diff --git a/doc/src/pair_tersoff.rst b/doc/src/pair_tersoff.rst index d9e5d60cd9..cd71fb9d9c 100644 --- a/doc/src/pair_tersoff.rst +++ b/doc/src/pair_tersoff.rst @@ -1,5 +1,6 @@ .. index:: pair_style tersoff .. index:: pair_style tersoff/table +.. index:: pair_style tersoff/shift .. index:: pair_style tersoff/gpu .. index:: pair_style tersoff/intel .. index:: pair_style tersoff/kk @@ -16,14 +17,19 @@ pair_style tersoff/table command Accelerator Variants: *tersoff/table/omp* + +pair_style tersoff/shift command +================================ + Syntax """""" .. code-block:: LAMMPS - pair_style style + pair_style style delta -* style = *tersoff* or *tersoff/table* or *tersoff/gpu* or *tersoff/omp* or *tersoff/table/omp* +* style = *tersoff* or *tersoff/table* or *tersoff/shift* or *tersoff/gpu* or *tersoff/omp* or *tersoff/table/omp* +* delta = the shift applied to the equilibrium bond length of the tersoff potential (for tersoff/shift only). Examples """""""" @@ -37,6 +43,9 @@ Examples pair_style tersoff/table pair_coeff * * SiCGe.tersoff Si(D) + pair_style tersoff/shift 0.05 + pair_coeff * * Si.tersoff Si + Description """"""""""" @@ -71,6 +80,37 @@ between adjacent table entries. The table length is chosen to be accurate within 10\^-6 with respect to the *tersoff* style energy. The *tersoff/table* should give better performance in terms of speed. +The *tersoff/shift* style computes the energy E of a system of atoms, whose formula +is the same as the Tersoff potential. The only modification is that the original +equilibrium bond length (:math: `r_0`) of the system is shifted to :math:`r_0-\delta`. + +.. note:: + + The sign of :math:`\delta` determines whether the resulting equilibrium bond length will be elongated + or shrinked relative to the original value. Specifically, values of :math:`\delta < 0` will result in + elongation of the bond length, while values of :math:`\delta > 0` will result in shrinking of the bond length. + +This *tersoff/shift* style is designed for simulations of closely matched van der Waals heterostructures. +For instance, let's consider the case of a system with few-layers graphene atop a thick hexagonal boron nitride (h-BN) +substrate simulated using periodic boundary conditions. The experimental lattice mismatch of ~1.8% between graphene +and h-BN is not well captured by the equilibrium lattice constants of available potentials, thus a small in-plane strain +will be introduced in the system when building a periodic supercell.To minimize the effect of strain on +simulation results, the *tersoff/shift* style is proposed that allows adjusting the equilibrium bond length +of one of the two materials (e.g., h-BN). Validitation, benchmark tests and applications of the *tersoff/shift* style +can be found in :ref:`(Mandelli_1) ` and :ref:`(Ouyang_1) `. + +For the specific case discussed above, the force field can be defined as + +.. code-block:: LAMMPS + + pair_style hybrid/overlay rebo tersoff/shift -4.07e-3 ilp/graphene/hbn 16.0 coul/shield 16.0 + pair_coeff * * rebo CH.rebo NULL NULL C + pair_coeff * * tersoff/shift BNC.tersoff B N NULL + pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C + pair_coeff 1 1 coul/shield 0.70 + pair_coeff 1 2 coul/shield 0.695 + pair_coeff 2 2 coul/shield 0.69 + Only a single pair_coeff command is used with the *tersoff* style which specifies a Tersoff potential file with parameters for all needed elements. These are mapped to LAMMPS atom types by specifying @@ -277,3 +317,11 @@ Condens. Matter, 15, 5649(2003). .. _Tersoff_21: **(Tersoff_2)** J. Tersoff, Phys Rev B, 39, 5566 (1989); errata (PRB 41, 3248) + +.. _Mandelli1: + +**(Mandelli_1)** D. Mandelli, W. Ouyang, M. Urbakh, and O. Hod, ACS Nano 13(7), 7603-7609 (2019). + +.. _Ouyang5: + +**(Ouyang_1)** W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). diff --git a/doc/src/pair_tersoff_shift.rst b/doc/src/pair_tersoff_shift.rst deleted file mode 100644 index 19bceaf86f..0000000000 --- a/doc/src/pair_tersoff_shift.rst +++ /dev/null @@ -1,116 +0,0 @@ -.. index:: pair_style tersoff/shift - -Syntax -"""""" - -.. code-block:: LAMMPS - - pair_style tersoff/shift delta - -* delta = the shift applied to the equilibrium bond length of the tersoff potential. - -Examples -"""""""" - -.. code-block:: LAMMPS - - pair_style tersoff/shift delta - pair_coeff * * Si.tersoff Si - pair_coeff * * BNC.tersoff B N - -Description -""""""""""" - -The *tersoff/shift* style computes the energy E of a system of atoms, whose formula -is the same as a 3-body Tersoff potential :ref:`(Tersoff_1) `. The only -modification is that the original equilibrium bond length (:math: `r_0`) of the -system is shifted to :math:`r_0-\delta`. - -.. note:: - - The sign of :math:`\delta` determines whether the resulting equilibrium bond length will be elongated - or shrinked relative to the original value. Specifically, values of :math:`\delta < 0` will result in - elongation of the bond length, while values of :math:`\delta > 0` will result in shrinking of the bond length. - -This style is designed for simulations of closely matched van der Waals heterostructures. For instance, let's -consider the case of a system with few-layers graphene atop a thick hexagonal boron nitride (h-BN) substrate -simulated using periodic boundary conditions. The experimental lattice mismatch of ~1.8% between graphene and h-BN -is not well captured by the equilibrium lattice constants of available potentials, thus a small in-plane strain -will be introduced in the system when building a periodic supercell.To minimize the effect of strain on -simulation results, the *tersoff/shift* style is proposed that allows adjusting the equilibrium bond length -of one of the two materials (e.g., h-BN). Validitation, benchmark tests and applications of the *tersoff/shift* style -can be found in :ref:`(Mandelli_1) ` and :ref:`(Ouyang_1) `. - -For the specific case discussed above, the force field can be defined as - -.. code-block:: LAMMPS - - pair_style hybrid/overlay rebo tersoff/shift -4.07e-3 ilp/graphene/hbn 16.0 coul/shield 16.0 - pair_coeff * * rebo CH.rebo NULL NULL C - pair_coeff * * tersoff/shift BNC.tersoff B N NULL - pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C - pair_coeff 1 1 coul/shield 0.70 - pair_coeff 1 2 coul/shield 0.695 - pair_coeff 2 2 coul/shield 0.69 - -Except for the shift, the usage of the *tersoff/shift* style is the same as that for the -*tersoff* style :doc:`tersoff `. - - -Mixing, shift, table, tail correction, restart, rRESPA info -""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" - -For atom type pairs I,J and I != J, where types I and J correspond to -two different element types, mixing is performed by LAMMPS as -described above from values in the potential file. - -This pair style does not support the :doc:`pair_modify ` -shift, table, and tail options. - -This pair style does not write its information to :doc:`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. - -This pair style can only be used via the *pair* keyword of the -:doc:`run_style respa ` command. It does not support the -*inner*\ , *middle*\ , *outer* keywords. - ----------- - -Restrictions -"""""""""""" - -This pair style is part of the USER-MISC package. It is only enabled -if LAMMPS was built with that package. See the :doc:`Build package ` doc page for more info. - -This pair style requires the :doc:`newton ` setting to be "on" -for pair interactions. - -The Tersoff potential files provided with LAMMPS (see the potentials -directory) are parameterized for metal :doc:`units `. You can -use the Tersoff potential with any LAMMPS units, but you would need to -create your own Tersoff potential file with coefficients listed in the -appropriate units if your simulation does not use "metal" units. - -Related commands -"""""""""""""""" - -:doc:`pair_coeff `, -:doc:`pair_style tersoff `, -:doc:`pair_style ilp/graphene/hbn `. - -Default -""""""" - -none - ----------- - -.. _Mandelli1: - -**(Mandelli_1)** D. Mandelli, W. Ouyang, M. Urbakh, and O. Hod, ACS Nano 13(7), 7603-7609 (2019). - - -.. _Ouyang5: - -**(Ouyang_1)** W. Ouyang et al., J. Chem. Theory Comput. 16(1), 666-676 (2020). diff --git a/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift0.05_1ns.g++.1 b/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift0.05_1ns.g++.1 new file mode 100644 index 0000000000..8301e1b43c --- /dev/null +++ b/examples/USER/misc/tersoff_shift/log.30Nov20.hBN_shift0.05_1ns.g++.1 @@ -0,0 +1,10101 @@ +LAMMPS (30 Nov 2020) +# Initialization +units metal +boundary p p p +atom_style full +processors * * 1 # domain decomposition over x and y + +# System and atom definition +# we use different molecule ids for each layer of hBN +# so that inter- and intra-layer +# interactions can be specified separately +read_data hBN-momolayer-5nm.data +Reading data file ... + orthogonal box = (0.0000000 0.0000000 0.0000000) to (46.152980 48.443364 100.00000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 880 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 = 0.010 seconds +mass 1 10.8110 # boron mass (g/mole) | membrane +mass 2 14.0067 # nitrogen mass (g/mole) | adsorbate + +######################## Potential defition ######################## +pair_style tersoff/shift 0.05 +pair_coeff * * BNC.tersoff B N +Reading tersoff potential file BNC.tersoff with DATE: 2013-03-21 +#################################################################### +# Neighbor update settings +neighbor 2.0 bin +neigh_modify every 1 +neigh_modify delay 0 +neigh_modify check yes + +#### Simulation settings #### +timestep 0.001 +velocity all create 300.0 12345 dist gaussian mom yes rot yes +fix thermostat all nve + +############# Output ############### +thermo 100 +thermo_style custom step etotal pe ke temp +thermo_modify lost warn + +###### Run molecular dynamics ###### +run 1000000 +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 4.1 + ghost atom cutoff = 4.1 + binsize = 2.05, bins = 23 24 49 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair tersoff/shift, perpetual + attributes: full, newton on + pair build: full/bin + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.651 | 6.651 | 6.651 Mbytes +Step TotEng PotEng KinEng Temp + 0 -6570.526 -6604.6119 34.0859 300 + 100 -6570.3226 -6585.131 14.808443 130.33344 + 200 -6570.3866 -6588.3871 18.000449 158.42722 + 300 -6570.3578 -6587.2177 16.859875 148.3887 + 400 -6570.3787 -6587.8139 17.435253 153.45277 + 500 -6570.366 -6586.756 16.390069 144.2538 + 600 -6570.3747 -6588.4206 18.045847 158.82679 + 700 -6570.3746 -6587.8166 17.441936 153.51159 + 800 -6570.3648 -6587.0656 16.700839 146.98898 + 900 -6570.3748 -6587.4148 17.039997 149.97401 + 1000 -6570.3695 -6587.8211 17.451538 153.5961 + 1100 -6570.3771 -6588.3831 18.006017 158.47623 + 1200 -6570.3789 -6588.136 17.757079 156.28526 + 1300 -6570.3676 -6587.5872 17.21957 151.55449 + 1400 -6570.3723 -6587.7801 17.407844 153.21154 + 1500 -6570.3589 -6587.1061 16.747201 147.39703 + 1600 -6570.3745 -6587.8714 17.496932 153.99563 + 1700 -6570.3667 -6587.2399 16.873167 148.50568 + 1800 -6570.3753 -6588.0344 17.659087 155.4228 + 1900 -6570.3617 -6587.2415 16.879825 148.56429 + 2000 -6570.3662 -6587.2836 16.917397 148.89497 + 2100 -6570.3655 -6586.9101 16.544602 145.61389 + 2200 -6570.374 -6587.5075 17.133433 150.79637 + 2300 -6570.3722 -6588.1417 17.769475 156.39436 + 2400 -6570.372 -6588.1554 17.783439 156.51726 + 2500 -6570.3704 -6587.7139 17.343534 152.64552 + 2600 -6570.3641 -6586.9389 16.574814 145.8798 + 2700 -6570.3706 -6588.4558 18.085187 159.17304 + 2800 -6570.3705 -6587.1863 16.815771 148.00053 + 2900 -6570.3686 -6587.4406 17.071994 150.25562 + 3000 -6570.3658 -6587.7307 17.364937 152.8339 + 3100 -6570.3707 -6587.2454 16.874669 148.51891 + 3200 -6570.3659 -6586.9792 16.613212 146.21774 + 3300 -6570.3707 -6588.2657 17.894984 157.499 + 3400 -6570.3694 -6587.3832 17.013762 149.7431 + 3500 -6570.3735 -6588.0012 17.627698 155.14654 + 3600 -6570.3629 -6587.2648 16.901936 148.75889 + 3700 -6570.3718 -6587.6481 17.27621 152.05299 + 3800 -6570.3707 -6588.1148 17.744066 156.17072 + 3900 -6570.3598 -6586.9648 16.604987 146.14536 + 4000 -6570.3735 -6587.7216 17.348133 152.686 + 4100 -6570.3667 -6587.3405 16.973849 149.39182 + 4200 -6570.3631 -6587.1599 16.796833 147.83385 + 4300 -6570.3697 -6587.6143 17.244647 151.7752 + 4400 -6570.371 -6587.4239 17.052938 150.08791 + 4500 -6570.3695 -6587.3741 17.004577 149.66227 + 4600 -6570.3694 -6587.2127 16.843329 148.24307 + 4700 -6570.3664 -6587.5577 17.191248 151.30521 + 4800 -6570.3711 -6588.3604 17.989327 158.32934 + 4900 -6570.3713 -6587.7409 17.369588 152.87483 + 5000 -6570.3668 -6587.6582 17.291424 152.18689 + 5100 -6570.372 -6587.9489 17.576937 154.69978 + 5200 -6570.3696 -6587.5779 17.208271 151.45504 + 5300 -6570.3675 -6587.741 17.373484 152.90912 + 5400 -6570.3713 -6587.0501 16.678848 146.79543 + 5500 -6570.374 -6587.7032 17.329239 152.51971 + 5600 -6570.3678 -6587.3546 16.986827 149.50604 + 5700 -6570.3689 -6587.356 16.987092 149.50838 + 5800 -6570.3708 -6587.7451 17.374372 152.91694 + 5900 -6570.3694 -6587.3477 16.97828 149.43082 + 6000 -6570.3732 -6587.6686 17.295422 152.22207 + 6100 -6570.3706 -6587.3683 16.997742 149.60211 + 6200 -6570.3639 -6587.1417 16.777841 147.6667 + 6300 -6570.3759 -6587.9846 17.608624 154.97866 + 6400 -6570.3626 -6586.9929 16.630277 146.36795 + 6500 -6570.3724 -6587.6141 17.241728 151.7495 + 6600 -6570.374 -6588.2999 17.925947 157.77152 + 6700 -6570.3699 -6588.0016 17.631635 155.18119 + 6800 -6570.3732 -6587.6231 17.249852 151.821 + 6900 -6570.362 -6587.1146 16.752582 147.44439 + 7000 -6570.3729 -6587.7356 17.362688 152.81411 + 7100 -6570.3721 -6587.3048 16.932771 149.03029 + 7200 -6570.3703 -6587.1933 16.823024 148.06436 + 7300 -6570.3563 -6586.7594 16.403096 144.36845 + 7400 -6570.3721 -6587.2401 16.86793 148.45959 + 7500 -6570.3633 -6587.3643 17.000962 149.63045 + 7600 -6570.3715 -6587.5535 17.181949 151.22337 + 7700 -6570.365 -6587.2959 16.930871 149.01356 + 7800 -6570.3701 -6587.2734 16.903257 148.77052 + 7900 -6570.3638 -6587.3339 16.970115 149.35895 + 8000 -6570.364 -6587.5876 17.223558 151.58958 + 8100 -6570.3742 -6587.9526 17.578417 154.7128 + 8200 -6570.3683 -6587.8506 17.482347 153.86726 + 8300 -6570.3693 -6587.7184 17.349053 152.6941 + 8400 -6570.3672 -6587.0229 16.655671 146.59145 + 8500 -6570.3627 -6586.9139 16.551184 145.67182 + 8600 -6570.3696 -6587.3249 16.955269 149.2283 + 8700 -6570.3652 -6587.1378 16.772599 147.62056 + 8800 -6570.3631 -6587.209 16.8459 148.2657 + 8900 -6570.3697 -6587.214 16.844291 148.25154 + 9000 -6570.3692 -6587.6325 17.263341 151.93973 + 9100 -6570.3647 -6587.2318 16.867088 148.45219 + 9200 -6570.373 -6587.7477 17.374698 152.91981 + 9300 -6570.3683 -6587.8924 17.524098 154.23472 + 9400 -6570.3604 -6587.3693 17.008939 149.70066 + 9500 -6570.3754 -6587.6935 17.318175 152.42233 + 9600 -6570.3641 -6587.2959 16.931855 149.02222 + 9700 -6570.3702 -6587.33 16.959767 149.26788 + 9800 -6570.3649 -6587.8368 17.471863 153.77498 + 9900 -6570.3755 -6588.118 17.742497 156.15692 + 10000 -6570.3689 -6588.0949 17.726015 156.01185 + 10100 -6570.368 -6587.6611 17.293084 152.2015 + 10200 -6570.3667 -6587.4893 17.122684 150.70176 + 10300 -6570.3724 -6587.6182 17.245862 151.78589 + 10400 -6570.3666 -6587.5734 17.20685 151.44253 + 10500 -6570.3686 -6586.8436 16.474975 145.00108 + 10600 -6570.3732 -6587.3513 16.978148 149.42966 + 10700 -6570.366 -6587.3248 16.958754 149.25897 + 10800 -6570.3685 -6587.4408 17.072317 150.25847 + 10900 -6570.3687 -6587.4918 17.123083 150.70528 + 11000 -6570.3764 -6588.3711 17.994616 158.37589 + 11100 -6570.3697 -6587.4086 17.03887 149.96409 + 11200 -6570.3649 -6587.1208 16.755862 147.47325 + 11300 -6570.3715 -6587.1334 16.761965 147.52697 + 11400 -6570.3711 -6587.4578 17.086724 150.38526 + 11500 -6570.3707 -6587.0199 16.64914 146.53396 + 11600 -6570.3691 -6587.7105 17.341335 152.62617 + 11700 -6570.3711 -6587.6661 17.29501 152.21846 + 11800 -6570.3708 -6587.5947 17.223859 151.59223 + 11900 -6570.3651 -6586.9593 16.594233 146.05071 + 12000 -6570.3792 -6588.1379 17.758712 156.29963 + 12100 -6570.3731 -6587.8917 17.51867 154.18695 + 12200 -6570.3734 -6587.4701 17.096619 150.47235 + 12300 -6570.3717 -6587.8695 17.497795 154.00322 + 12400 -6570.3703 -6587.9779 17.607602 154.96967 + 12500 -6570.3736 -6587.6365 17.262929 151.9361 + 12600 -6570.3625 -6587.3231 16.960592 149.27514 + 12700 -6570.3784 -6587.8173 17.438906 153.48492 + 12800 -6570.3657 -6587.0466 16.68093 146.81375 + 12900 -6570.3694 -6587.2247 16.855287 148.34832 + 13000 -6570.3714 -6587.5657 17.194268 151.3318 + 13100 -6570.3772 -6588.1949 17.817698 156.81878 + 13200 -6570.3666 -6587.5153 17.148719 150.9309 + 13300 -6570.3719 -6587.405 17.03315 149.91375 + 13400 -6570.3667 -6587.4591 17.092419 150.43539 + 13500 -6570.3654 -6587.2343 16.868942 148.4685 + 13600 -6570.3741 -6587.5215 17.147377 150.91909 + 13700 -6570.3689 -6587.384 17.015184 149.75562 + 13800 -6570.3672 -6587.3016 16.934449 149.04505 + 13900 -6570.3681 -6587.4235 17.055372 150.10933 + 14000 -6570.3615 -6587.2301 16.8686 148.46549 + 14100 -6570.3762 -6587.9059 17.529656 154.28364 + 14200 -6570.3643 -6587.6718 17.307536 152.3287 + 14300 -6570.3808 -6588.5875 18.206703 160.24253 + 14400 -6570.365 -6587.2163 16.851323 148.31343 + 14500 -6570.3694 -6587.2589 16.889457 148.64906 + 14600 -6570.3706 -6588.0194 17.648852 155.33272 + 14700 -6570.3711 -6588.103 17.731867 156.06336 + 14800 -6570.3745 -6587.7506 17.376118 152.9323 + 14900 -6570.3701 -6587.5964 17.226259 151.61335 + 15000 -6570.3718 -6587.4574 17.085542 150.37487 + 15100 -6570.3624 -6586.9997 16.637356 146.43025 + 15200 -6570.3733 -6587.3382 16.964891 149.31298 + 15300 -6570.3731 -6587.9866 17.613446 155.0211 + 15400 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151.53366 + 994700 -6570.3667 -6587.2625 16.895736 148.70432 + 994800 -6570.3693 -6587.24 16.87071 148.48406 + 994900 -6570.3734 -6587.738 17.364622 152.83113 + 995000 -6570.3768 -6587.9236 17.546831 154.43481 + 995100 -6570.365 -6587.3779 17.01283 149.7349 + 995200 -6570.368 -6587.7711 17.403081 153.16962 + 995300 -6570.3706 -6587.1795 16.808955 147.94054 + 995400 -6570.3725 -6587.6076 17.235128 151.69142 + 995500 -6570.3678 -6587.1377 16.769849 147.59636 + 995600 -6570.372 -6587.596 17.223941 151.59296 + 995700 -6570.3715 -6587.5323 17.160819 151.0374 + 995800 -6570.366 -6587.4775 17.111572 150.60396 + 995900 -6570.3756 -6587.6374 17.261864 151.92672 + 996000 -6570.3615 -6586.7233 16.361844 144.00538 + 996100 -6570.3703 -6587.7743 17.403919 153.177 + 996200 -6570.3651 -6587.3458 16.980721 149.4523 + 996300 -6570.3639 -6587.06 16.696161 146.94781 + 996400 -6570.3721 -6587.4872 17.115066 150.63471 + 996500 -6570.3687 -6587.407 17.038303 149.9591 + 996600 -6570.37 -6587.5574 17.187434 151.27165 + 996700 -6570.3644 -6587.5563 17.191943 151.31133 + 996800 -6570.3781 -6587.9141 17.535994 154.33942 + 996900 -6570.364 -6586.5642 16.200261 142.58325 + 997000 -6570.3752 -6587.9391 17.563906 154.58509 + 997100 -6570.3728 -6587.5881 17.215294 151.51685 + 997200 -6570.373 -6587.6096 17.23657 151.7041 + 997300 -6570.3722 -6587.9452 17.572963 154.6648 + 997400 -6570.3712 -6587.613 17.241783 151.74999 + 997500 -6570.3734 -6588.0114 17.638036 155.23753 + 997600 -6570.3699 -6587.3376 16.967686 149.33758 + 997700 -6570.3712 -6588.0396 17.668397 155.50474 + 997800 -6570.3699 -6587.7946 17.424732 153.36017 + 997900 -6570.3758 -6588.165 17.789235 156.56827 + 998000 -6570.3689 -6587.3422 16.973317 149.38714 + 998100 -6570.363 -6587.491 17.127953 150.74814 + 998200 -6570.3732 -6587.7894 17.416146 153.28461 + 998300 -6570.3724 -6588.0035 17.631086 155.17636 + 998400 -6570.3737 -6587.581 17.20727 151.44623 + 998500 -6570.3607 -6587.0726 16.711949 147.08676 + 998600 -6570.3758 -6587.7315 17.355711 152.7527 + 998700 -6570.3731 -6587.6722 17.299076 152.25424 + 998800 -6570.3635 -6587.2377 16.874161 148.51444 + 998900 -6570.369 -6587.416 17.047036 150.03596 + 999000 -6570.3746 -6587.6595 17.284848 152.12902 + 999100 -6570.3682 -6587.7577 17.389409 153.04928 + 999200 -6570.373 -6587.3976 17.024601 149.8385 + 999300 -6570.3663 -6587.4693 17.102968 150.52824 + 999400 -6570.386 -6588.6554 18.269413 160.79446 + 999500 -6570.364 -6587.2265 16.862492 148.41174 + 999600 -6570.3773 -6588.12 17.742721 156.15889 + 999700 -6570.369 -6587.7016 17.332555 152.54889 + 999800 -6570.37 -6587.5614 17.191374 151.30632 + 999900 -6570.3685 -6587.3591 16.990564 149.53894 + 1000000 -6570.3733 -6588.2398 17.866504 157.24834 +Loop time of 1386.53 on 1 procs for 1000000 steps with 880 atoms + +Performance: 62.314 ns/day, 0.385 hours/ns, 721.223 timesteps/s +99.8% CPU use with 1 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1359.7 | 1359.7 | 1359.7 | 0.0 | 98.06 +Bond | 0.24895 | 0.24895 | 0.24895 | 0.0 | 0.02 +Neigh | 0 | 0 | 0 | 0.0 | 0.00 +Comm | 8.1228 | 8.1228 | 8.1228 | 0.0 | 0.59 +Output | 1.2635 | 1.2635 | 1.2635 | 0.0 | 0.09 +Modify | 11.042 | 11.042 | 11.042 | 0.0 | 0.80 +Other | | 6.181 | | | 0.45 + +Nlocal: 880.000 ave 880 max 880 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 1518.00 ave 1518 max 1518 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 0.00000 ave 0 max 0 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 15840.0 ave 15840 max 15840 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 15840 +Ave neighs/atom = 18.000000 +Ave special neighs/atom = 0.0000000 +Neighbor list builds = 0 +Dangerous builds = 0 + +Please see the log.cite file for references relevant to this simulation + +Total wall time: 0:23:06 diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp index dbb7cd2f48..f33d307869 100644 --- a/src/MANYBODY/pair_tersoff.cpp +++ b/src/MANYBODY/pair_tersoff.cpp @@ -43,6 +43,7 @@ using namespace MathSpecial; PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp) { + shift_flag = 0; single_enable = 0; restartinfo = 0; one_coeff = 1; @@ -139,6 +140,7 @@ void PairTersoff::compute(int eflag, int vflag) dely = ytmp - x[j][1]; delz = ztmp - x[j][2]; rsq = delx*delx + dely*dely + delz*delz; + if(shift_flag == 1) rsq += shift*shift + 2*sqrt(rsq)*shift; if (rsq < cutshortsq) { neighshort[numshort++] = j; @@ -189,6 +191,7 @@ void PairTersoff::compute(int eflag, int vflag) delr1[1] = x[j][1] - ytmp; delr1[2] = x[j][2] - ztmp; rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; + if(shift_flag == 1) rsq1 += shift*shift + 2*sqrt(rsq1)*shift; if (rsq1 >= params[iparam_ij].cutsq) continue; // accumulate bondorder zeta for each i-j interaction via loop over k @@ -206,6 +209,7 @@ void PairTersoff::compute(int eflag, int vflag) delr2[1] = x[k][1] - ytmp; delr2[2] = x[k][2] - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + if(shift_flag == 1) rsq2 += shift*shift + 2*sqrt(rsq2)*shift; if (rsq2 >= params[iparam_ijk].cutsq) continue; zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2); @@ -237,6 +241,7 @@ void PairTersoff::compute(int eflag, int vflag) delr2[1] = x[k][1] - ytmp; delr2[2] = x[k][2] - ztmp; rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; + if(shift_flag == 1) rsq2 += shift*shift + 2*sqrt(rsq2)*shift; if (rsq2 >= params[iparam_ijk].cutsq) continue; attractive(¶ms[iparam_ijk],prefactor, @@ -283,9 +288,15 @@ void PairTersoff::allocate() global settings ------------------------------------------------------------------------- */ -void PairTersoff::settings(int narg, char **/*arg*/) +void PairTersoff::settings(int narg, char **arg) { - if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + if(shift_flag == 1) { + if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); + shift = utils::numeric(FLERR,arg[0],false,lmp); + } + else { + if (narg != 0) error->all(FLERR,"Illegal pair_style command"); + } } /* ---------------------------------------------------------------------- @@ -560,13 +571,15 @@ void PairTersoff::setup_params() void PairTersoff::repulsive(Param *param, double rsq, double &fforce, int eflag, double &eng) { - double r,tmp_fc,tmp_fc_d,tmp_exp; + double r,rs,tmp_fc,tmp_fc_d,tmp_exp; r = sqrt(rsq); tmp_fc = ters_fc(r,param); tmp_fc_d = ters_fc_d(r,param); tmp_exp = exp(-param->lam1 * r); - fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1) / r; + rs = r; + if(shift_flag == 1) rs = r - shift; + fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1) / rs; if (eflag) eng = tmp_fc * param->biga * tmp_exp; } @@ -575,12 +588,18 @@ void PairTersoff::repulsive(Param *param, double rsq, double &fforce, double PairTersoff::zeta(Param *param, double rsqij, double rsqik, double *delrij, double *delrik) { - double rij,rik,costheta,arg,ex_delr; + double rij,rik,rijs,riks,costheta,arg,ex_delr; rij = sqrt(rsqij); rik = sqrt(rsqik); + rijs = rij; + riks = rik; + if(shift_flag == 1) { + rijs = rij - shift; + riks = rik - shift; + } costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + - delrij[2]*delrik[2]) / (rij*rik); + delrij[2]*delrik[2]) / (rijs*riks); if (param->powermint == 3) arg = cube(param->lam3 * (rij-rik)); else arg = param->lam3 * (rij-rik); @@ -598,13 +617,15 @@ void PairTersoff::force_zeta(Param *param, double rsq, double zeta_ij, double &fforce, double &prefactor, int eflag, double &eng) { - double r,fa,fa_d,bij; + double r,rs,fa,fa_d,bij; r = sqrt(rsq); fa = ters_fa(r,param); fa_d = ters_fa_d(r,param); bij = ters_bij(zeta_ij,param); - fforce = 0.5*bij*fa_d / r; + rs = r; + if(shift_flag == 1) rs = r - shift; + fforce = 0.5*bij*fa_d / rs; prefactor = -0.5*fa * ters_bij_d(zeta_ij,param); if (eflag) eng = 0.5*bij*fa; } @@ -621,14 +642,20 @@ void PairTersoff::attractive(Param *param, double prefactor, double *fi, double *fj, double *fk) { double rij_hat[3],rik_hat[3]; - double rij,rijinv,rik,rikinv; + double rij,rijinv,rijs,rik,rikinv,riks; rij = sqrt(rsqij); - rijinv = 1.0/rij; + rik = sqrt(rsqik); + rijs = rij; + riks = rik; + if(shift_flag == 1) { + rijs = rij - shift; + riks = rik - shift; + } + rijinv = 1.0/rijs; vec3_scale(rijinv,delrij,rij_hat); - rik = sqrt(rsqik); - rikinv = 1.0/rik; + rikinv = 1.0/riks; vec3_scale(rikinv,delrik,rik_hat); ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,param); @@ -775,13 +802,19 @@ void PairTersoff::costheta_d(double *rij_hat, double rij, double *dri, double *drj, double *drk) { // first element is devative wrt Ri, second wrt Rj, third wrt Rk + double rijs = rij; + double riks = rik; + if(shift_flag == 1) { + rijs = rij - shift; + riks = rik - shift; + } double cos_theta = vec3_dot(rij_hat,rik_hat); vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj); - vec3_scale(1.0/rij,drj,drj); + vec3_scale(1.0/rijs,drj,drj); vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk); - vec3_scale(1.0/rik,drk,drk); + vec3_scale(1.0/riks,drk,drk); vec3_add(drj,drk,dri); vec3_scale(-1.0,dri,dri); } diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h index 8ebbc83544..1592581fb0 100644 --- a/src/MANYBODY/pair_tersoff.h +++ b/src/MANYBODY/pair_tersoff.h @@ -66,6 +66,9 @@ class PairTersoff : public Pair { int maxshort; // size of short neighbor list array int *neighshort; // short neighbor list array + double shift; // added for TersoffShift + int shift_flag; // flag to turn on/off tersoff/shift + virtual void allocate(); virtual void read_file(char *); virtual void setup_params(); diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp index ddd8b878ab..2688e244a9 100644 --- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp +++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp @@ -18,7 +18,6 @@ [Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017)] The definition of normals are the same as that in [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] - The paramters are refined in [Nano Lett. 18, 6009 (2018)] ------------------------------------------------------------------------- */ #include "pair_ilp_graphene_hbn.h" @@ -52,14 +51,6 @@ static const char cite_ilp[] = " volume = 18,\n" " pages = {6009}\n" " year = 2018,\n" - "}\n\n" - "@Article{Ouyang2020\n" - " author = {W. Ouyang, I. Azuri, D. Mandelli, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n" - " title = {Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects},\n" - " journal = {J. Chem. Theory Comput.},\n" - " volume = 16,\n" - " pages = {666}\n" - " year = 2020,\n" "}\n\n"; /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp index ff0b05cb0c..fd1d1824e0 100644 --- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp +++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp @@ -17,8 +17,7 @@ based on previous versions by Jaap Kroes This is a complete version of the potential described in - [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] and - the paramters are refined in [Nano Lett. 18, 6009 (2018)] + [Kolmogorov & Crespi, Phys. Rev. B 71, 235415 (2005)] ------------------------------------------------------------------------- */ #include "pair_kolmogorov_crespi_full.h" @@ -45,14 +44,6 @@ using namespace LAMMPS_NS; #define PGDELTA 1 static const char cite_kc[] = - "@Article{Kolmogorov2005\n" - " author = {A. N. Kolmogorov and V. H. Crespi},\n" - " title = {Registry-dependent interlayer potential for graphitic systems},\n" - " journal = {Physical Review B},\n" - " volume = 71,\n" - " pages = {235415}\n" - " year = 2005,\n" - "}\n\n" "@Article{Ouyang2018\n" " author = {W. Ouyang, D. Mandelli, M. Urbakh, and O. Hod},\n" " title = {Nanoserpents: Graphene Nanoribbon Motion on Two-Dimensional Hexagonal Materials},\n" @@ -60,14 +51,6 @@ static const char cite_kc[] = " volume = 18,\n" " pages = {6009}\n" " year = 2018,\n" - "}\n\n" - "@Article{Ouyang2020\n" - " author = {W. Ouyang, I. Azuri, D. Mandelli, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n" - " title = {Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects},\n" - " journal = {J. Chem. Theory Comput.},\n" - " volume = 16,\n" - " pages = {666}\n" - " year = 2020,\n" "}\n\n"; /* ---------------------------------------------------------------------- */ diff --git a/src/USER-MISC/pair_tersoff_shift.cpp b/src/USER-MISC/pair_tersoff_shift.cpp index 7107e7fbbc..5550fcc0eb 100644 --- a/src/USER-MISC/pair_tersoff_shift.cpp +++ b/src/USER-MISC/pair_tersoff_shift.cpp @@ -12,807 +12,32 @@ ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- - Contributing authors: Wengen Ouyang (Tel Aviv University) + Contributing author: Wengen Ouyang (Tel Aviv University) and Davide Mandelli (Istituto Italiano di Tecnologia) e-mail: w.g.ouyang at gmail dot com ------------------------------------------------------------------------- */ #include "pair_tersoff_shift.h" - -#include "atom.h" -#include "comm.h" #include "error.h" -#include "force.h" -#include "math_const.h" -#include "math_special.h" -#include "memory.h" -#include "neigh_list.h" -#include "neigh_request.h" -#include "neighbor.h" -#include "potential_file_reader.h" -#include "tokenizer.h" - -#include #include #include "citeme.h" using namespace LAMMPS_NS; -using namespace MathConst; - -#define MAXLINE 1024 -#define DELTA 4 static const char cite_tersoff_shift[] = "@Article{Mandelli2019\n" " author = {D. Mandelli, W. Ouyang, M. Urbakh, and O. Hod},\n" - " title = {The Princess and the Nanoscale Pea: Long-Range Penetration of Surface Distortions into Layered Materials Stacks},\n" + " title = {he Princess and the Nanoscale Pea: Long-Range Penetration of Surface Distortions into Layered Materials Stacks},\n" " journal = {ACS Nano},\n" " volume = 13,\n" " pages = {7603}\n" " year = 2019,\n" - "}\n\n" - "@Article{Ouyang2020\n" - " author = {W. Ouyang, I. Azuri, D. Mandelli, A. Tkatchenko, L. Kronik, M. Urbakh, and O. Hod},\n" - " title = {Mechanical and Tribological Properties of Layered Materials under High Pressure: Assessing the Importance of Many-Body Dispersion Effects},\n" - " journal = {J. Chem. Theory Comput.},\n" - " volume = 16,\n" - " pages = {666}\n" - " year = 2020,\n" "}\n\n"; /* ---------------------------------------------------------------------- */ -PairTersoffShift::PairTersoffShift(LAMMPS *lmp) : Pair(lmp) +PairTersoffShift::PairTersoffShift(LAMMPS *lmp) : PairTersoff(lmp) { - single_enable = 0; - restartinfo = 0; - one_coeff = 1; - manybody_flag = 1; - + shift_flag = 1; if (lmp->citeme) lmp->citeme->add(cite_tersoff_shift); - - nelements = 0; - elements = nullptr; - nparams = maxparam = 0; - params = nullptr; - elem2param = nullptr; - map = nullptr; - - maxshort = 10; - neighshort = nullptr; -} - -/* ---------------------------------------------------------------------- - check if allocated, since class can be destructed when incomplete -------------------------------------------------------------------------- */ - -PairTersoffShift::~PairTersoffShift() -{ - if (copymode) return; - - if (elements) - for (int i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; - memory->destroy(params); - memory->destroy(elem2param); - - if (allocated) { - memory->destroy(setflag); - memory->destroy(cutsq); - memory->destroy(neighshort); - delete [] map; - } -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::compute(int eflag, int vflag) -{ - int i,j,k,ii,jj,kk,inum,jnum; - int itype,jtype,ktype,iparam_ij,iparam_ijk; - tagint itag,jtag; - double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; - double rsq,rsq1,rsq2; - double delr1[3],delr2[3],fi[3],fj[3],fk[3]; - double zeta_ij,prefactor; - int *ilist,*jlist,*numneigh,**firstneigh; - - evdwl = 0.0; - ev_init(eflag,vflag); - - double **x = atom->x; - double **f = atom->f; - tagint *tag = atom->tag; - int *type = atom->type; - int nlocal = atom->nlocal; - int newton_pair = force->newton_pair; - const double cutshortsq = cutmax*cutmax; - - inum = list->inum; - ilist = list->ilist; - numneigh = list->numneigh; - firstneigh = list->firstneigh; - - double fxtmp,fytmp,fztmp; - - // loop over full neighbor list of my atoms - - for (ii = 0; ii < inum; ii++) { - i = ilist[ii]; - itag = tag[i]; - itype = map[type[i]]; - xtmp = x[i][0]; - ytmp = x[i][1]; - ztmp = x[i][2]; - fxtmp = fytmp = fztmp = 0.0; - - // two-body interactions, skip half of them - - jlist = firstneigh[i]; - jnum = numneigh[i]; - int numshort = 0; - - for (jj = 0; jj < jnum; jj++) { - j = jlist[jj]; - j &= NEIGHMASK; - jtype = map[type[j]]; - - delx = xtmp - x[j][0]; - dely = ytmp - x[j][1]; - delz = ztmp - x[j][2]; - rsq = delx*delx + dely*dely + delz*delz; - rsq += shiftBN*shiftBN + 2*sqrt(rsq)*shiftBN; - //rsq += shift[itype][jtype]*shift[itype][jtype] + 2*sqrt(rsq)*shift[itype][jtype]; - - if (rsq < cutshortsq) { - neighshort[numshort++] = j; - if (numshort >= maxshort) { - maxshort += maxshort/2; - memory->grow(neighshort,maxshort,"pair:neighshort"); - } - } - - jtag = tag[j]; - if (itag > jtag) { - if ((itag+jtag) % 2 == 0) continue; - } else if (itag < jtag) { - if ((itag+jtag) % 2 == 1) continue; - } else { - if (x[j][2] < x[i][2]) continue; - if (x[j][2] == ztmp && x[j][1] < ytmp) continue; - if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; - } - - jtype = map[type[j]]; - iparam_ij = elem2param[itype][jtype][jtype]; - if (rsq >= params[iparam_ij].cutsq) continue; - - repulsive(¶ms[iparam_ij],rsq,fpair,eflag,evdwl); - - fxtmp += delx*fpair; - fytmp += dely*fpair; - fztmp += delz*fpair; - f[j][0] -= delx*fpair; - f[j][1] -= dely*fpair; - f[j][2] -= delz*fpair; - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,fpair,delx,dely,delz); - } - - // three-body interactions - // skip immediately if I-J is not within cutoff - double fjxtmp,fjytmp,fjztmp; - - for (jj = 0; jj < numshort; jj++) { - j = neighshort[jj]; - jtype = map[type[j]]; - iparam_ij = elem2param[itype][jtype][jtype]; - - delr1[0] = x[j][0] - xtmp; - delr1[1] = x[j][1] - ytmp; - delr1[2] = x[j][2] - ztmp; - rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2]; - rsq1 += shiftBN*shiftBN + 2*sqrt(rsq1)*shiftBN; - if (rsq1 >= params[iparam_ij].cutsq) continue; - - // accumulate bondorder zeta for each i-j interaction via loop over k - - fjxtmp = fjytmp = fjztmp = 0.0; - zeta_ij = 0.0; - - for (kk = 0; kk < numshort; kk++) { - if (jj == kk) continue; - k = neighshort[kk]; - ktype = map[type[k]]; - iparam_ijk = elem2param[itype][jtype][ktype]; - - delr2[0] = x[k][0] - xtmp; - delr2[1] = x[k][1] - ytmp; - delr2[2] = x[k][2] - ztmp; - rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - rsq2 += shiftBN*shiftBN + 2*sqrt(rsq2)*shiftBN; - if (rsq2 >= params[iparam_ijk].cutsq) continue; - - zeta_ij += zeta(¶ms[iparam_ijk],rsq1,rsq2,delr1,delr2); - } - - // pairwise force due to zeta - - force_zeta(¶ms[iparam_ij],rsq1,zeta_ij,fpair,prefactor,eflag,evdwl); - - fxtmp += delr1[0]*fpair; - fytmp += delr1[1]*fpair; - fztmp += delr1[2]*fpair; - fjxtmp -= delr1[0]*fpair; - fjytmp -= delr1[1]*fpair; - fjztmp -= delr1[2]*fpair; - - if (evflag) ev_tally(i,j,nlocal,newton_pair, - evdwl,0.0,-fpair,-delr1[0],-delr1[1],-delr1[2]); - - // attractive term via loop over k - - for (kk = 0; kk < numshort; kk++) { - if (jj == kk) continue; - k = neighshort[kk]; - ktype = map[type[k]]; - iparam_ijk = elem2param[itype][jtype][ktype]; - - delr2[0] = x[k][0] - xtmp; - delr2[1] = x[k][1] - ytmp; - delr2[2] = x[k][2] - ztmp; - rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2]; - rsq2 += shiftBN*shiftBN + 2*sqrt(rsq2)*shiftBN; - if (rsq2 >= params[iparam_ijk].cutsq) continue; - - attractive(¶ms[iparam_ijk],prefactor, - rsq1,rsq2,delr1,delr2,fi,fj,fk); - - fxtmp += fi[0]; - fytmp += fi[1]; - fztmp += fi[2]; - fjxtmp += fj[0]; - fjytmp += fj[1]; - fjztmp += fj[2]; - f[k][0] += fk[0]; - f[k][1] += fk[1]; - f[k][2] += fk[2]; - - if (vflag_atom) v_tally3(i,j,k,fj,fk,delr1,delr2); - } - f[j][0] += fjxtmp; - f[j][1] += fjytmp; - f[j][2] += fjztmp; - } - f[i][0] += fxtmp; - f[i][1] += fytmp; - f[i][2] += fztmp; - } - - if (vflag_fdotr) virial_fdotr_compute(); -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::allocate() -{ - allocated = 1; - int n = atom->ntypes; - - memory->create(setflag,n+1,n+1,"pair:setflag"); - memory->create(cutsq,n+1,n+1,"pair:cutsq"); - memory->create(neighshort,maxshort,"pair:neighshort"); - map = new int[n+1]; -} - -/* ---------------------------------------------------------------------- - global settings -------------------------------------------------------------------------- */ - -void PairTersoffShift::settings(int narg, char **arg) -{ - //if (narg != 0) error->all(FLERR,"Illegal pair_style command"); - if (narg < 1 || narg > 2) error->all(FLERR,"Illegal pair_style command"); - - shiftBN = utils::numeric(FLERR,arg[0],false,lmp); - if (narg == 2) shiftCC = utils::numeric(FLERR,arg[1],false,lmp); -} - -/* ---------------------------------------------------------------------- - set coeffs for one or more type pairs -------------------------------------------------------------------------- */ - -void PairTersoffShift::coeff(int narg, char **arg) -{ - int i,j,n; - - if (!allocated) allocate(); - - if (narg != 3 + atom->ntypes) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // insure I,J args are * * - - if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) - error->all(FLERR,"Incorrect args for pair coefficients"); - - // read args that map atom types to elements in potential file - // map[i] = which element the Ith atom type is, -1 if "NULL" - // nelements = # of unique elements - // elements = list of element names - - if (elements) { - for (i = 0; i < nelements; i++) delete [] elements[i]; - delete [] elements; - } - elements = new char*[atom->ntypes]; - for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr; - - nelements = 0; - for (i = 3; i < narg; i++) { - if (strcmp(arg[i],"NULL") == 0) { - map[i-2] = -1; - continue; - } - for (j = 0; j < nelements; j++) - if (strcmp(arg[i],elements[j]) == 0) break; - map[i-2] = j; - if (j == nelements) { - n = strlen(arg[i]) + 1; - elements[j] = new char[n]; - strcpy(elements[j],arg[i]); - nelements++; - } - } - - // read potential file and initialize potential parameters - - read_file(arg[2]); - setup_params(); - - // clear setflag since coeff() called once with I,J = * * - - n = atom->ntypes; - for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - setflag[i][j] = 0; - - // set setflag i,j for type pairs where both are mapped to elements - - int count = 0; - for (i = 1; i <= n; i++) - for (j = i; j <= n; j++) - if (map[i] >= 0 && map[j] >= 0) { - setflag[i][j] = 1; - count++; - } - - if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); -} - -/* ---------------------------------------------------------------------- - init specific to this pair style -------------------------------------------------------------------------- */ - -void PairTersoffShift::init_style() -{ - if (atom->tag_enable == 0) - error->all(FLERR,"Pair style Tersoff requires atom IDs"); - if (force->newton_pair == 0) - error->all(FLERR,"Pair style Tersoff requires newton pair on"); - - // need a full neighbor list - - int irequest = neighbor->request(this,instance_me); - neighbor->requests[irequest]->half = 0; - neighbor->requests[irequest]->full = 1; -} - -/* ---------------------------------------------------------------------- - init for one type pair i,j and corresponding j,i -------------------------------------------------------------------------- */ - -double PairTersoffShift::init_one(int i, int j) -{ - if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set"); - - return cutmax; -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::read_file(char *file) -{ - memory->sfree(params); - params = nullptr; - nparams = maxparam = 0; - - // open file on proc 0 - - if (comm->me == 0) { - PotentialFileReader reader(lmp, file, "tersoff", unit_convert_flag); - char *line; - - // transparently convert units for supported conversions - - int unit_convert = reader.get_unit_convert(); - double conversion_factor = utils::get_conversion_factor(utils::ENERGY, - unit_convert); - while((line = reader.next_line(NPARAMS_PER_LINE))) { - try { - ValueTokenizer values(line); - - std::string iname = values.next_string(); - std::string jname = values.next_string(); - std::string kname = values.next_string(); - - // ielement,jelement,kelement = 1st args - // if all 3 args are in element list, then parse this line - // else skip to next entry in file - int ielement, jelement, kelement; - - for (ielement = 0; ielement < nelements; ielement++) - if (iname == elements[ielement]) break; - if (ielement == nelements) continue; - for (jelement = 0; jelement < nelements; jelement++) - if (jname == elements[jelement]) break; - if (jelement == nelements) continue; - for (kelement = 0; kelement < nelements; kelement++) - if (kname == elements[kelement]) break; - if (kelement == nelements) continue; - - // load up parameter settings and error check their values - - if (nparams == maxparam) { - maxparam += DELTA; - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), - "pair:params"); - - // make certain all addional allocated storage is initialized - // to avoid false positives when checking with valgrind - - memset(params + nparams, 0, DELTA*sizeof(Param)); - } - - params[nparams].ielement = ielement; - params[nparams].jelement = jelement; - params[nparams].kelement = kelement; - params[nparams].powerm = values.next_double(); - params[nparams].gamma = values.next_double(); - params[nparams].lam3 = values.next_double(); - params[nparams].c = values.next_double(); - params[nparams].d = values.next_double(); - params[nparams].h = values.next_double(); - params[nparams].powern = values.next_double(); - params[nparams].beta = values.next_double(); - params[nparams].lam2 = values.next_double(); - params[nparams].bigb = values.next_double(); - params[nparams].bigr = values.next_double(); - params[nparams].bigd = values.next_double(); - params[nparams].lam1 = values.next_double(); - params[nparams].biga = values.next_double(); - params[nparams].powermint = int(params[nparams].powerm); - - if (unit_convert) { - params[nparams].biga *= conversion_factor; - params[nparams].bigb *= conversion_factor; - } - } catch (TokenizerException &e) { - error->one(FLERR, e.what()); - } - - // currently only allow m exponent of 1 or 3 - if (params[nparams].c < 0.0 || - params[nparams].d < 0.0 || - params[nparams].powern < 0.0 || - params[nparams].beta < 0.0 || - params[nparams].lam2 < 0.0 || - params[nparams].bigb < 0.0 || - params[nparams].bigr < 0.0 || - params[nparams].bigd < 0.0 || - params[nparams].bigd > params[nparams].bigr || - params[nparams].lam1 < 0.0 || - params[nparams].biga < 0.0 || - params[nparams].powerm - params[nparams].powermint != 0.0 || - (params[nparams].powermint != 3 && - params[nparams].powermint != 1) || - params[nparams].gamma < 0.0) - error->one(FLERR,"Illegal Tersoff parameter"); - - nparams++; - } - } - - MPI_Bcast(&nparams, 1, MPI_INT, 0, world); - MPI_Bcast(&maxparam, 1, MPI_INT, 0, world); - - if(comm->me != 0) { - params = (Param *) memory->srealloc(params,maxparam*sizeof(Param), "pair:params"); - } - - MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::setup_params() -{ - int i,j,k,m,n; - - // set elem2param for all element triplet combinations - // must be a single exact match to lines read from file - // do not allow for ACB in place of ABC - - memory->destroy(elem2param); - memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param"); - - for (i = 0; i < nelements; i++) - for (j = 0; j < nelements; j++) - for (k = 0; k < nelements; k++) { - n = -1; - for (m = 0; m < nparams; m++) { - if (i == params[m].ielement && j == params[m].jelement && - k == params[m].kelement) { - if (n >= 0) error->all(FLERR,"Potential file has duplicate entry"); - n = m; - } - } - if (n < 0) error->all(FLERR,"Potential file is missing an entry"); - elem2param[i][j][k] = n; - } - - - // compute parameter values derived from inputs - - for (m = 0; m < nparams; m++) { - params[m].cut = params[m].bigr + params[m].bigd; - params[m].cutsq = params[m].cut*params[m].cut; - - if (params[m].powern > 0.0) { - params[m].c1 = pow(2.0*params[m].powern*1.0e-16,-1.0/params[m].powern); - params[m].c2 = pow(2.0*params[m].powern*1.0e-8,-1.0/params[m].powern); - params[m].c3 = 1.0/params[m].c2; - params[m].c4 = 1.0/params[m].c1; - } else { - params[m].c1 = params[m].c2 = params[m].c3 = params[m].c4 = 0.0; - } - } - - // set cutmax to max of all params - - cutmax = 0.0; - for (m = 0; m < nparams; m++) - if (params[m].cut > cutmax) cutmax = params[m].cut; -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::repulsive(Param *param, double rsq, double &fforce, - int eflag, double &eng) -{ - double r,tmp_fc,tmp_fc_d,tmp_exp; - - r = sqrt(rsq); - tmp_fc = ters_fc(r,param); - tmp_fc_d = ters_fc_d(r,param); - tmp_exp = exp(-param->lam1 * r); - fforce = -param->biga * tmp_exp * (tmp_fc_d - tmp_fc*param->lam1) / (r - shiftBN); - if (eflag) eng = tmp_fc * param->biga * tmp_exp; -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::zeta(Param *param, double rsqij, double rsqik, - double *delrij, double *delrik) -{ - double rij,rik,costheta,arg,ex_delr; - - rij = sqrt(rsqij); - rik = sqrt(rsqik); - costheta = (delrij[0]*delrik[0] + delrij[1]*delrik[1] + - delrij[2]*delrik[2]) / ((rij-shiftBN)*(rik-shiftBN)); - - if (param->powermint == 3) arg = pow(param->lam3 * (rij-rik),3.0); - else arg = param->lam3 * (rij-rik); - - if (arg > 69.0776) ex_delr = 1.e30; - else if (arg < -69.0776) ex_delr = 0.0; - else ex_delr = exp(arg); - - return ters_fc(rik,param) * ters_gijk(costheta,param) * ex_delr; -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::force_zeta(Param *param, double rsq, double zeta_ij, - double &fforce, double &prefactor, - int eflag, double &eng) -{ - double r,fa,fa_d,bij; - - r = sqrt(rsq); - fa = ters_fa(r,param); - fa_d = ters_fa_d(r,param); - bij = ters_bij(zeta_ij,param); - fforce = 0.5*bij*fa_d / (r - shiftBN); - prefactor = -0.5*fa * ters_bij_d(zeta_ij,param); - if (eflag) eng = 0.5*bij*fa; -} - -/* ---------------------------------------------------------------------- - attractive term - use param_ij cutoff for rij test - use param_ijk cutoff for rik test -------------------------------------------------------------------------- */ - -void PairTersoffShift::attractive(Param *param, double prefactor, - double rsqij, double rsqik, - double *delrij, double *delrik, - double *fi, double *fj, double *fk) -{ - double rij_hat[3],rik_hat[3]; - double rij,rijinv,rik,rikinv; - - rij = sqrt(rsqij); - rijinv = 1.0/(rij - shiftBN); - vec3_scale(rijinv,delrij,rij_hat); - - rik = sqrt(rsqik); - rikinv = 1.0/(rik - shiftBN); - vec3_scale(rikinv,delrik,rik_hat); - - ters_zetaterm_d(prefactor,rij_hat,rij,rik_hat,rik,fi,fj,fk,param); -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::ters_fc(double r, Param *param) -{ - double ters_R = param->bigr; - double ters_D = param->bigd; - - if (r < ters_R-ters_D) return 1.0; - if (r > ters_R+ters_D) return 0.0; - return 0.5*(1.0 - sin(MY_PI2*(r - ters_R)/ters_D)); -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::ters_fc_d(double r, Param *param) -{ - double ters_R = param->bigr; - double ters_D = param->bigd; - - if (r < ters_R-ters_D) return 0.0; - if (r > ters_R+ters_D) return 0.0; - return -(MY_PI4/ters_D) * cos(MY_PI2*(r - ters_R)/ters_D); -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::ters_fa(double r, Param *param) -{ - if (r > param->bigr + param->bigd) return 0.0; - return -param->bigb * exp(-param->lam2 * r) * ters_fc(r,param); -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::ters_fa_d(double r, Param *param) -{ - if (r > param->bigr + param->bigd) return 0.0; - return param->bigb * exp(-param->lam2 * r) * - (param->lam2 * ters_fc(r,param) - ters_fc_d(r,param)); -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::ters_bij(double zeta, Param *param) -{ - double tmp = param->beta * zeta; - if (tmp > param->c1) return 1.0/sqrt(tmp); - if (tmp > param->c2) - return (1.0 - pow(tmp,-param->powern) / (2.0*param->powern))/sqrt(tmp); - if (tmp < param->c4) return 1.0; - if (tmp < param->c3) - return 1.0 - pow(tmp,param->powern)/(2.0*param->powern); - return pow(1.0 + pow(tmp,param->powern), -1.0/(2.0*param->powern)); -} - -/* ---------------------------------------------------------------------- */ - -double PairTersoffShift::ters_bij_d(double zeta, Param *param) -{ - double tmp = param->beta * zeta; - if (tmp > param->c1) return param->beta * -0.5*pow(tmp,-1.5); - if (tmp > param->c2) - return param->beta * (-0.5*pow(tmp,-1.5) * - // error in negligible 2nd term fixed 9/30/2015 - // (1.0 - 0.5*(1.0 + 1.0/(2.0*param->powern)) * - (1.0 - (1.0 + 1.0/(2.0*param->powern)) * - pow(tmp,-param->powern))); - if (tmp < param->c4) return 0.0; - if (tmp < param->c3) - return -0.5*param->beta * pow(tmp,param->powern-1.0); - - double tmp_n = pow(tmp,param->powern); - return -0.5 * pow(1.0+tmp_n, -1.0-(1.0/(2.0*param->powern)))*tmp_n / zeta; -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::ters_zetaterm_d(double prefactor, - double *rij_hat, double rij, - double *rik_hat, double rik, - double *dri, double *drj, double *drk, - Param *param) -{ - double gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp; - double dcosdri[3],dcosdrj[3],dcosdrk[3]; - - fc = ters_fc(rik,param); - dfc = ters_fc_d(rik,param); - if (param->powermint == 3) tmp = pow(param->lam3 * (rij-rik),3.0); - else tmp = param->lam3 * (rij-rik); - - if (tmp > 69.0776) ex_delr = 1.e30; - else if (tmp < -69.0776) ex_delr = 0.0; - else ex_delr = exp(tmp); - - if (param->powermint == 3) - ex_delr_d = 3.0*pow(param->lam3,3.0) * pow(rij-rik,2.0)*ex_delr; - else ex_delr_d = param->lam3 * ex_delr; - - cos_theta = vec3_dot(rij_hat,rik_hat); - gijk = ters_gijk(cos_theta,param); - gijk_d = ters_gijk_d(cos_theta,param); - costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk); - - // compute the derivative wrt Ri - // dri = -dfc*gijk*ex_delr*rik_hat; - // dri += fc*gijk_d*ex_delr*dcosdri; - // dri += fc*gijk*ex_delr_d*(rik_hat - rij_hat); - - vec3_scale(-dfc*gijk*ex_delr,rik_hat,dri); - vec3_scaleadd(fc*gijk_d*ex_delr,dcosdri,dri,dri); - vec3_scaleadd(fc*gijk*ex_delr_d,rik_hat,dri,dri); - vec3_scaleadd(-fc*gijk*ex_delr_d,rij_hat,dri,dri); - vec3_scale(prefactor,dri,dri); - - // compute the derivative wrt Rj - // drj = fc*gijk_d*ex_delr*dcosdrj; - // drj += fc*gijk*ex_delr_d*rij_hat; - - vec3_scale(fc*gijk_d*ex_delr,dcosdrj,drj); - vec3_scaleadd(fc*gijk*ex_delr_d,rij_hat,drj,drj); - vec3_scale(prefactor,drj,drj); - - // compute the derivative wrt Rk - // drk = dfc*gijk*ex_delr*rik_hat; - // drk += fc*gijk_d*ex_delr*dcosdrk; - // drk += -fc*gijk*ex_delr_d*rik_hat; - - vec3_scale(dfc*gijk*ex_delr,rik_hat,drk); - vec3_scaleadd(fc*gijk_d*ex_delr,dcosdrk,drk,drk); - vec3_scaleadd(-fc*gijk*ex_delr_d,rik_hat,drk,drk); - vec3_scale(prefactor,drk,drk); -} - -/* ---------------------------------------------------------------------- */ - -void PairTersoffShift::costheta_d(double *rij_hat, double rij, - double *rik_hat, double rik, - double *dri, double *drj, double *drk) -{ - // first element is devative wrt Ri, second wrt Rj, third wrt Rk - - double cos_theta = vec3_dot(rij_hat,rik_hat); - - vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj); - vec3_scale(1.0/(rij-shiftBN),drj,drj); - vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk); - vec3_scale(1.0/(rik-shiftBN),drk,drk); - vec3_add(drj,drk,dri); - vec3_scale(-1.0,dri,dri); } diff --git a/src/USER-MISC/pair_tersoff_shift.h b/src/USER-MISC/pair_tersoff_shift.h index 6b75d5787c..82e5c86171 100644 --- a/src/USER-MISC/pair_tersoff_shift.h +++ b/src/USER-MISC/pair_tersoff_shift.h @@ -18,117 +18,28 @@ PairStyle(tersoff/shift,PairTersoffShift) #else #ifndef LMP_PAIR_TERSOFF_SHIFT_H -#define LMP_PAIR_TERSOFF_SHIFT_H +#define LMP_PAIR_TERSOFF_SHFIT_H -#include "pair.h" +#include "pair_tersoff.h" namespace LAMMPS_NS { -class PairTersoffShift : public Pair { +class PairTersoffShift : public PairTersoff { public: PairTersoffShift(class LAMMPS *); - virtual ~PairTersoffShift(); - virtual void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - virtual void init_style(); - double init_one(int, int); + ~PairTersoffShift() {} +// void settings(int, char **); - static const int NPARAMS_PER_LINE = 17; - - protected: - struct Param { - double lam1,lam2,lam3; - double c,d,h; - double gamma,powerm; - double powern,beta; - double biga,bigb,bigd,bigr; - double cut,cutsq; - double c1,c2,c3,c4; - int ielement,jelement,kelement; - int powermint; - double Z_i,Z_j; // added for TersoffZBL - double ZBLcut,ZBLexpscale; - double c5,ca1,ca4; // added for TersoffMOD - double powern_del; - double c0; // added for TersoffMODC - }; - - Param *params; // parameter set for an I-J-K interaction - char **elements; // names of unique elements - int ***elem2param; // mapping from element triplets to parameters - int *map; // mapping from atom types to elements - double cutmax; // max cutoff for all elements - int nelements; // # of unique elements - int nparams; // # of stored parameter sets - int maxparam; // max # of parameter sets - int maxshort; // size of short neighbor list array - int *neighshort; // short neighbor list array - double shiftBN,shiftCC; // the values for shifting the BN or C lattice - - virtual void allocate(); - virtual void read_file(char *); - virtual void setup_params(); - virtual void repulsive(Param *, double, double &, int, double &); - virtual double zeta(Param *, double, double, double *, double *); - virtual void force_zeta(Param *, double, double, double &, - double &, int, double &); - void attractive(Param *, double, double, double, double *, double *, - double *, double *, double *); - - virtual double ters_fc(double, Param *); - virtual double ters_fc_d(double, Param *); - virtual double ters_fa(double, Param *); - virtual double ters_fa_d(double, Param *); - virtual double ters_bij(double, Param *); - virtual double ters_bij_d(double, Param *); - - virtual void ters_zetaterm_d(double, double *, double, double *, double, - double *, double *, double *, Param *); - void costheta_d(double *, double, double *, double, - double *, double *, double *); - - // inlined functions for efficiency - - inline double ters_gijk(const double costheta, - const Param * const param) const { - const double ters_c = param->c * param->c; - const double ters_d = param->d * param->d; - const double hcth = param->h - costheta; - - return param->gamma*(1.0 + ters_c/ters_d - ters_c / (ters_d + hcth*hcth)); - } - - inline double ters_gijk_d(const double costheta, - const Param * const param) const { - const double ters_c = param->c * param->c; - const double ters_d = param->d * param->d; - const double hcth = param->h - costheta; - const double numerator = -2.0 * ters_c * hcth; - const double denominator = 1.0/(ters_d + hcth*hcth); - return param->gamma*numerator*denominator*denominator; - } - - inline double vec3_dot(const double x[3], const double y[3]) const { - return x[0]*y[0] + x[1]*y[1] + x[2]*y[2]; - } - - inline void vec3_add(const double x[3], const double y[3], - double * const z) const { - z[0] = x[0]+y[0]; z[1] = x[1]+y[1]; z[2] = x[2]+y[2]; - } - - inline void vec3_scale(const double k, const double x[3], - double y[3]) const { - y[0] = k*x[0]; y[1] = k*x[1]; y[2] = k*x[2]; - } - - inline void vec3_scaleadd(const double k, const double x[3], - const double y[3], double * const z) const { - z[0] = k*x[0]+y[0]; - z[1] = k*x[1]+y[1]; - z[2] = k*x[2]+y[2]; - } +// protected: +// virtual void repulsive(Param *, double, double &, int, double &); +// virtual double zeta(Param *, double, double, double *, double *); +// virtual void force_zeta(Param *, double, double, double &, +// double &, int, double &); +// void attractive(Param *, double, double, double, double *, double *, +// double *, double *, double *); +// void costheta_d(double *, double, double *, double, +// double *, double *, double *); +// }; } @@ -138,29 +49,9 @@ class PairTersoffShift : public Pair { /* ERROR/WARNING messages: -E: Illegal ... command +E: Pair tersoff/zbl requires metal or real units -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: Pair style Tersoff requires atom IDs - -This is a requirement to use the Tersoff potential. - -E: Pair style Tersoff requires newton pair on - -See the newton command. This is a restriction to use the Tersoff -potential. - -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. +This is a current restriction of this pair potential. E: Cannot open Tersoff potential file %s @@ -176,12 +67,4 @@ E: Illegal Tersoff parameter One or more of the coefficients defined in the potential file is invalid. -E: Potential file has duplicate entry - -The potential file has more than one entry for the same element. - -E: Potential file is missing an entry - -The potential file does not have a needed entry. - */