h" +#include "interlayer_taper.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "neighbor.h" + +#include +#include + +using namespace LAMMPS_NS; +using namespace InterLayer; + +#define MAXLINE 1024 +#define DELTA 4 +#define PGDELTA 1 + +static const char cite_saip[] = + "saip/metal potential doi.org/10.1021/acs.jctc.1c00622\n" + "@Article{Ouyang2021\n" + " author = {W. Ouyang, O. Hod, and R. Guerra},\n" + " title = {Registry-Dependent Potential for Interfaces of Gold with Graphitic Systems},\n" + " journal = {J. Chem. Theory Comput.},\n" + " volume = 17,\n" + " pages = {7215-7223}\n" + " year = 2021,\n" + "}\n\n"; + +/* ---------------------------------------------------------------------- */ + +PairSAIPMETAL::PairSAIPMETAL(LAMMPS *lmp) : PairILPGrapheneHBN(lmp) { + variant = SAIP_METAL; + if (lmp->citeme) lmp->citeme->add(cite_saip); +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairSAIPMETAL::settings(int narg, char **arg) +{ + if (narg < 1 || narg > 2) error->all(FLERR, "Illegal pair_style command"); + if (!utils::strmatch(force->pair_style, "^hybrid/overlay")) + error->all(FLERR, "Pair style saip/metal must be used as sub-style with hybrid/overlay"); + + cut_global = utils::numeric(FLERR, arg[0], false, lmp); + if (narg == 2) tap_flag = utils::numeric(FLERR, arg[1], false, lmp); +} + + +/* ---------------------------------------------------------------------- + Repulsive forces and energy +------------------------------------------------------------------------- */ + +void PairSAIPMETAL::calc_FRep(int eflag, int /* vflag */) +{ + int i,j,ii,jj,inum,jnum,itype,jtype,k,kk; + double prodnorm1,fkcx,fkcy,fkcz,filp; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair,fpair1; + double rsq,r,Rcut,rhosq1,exp0,exp1,Tap,dTap,Vilp; + double frho1,Erep,fsum,rdsq1; + int *ilist,*jlist,*numneigh,**firstneigh; + int *ILP_neighs_i; + + evdwl = 0.0; + + double **x = atom->x; + double **f = atom->f; + int *type = atom->type; + int nlocal = atom->nlocal; + int newton_pair = force->newton_pair; + double dprodnorm1[3] = {0.0, 0.0, 0.0}; + double fp1[3] = {0.0, 0.0, 0.0}; + double fprod1[3] = {0.0, 0.0, 0.0}; + double delki[3] = {0.0, 0.0, 0.0}; + double fk[3] = {0.0, 0.0, 0.0}; + + inum = list->inum; + ilist = list->ilist; + numneigh = list->numneigh; + firstneigh = list->firstneigh; + + //calculate exp(-lambda*(r-z0))*[epsilon/2 + f(rho_ij)] + // loop over neighbors of owned atoms + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // only include the interaction between different layers + if (rsq < cutsq[itype][jtype] && atom->molecule[i] != atom->molecule[j]) { + + int iparam_ij = elem2param[map[itype]][map[jtype]]; + Param& p = params[iparam_ij]; + + r = sqrt(rsq); + // turn on/off taper function + if (tap_flag) { + Rcut = sqrt(cutsq[itype][jtype]); + Tap = calc_Tap(r,Rcut); + dTap = calc_dTap(r,Rcut); + } else {Tap = 1.0; dTap = 0.0;} + // for atoms in bulk materials + if (strcmp(elements[map[itype]],"C") != 0 && strcmp(elements[map[itype]],"H") != 0 && + strcmp(elements[map[itype]],"B") != 0 && strcmp(elements[map[itype]],"N") != 0) { + // Set ni along rij + exp0 = exp(-p.lambda*(r-p.z0)); + frho1 = 1.0*p.C; + Erep = 0.5*p.epsilon + frho1; + Vilp = exp0*Erep; + // derivatives + fpair = p.lambda*exp0/r*Erep; + filp = fpair*Tap - Vilp*dTap/r; + fkcx = delx*filp; + fkcy = dely*filp; + fkcz = delz*filp; + + f[i][0] += fkcx; + f[i][1] += fkcy; + f[i][2] += fkcz; + f[j][0] -= fkcx; + f[j][1] -= fkcy; + f[j][2] -= fkcz; + + if (eflag) pvector[1] += evdwl = Tap*Vilp; + if (evflag) ev_tally(i,j,nlocal,newton_pair,evdwl,0.0,filp,delx,dely,delz); + } + else { // for atoms in 2D materials + // Calculate the transverse distance + prodnorm1 = normal[i][0]*delx + normal[i][1]*dely + normal[i][2]*delz; + rhosq1 = rsq - prodnorm1*prodnorm1; // rho_ij + rdsq1 = rhosq1*p.delta2inv; // (rho_ij/delta)^2 + + // store exponents + exp0 = exp(-p.lambda*(r-p.z0)); + exp1 = exp(-rdsq1); + + frho1 = exp1*p.C; + Erep = 0.5*p.epsilon + frho1; + Vilp = exp0*Erep; + + // derivatives + fpair = p.lambda*exp0/r*Erep; + fpair1 = 2.0*exp0*frho1*p.delta2inv; + fsum = fpair + fpair1; + // derivatives of the product of rij and ni, the result is a vector + dprodnorm1[0] = dnormdri[0][0][i]*delx + dnormdri[1][0][i]*dely + dnormdri[2][0][i]*delz; + dprodnorm1[1] = dnormdri[0][1][i]*delx + dnormdri[1][1][i]*dely + dnormdri[2][1][i]*delz; + dprodnorm1[2] = dnormdri[0][2][i]*delx + dnormdri[1][2][i]*dely + dnormdri[2][2][i]*delz; + fp1[0] = prodnorm1*normal[i][0]*fpair1; + fp1[1] = prodnorm1*normal[i][1]*fpair1; + fp1[2] = prodnorm1*normal[i][2]*fpair1; + fprod1[0] = prodnorm1*dprodnorm1[0]*fpair1; + fprod1[1] = prodnorm1*dprodnorm1[1]*fpair1; + fprod1[2] = prodnorm1*dprodnorm1[2]*fpair1; + + fkcx = (delx*fsum - fp1[0])*Tap - Vilp*dTap*delx/r; + fkcy = (dely*fsum - fp1[1])*Tap - Vilp*dTap*dely/r; + fkcz = (delz*fsum - fp1[2])*Tap - Vilp*dTap*delz/r; + + f[i][0] += fkcx - fprod1[0]*Tap; + f[i][1] += fkcy - fprod1[1]*Tap; + f[i][2] += fkcz - fprod1[2]*Tap; + f[j][0] -= fkcx; + f[j][1] -= fkcy; + f[j][2] -= fkcz; + + // calculate the forces acted on the neighbors of atom i from atom j + ILP_neighs_i = ILP_firstneigh[i]; + for (kk = 0; kk < ILP_numneigh[i]; kk++) { + k = ILP_neighs_i[kk]; + if (k == i) continue; + // derivatives of the product of rij and ni respect to rk, k=0,1,2, where atom k is the neighbors of atom i + dprodnorm1[0] = dnormal[0][0][kk][i]*delx + dnormal[1][0][kk][i]*dely + dnormal[2][0][kk][i]*delz; + dprodnorm1[1] = dnormal[0][1][kk][i]*delx + dnormal[1][1][kk][i]*dely + dnormal[2][1][kk][i]*delz; + dprodnorm1[2] = dnormal[0][2][kk][i]*delx + dnormal[1][2][kk][i]*dely + dnormal[2][2][kk][i]*delz; + fk[0] = (-prodnorm1*dprodnorm1[0]*fpair1)*Tap; + fk[1] = (-prodnorm1*dprodnorm1[1]*fpair1)*Tap; + fk[2] = (-prodnorm1*dprodnorm1[2]*fpair1)*Tap; + f[k][0] += fk[0]; + f[k][1] += fk[1]; + f[k][2] += fk[2]; + delki[0] = x[k][0] - x[i][0]; + delki[1] = x[k][1] - x[i][1]; + delki[2] = x[k][2] - x[i][2]; + if (evflag) ev_tally_xyz(k,j,nlocal,newton_pair,0.0,0.0,fk[0],fk[1],fk[2],delki[0],delki[1],delki[2]); + } + + if (eflag) pvector[1] += evdwl = Tap*Vilp; + if (evflag) ev_tally_xyz(i,j,nlocal,newton_pair,evdwl,0.0,fkcx,fkcy,fkcz,delx,dely,delz); + } // end of speration atoms for bulk materials + } // end of rsq < cutoff + } // loop over jj + } // loop over ii +} diff --git a/src/INTERLAYER/pair_saip_metal.h b/src/INTERLAYER/pair_saip_metal.h new file mode 100644 index 0000000000..0a1587eb4b --- /dev/null +++ b/src/INTERLAYER/pair_saip_metal.h @@ -0,0 +1,58 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + https://www.lammps.org/, 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 +// clang-format off +PairStyle(saip/metal,PairSAIPMETAL); +// clang-format on +#else + +#ifndef LMP_PAIR_SAIP_METAL_H +#define LMP_PAIR_SAIP_METAL_H + +#include "pair_ilp_graphene_hbn.h" + +namespace LAMMPS_NS { + +class PairSAIPMETAL : public PairILPGrapheneHBN { + public: + PairSAIPMETAL(class LAMMPS *); + + protected: + void settings(int, char **); + void calc_FRep(int, int); +}; + +} // namespace LAMMPS_NS + +#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: All pair coeffs are not set + +All pair coefficients must be set in the data file or by the +pair_coeff command before running a simulation. + +*/