diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst index c5782f5e04..f902b40b29 100644 --- a/doc/src/Commands_pair.rst +++ b/doc/src/Commands_pair.rst @@ -269,6 +269,7 @@ OPT. * :doc:`spin/neel ` * :doc:`srp ` * :doc:`sw (giko) ` + * :doc:`sw/angle/table ` * :doc:`sw/mod (o) ` * :doc:`table (gko) ` * :doc:`table/rx (k) ` @@ -279,6 +280,7 @@ OPT. * :doc:`tersoff/table (o) ` * :doc:`tersoff/zbl (gko) ` * :doc:`thole ` + * :doc:`threebody/table ` * :doc:`tip4p/cut (o) ` * :doc:`tip4p/long (o) ` * :doc:`tip4p/long/soft (o) ` diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst index 2bcd66590d..7e9414cee9 100644 --- a/doc/src/pair_style.rst +++ b/doc/src/pair_style.rst @@ -348,6 +348,7 @@ accelerated styles exist. * :doc:`spin/neel ` - * :doc:`srp ` - * :doc:`sw ` - Stillinger-Weber 3-body potential +* :doc:`sw/angle/table ` - Stillinger-Weber potential with tabulated angular term * :doc:`sw/mod ` - modified Stillinger-Weber 3-body potential * :doc:`table ` - tabulated pair potential * :doc:`table/rx ` - @@ -358,6 +359,7 @@ accelerated styles exist. * :doc:`tersoff/table ` - * :doc:`tersoff/zbl ` - Tersoff/ZBL 3-body potential * :doc:`thole ` - Coulomb interactions with thole damping +* :doc:`threebody/table ` - generic tabulated three-body potential * :doc:`tip4p/cut ` - Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long ` - long-range Coulomb for TIP4P water w/out LJ * :doc:`tip4p/long/soft ` - diff --git a/doc/src/pair_sw_angle_table.rst b/doc/src/pair_sw_angle_table.rst new file mode 100644 index 0000000000..6431917d67 --- /dev/null +++ b/doc/src/pair_sw_angle_table.rst @@ -0,0 +1,311 @@ +.. index:: pair_style sw/angle/table + +pair_style sw/angle/table command +================================= + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style + +* style = *sw/angle/table* + + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style sw/angle/table + pair_coeff * * spce.sw type + +Used in example input script: + + .. parsed-literal:: + + examples/PACKAGES/manybody_table/in.spce_sw + + +Description +""""""""""" + +The *sw/angle/table* style is a modification of the original +:doc:`pair_style sw `. It has been developed for coarse-grained +simulations (of water) (:ref:`Scherer1 `), but can be employed +for all kinds of systems. It computes a modified 3-body +:ref:`Stillinger-Weber ` potential for the energy E of a +system of atoms as + +.. math:: + + E & = \sum_i \sum_{j > i} \phi_2 (r_{ij}) + + \sum_i \sum_{j \neq i} \sum_{k > j} + \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) \\ + \phi_2(r_{ij}) & = A_{ij} \epsilon_{ij} \left[ B_{ij} (\frac{\sigma_{ij}}{r_{ij}})^{p_{ij}} - + (\frac{\sigma_{ij}}{r_{ij}})^{q_{ij}} \right] + \exp \left( \frac{\sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) \\ + \phi_3(r_{ij},r_{ik},\theta_{ijk}) & = f^{\textrm{3b}}\left(\theta_{ijk}\right) + \exp \left( \frac{\gamma_{ij} \sigma_{ij}}{r_{ij} - a_{ij} \sigma_{ij}} \right) + \exp \left( \frac{\gamma_{ik} \sigma_{ik}}{r_{ik} - a_{ik} \sigma_{ik}} \right) + +where :math:`\phi_2` is a two-body term and :math:`\phi_3` is a +three-body term. The summations in the formula are over all neighbors J +and K of atom I within a cutoff distance :math:`a \sigma`. In contrast +to the original *sw* style, *sw/angle/table* allows for a flexible +three-body term :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` which +is read in as a tabulated interaction. It can be parameterized with the +csg_fmatch app of VOTCA as available at: +https://gitlab.mpcdf.mpg.de/votca/votca. + +Only a single pair_coeff command is used with the *sw/angle/table* style +which specifies a modified Stillinger-Weber potential file with +parameters for all needed elements. These are mapped to LAMMPS atom +types by specifying N_el additional arguments after the ".sw" filename +in the pair_coeff command, where N_el is the number of LAMMPS atom +types: + +* ".sw" filename +* N_el element names = mapping of SW elements to atom types + +See the :doc:`pair_coeff ` page for alternate ways to +specify the path for the potential file. + +As an example, imagine a file SiC.sw has Stillinger-Weber values for Si +and C. If your LAMMPS simulation has 4 atoms types and you want the +first 3 to be Si, and the fourth to be C, you would use the following +pair_coeff command: + +.. code-block:: LAMMPS + + pair_coeff * * SiC.sw Si Si Si C + +The first 2 arguments must be \* \* so as to span all LAMMPS atom types. +The first three Si arguments map LAMMPS atom types 1,2,3 to the Si +element in the SW file. The final C argument maps LAMMPS atom type 4 to +the C element in the SW file. If a mapping value is specified as NULL, +the mapping is not performed. This can be used when a *sw/angle/table* +potential is used as part of the *hybrid* pair style. The NULL values +are placeholders for atom types that will be used with other potentials. + +The (modified) Stillinger-Weber files have a ".sw" suffix. Lines that +are not blank or comments (starting with #) define parameters for a +triplet of elements. The parameters in a single entry correspond to the +two-body and three-body coefficients in the formula above. Here, also +the suffix ".sw" is used though the original Stillinger-Weber file +format is supplemented with four additional lines per parameter block to +specify the tabulated three-body interaction. A single entry then +contains: + +* element 1 (the center atom in a 3-body interaction) +* element 2 +* element 3 +* :math:`\epsilon` (energy units) +* :math:`\sigma` (distance units) +* a +* :math:`\lambda` +* :math:`\gamma` +* :math:`\cos\theta_0` +* A +* B +* p +* q +* tol +* filename +* keyword +* style +* N + +The A, B, p, and q parameters are used only for two-body interactions. +The :math:`\lambda` and :math:`\cos\theta_0` parameters, only used for +three-body interactions in the original Stillinger-Weber style, are read +in but ignored in this modified pair style. The :math:`\epsilon` +parameter is only used for two-body interactions in this modified pair +style and not for the three-body terms. The :math:`\sigma` and *a* +parameters are used for both two-body and three-body +interactions. :math:`\gamma` is used only in the three-body +interactions, but is defined for pairs of atoms. The non-annotated +parameters are unitless. + +LAMMPS introduces an additional performance-optimization parameter tol +that is used for both two-body and three-body interactions. In the +Stillinger-Weber potential, the interaction energies become negligibly +small at atomic separations substantially less than the theoretical +cutoff distances. LAMMPS therefore defines a virtual cutoff distance +based on a user defined tolerance tol. The use of the virtual cutoff +distance in constructing atom neighbor lists can significantly reduce +the neighbor list sizes and therefore the computational cost. LAMMPS +provides a *tol* value for each of the three-body entries so that they +can be separately controlled. If tol = 0.0, then the standard +Stillinger-Weber cutoff is used. + +The additional parameters *filename*, *keyword*, *style*, and *N* refer +to the tabulated angular potential +:math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. The tabulated angular +potential has to be of the format as used in the :doc:`angle_style table +` command: + +An interpolation tables of length *N* is created. The interpolation is +done in one of 2 *styles*: *linear* or *spline*. For the *linear* +style, the angle is used to find 2 surrounding table values from which +an energy or its derivative is computed by linear interpolation. For the +*spline* style, a cubic spline coefficients are computed and stored at +each of the *N* values in the table. The angle is used to find the +appropriate set of coefficients which are used to evaluate a cubic +polynomial which computes the energy or derivative. + +The *filename* specifies the file containing the tabulated energy and +derivative values of :math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)`. +The *keyword* then specifies a section of the file. The format of this +file is as follows (without the parenthesized comments): + +.. parsed-literal:: + + # Angle potential for harmonic (one or more comment or blank lines) + + HAM (keyword is the first text on line) + N 181 FP 0 0 EQ 90.0 (N, FP, EQ parameters) + (blank line) + 1 0.0 200.5 2.5 (index, angle, energy, derivative) + 2 1.0 198.0 2.5 + ... + 181 180.0 0.0 0.0 + +A section begins with a non-blank line whose first character is not a +"#"; blank lines or lines starting with "#" can be used as comments +between sections. The first line begins with a keyword which identifies +the section. The next line lists (in any order) one or more parameters +for the table. Each parameter is a keyword followed by one or more +numeric values. + +The parameter "N" is required and its value is the number of table +entries that follow. Note that this may be different than the *N* +specified in the Stillinger-Weber potential file. Let Nsw = *N* in the +".sw" file, and Nfile = "N" in the tabulated angular file. What LAMMPS +does is a preliminary interpolation by creating splines using the Nfile +tabulated values as nodal points. It uses these to interpolate as +needed to generate energy and derivative values at Ntable different +points. The resulting tables of length Nsw are then used as described +above, when computing energy and force for individual angles and their +atoms. This means that if you want the interpolation tables of length +Nsw to match exactly what is in the tabulated file (with effectively no +preliminary interpolation), you should set Nsw = Nfile. + +The "FP" parameter is optional. If used, it is followed by two values +fplo and fphi, which are the second derivatives at the innermost and +outermost angle settings. These values are needed by the spline +construction routines. If not specified by the "FP" parameter, they are +estimated (less accurately) by the first two and last two derivative +values in the table. + +The "EQ" parameter is also optional. If used, it is followed by a the +equilibrium angle value, which is used, for example, by the :doc:`fix +shake ` command. If not used, the equilibrium angle is set to +180.0. + +Following a blank line, the next N lines of the angular table file list +the tabulated values. On each line, the first value is the index from 1 +to N, the second value is the angle value (in degrees), the third value +is the energy (in energy units), and the fourth is -dE/d(theta) (also in +energy units). The third term is the energy of the 3-atom configuration +for the specified angle. The last term is the derivative of the energy +with respect to the angle (in degrees, not radians). Thus the units of +the last term are still energy, not force. The angle values must +increase from one line to the next. The angle values must also begin +with 0.0 and end with 180.0, i.e. span the full range of possible +angles. + +Note that one angular potential file can contain many sections, each +with a tabulated potential. LAMMPS reads the file section by section +until it finds one that matches the specified *keyword* of appropriate +section of the ".sw" file. + +The Stillinger-Weber potential file must contain entries for all the +elements listed in the pair_coeff command. It can also contain entries +for additional elements not being used in a particular simulation; +LAMMPS ignores those entries. + +For a single-element simulation, only a single entry is required +(e.g. SiSiSi). For a two-element simulation, the file must contain 8 +entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that +specify SW parameters for all permutations of the two elements +interacting in three-body configurations. Thus for 3 elements, 27 +entries would be required, etc. + +As annotated above, the first element in the entry is the center atom in +a three-body interaction. Thus an entry for SiCC means a Si atom with 2 +C atoms as neighbors. The parameter values used for the two-body +interaction come from the entry where the second and third elements are +the same. Thus the two-body parameters for Si interacting with C, comes +from the SiCC entry. The three-body angular potential +:math:`f^{\textrm{3b}}\left(\theta_{ijk}\right)` can in principle be +specific to the three elements of the configuration. However, the user +must ensure that it makes physically sense. Note also that the function +:math:`\phi_3` contains two exponential screening factors with parameter +values from the ij pair and ik pairs. So :math:`\phi_3` for a C atom +bonded to a Si atom and a second C atom will depend on the three-body +parameters for the CSiC entry, and also on the two-body parameters for +the CCC and CSiSi entries. Since the order of the two neighbors is +arbitrary, the three-body parameters and the tabulated angular potential +for entries CSiC and CCSi should be the same. Similarly, the two-body +parameters for entries SiCC and CSiSi should also be the same. The +parameters used only for two-body interactions (A, B, p, and q) in +entries whose second and third element are different (e.g. SiCSi) are +not used for anything and can be set to 0.0 if desired. This is also +true for the parameters in :math:`\phi_3` that are taken from the ij and +ik pairs (:math:`\sigma`, *a*, :math:`\gamma`) + +Additional input files and reference data can be found at: +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-tutorials/spce/3body_sw + +---------- + +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, but not for the tabulated +angular 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 MANYBODY 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 :doc:`newton ` setting to be "on" +for pair interactions. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`pair_style sw `, :doc:`pair_style threebody/table ` + + +---------- + +.. _Stillinger3: + +**(Stillinger)** Stillinger and Weber, Phys Rev B, 31, 5262 (1985). + +.. _Scherer1: + +**(Scherer1)** C. Scherer and D. Andrienko, Phys. Chem. Chem. Phys. 20, 22387-22394 (2018). + diff --git a/doc/src/pair_threebody_table.rst b/doc/src/pair_threebody_table.rst new file mode 100644 index 0000000000..68661270c9 --- /dev/null +++ b/doc/src/pair_threebody_table.rst @@ -0,0 +1,281 @@ +.. index:: pair_style threebody/table + +pair_style threebody/table command +================================== + +Syntax +"""""" + +.. code-block:: LAMMPS + + pair_style style + +* style = *threebody/table* + + +Examples +"""""""" + +.. code-block:: LAMMPS + + pair_style threebody/table + pair_coeff * * spce2.3b type1 type2 + + pair_style hybrid/overlay table linear 1200 threebody/table + pair_coeff 1 1 table table_CG_CG.txt VOTCA + pair_coeff * * threebody/table spce.3b type + +Used in example input scripts: + + .. parsed-literal:: + + examples/PACKAGES/manybody_table/in.spce + examples/PACKAGES/manybody_table/in.spce2 + +Description +""""""""""" + +The *threebody/table* style is a pair style for generic tabulated +three-body interactions. It has been developed for (coarse-grained) +simulations (of water) with Kernel-based machine learning (ML) +potentials (:ref:`Scherer2 `). As for many other MANYBODY +package pair styles the energy of a system is computed as a sum over +three-body terms: + +.. math:: + + E = \sum_i \sum_{j \neq i} \sum_{k > j} \phi_3 (r_{ij}, r_{ik}, \theta_{ijk}) + +The summations in the formula are over all neighbors J and K of atom I +within a cutoff distance :math:`cut`. In contrast to the +Stillinger-Weber potential, all forces are not calculated analytically, +but read in from a three-body force/energy table which can be generated +with the csg_ml app of VOTCA as available at: +https://gitlab.mpcdf.mpg.de/votca/votca. + +Only a single pair_coeff command is used with the *threebody/table* +style which specifies a threebody potential (".3b") file with parameters +for all needed elements. These are then mapped to LAMMPS atom types by +specifying N_el additional arguments after the ".3b" filename in the +pair_coeff command, where N_el is the number of LAMMPS atom types: + +* ".3b" filename +* N_el element names = mapping of threebody elements to atom types + +See the :doc:`pair_coeff ` page for alternate ways to +specify the path for the potential file. + +As an example, imagine a file SiC.3b has three-body values for Si and C. +If your LAMMPS simulation has 4 atoms types and you want the first 3 to +be Si, and the fourth to be C, you would use the following pair_coeff +command: + +.. code-block:: LAMMPS + + pair_coeff * * SiC.3b Si Si Si C + +The first 2 arguments must be \* \* so as to span all LAMMPS atom types. +The first three Si arguments map LAMMPS atom types 1,2,3 to the Si +element in the ".3b" file. The final C argument maps LAMMPS atom type 4 +to the C element in the threebody file. If a mapping value is specified +as NULL, the mapping is not performed. This can be used when a +*threebody/table* potential is used as part of the *hybrid* pair style. +The NULL values are placeholders for atom types that will be used with +other potentials. + +The three-body files have a ".3b" suffix. Lines that are not blank or +comments (starting with #) define parameters for a triplet of +elements. The parameters in a single entry specify to the (three-body) +cutoff distance and the tabulated three-body interaction. A single entry +then contains: + +* element 1 (the center atom in a 3-body interaction) +* element 2 +* element 3 +* cut (distance units) +* filename +* keyword +* style +* N + +The parameter :math:`cut` is the (three-body) cutoff distance. When set +to 0, no interaction is calculated for this element triplet. The +parameters *filename*, *keyword*, *style*, and *N* refer to the +tabulated three-body potential. + +The tabulation is done on a three-dimensional grid of the two distances +:math:`r_{ij}` and :math:`r_{ik}` as well as the angle +:math:`\theta_{ijk}` which is constructed in the following way. There +are two different cases. If element 2 and element 3 are of the same +type (e.g. SiCC), the distance :math:`r_{ij}` is varied in "N" steps +from rmin to rmax and the distance :math:`r_{ik}` is varied from +:math:`r_{ij}` to rmax. This can be done, due to the symmetry of the +triplet. If element 2 and element 3 are not of the same type +(e.g. SiCSi), there is no additional symmetry and the distance +:math:`r_{ik}` is also varied from rmin to rmax in "N" steps. The angle +:math:`\theta_{ijk}` is always varied in "2N" steps from (0.0 + +180.0/(4N)) to (180.0 - 180.0/(4N)). Therefore, the total number of +table entries is "M = N * N * (N+1)" for the symmetric (element 2 and +element 3 are of the same type) and "M = 2 * N * N * N" for the general +case (element 2 and element 3 are not of the same type). + +The forces on all three particles I, J, and K of a triplet of this type +of three-body interaction potential (:math:`\phi_3 (r_{ij}, r_{ik}, +\theta_{ijk})`) lie within the plane defined by the three inter-particle +distance vectors :math:`{\mathbf r}_{ij}`, :math:`{\mathbf r}_{ik}`, and +:math:`{\mathbf r}_{jk}`. This property is used to project the forces +onto the inter-particle distance vectors as follows + +.. math:: + + \begin{pmatrix} + {\mathbf f}_{i} \\ + {\mathbf f}_{j} \\ + {\mathbf f}_{k} \\ + \end{pmatrix} = + \begin{pmatrix} + f_{i1} & f_{i2} & 0 \\ + f_{j1} & 0 & f_{j2} \\ + 0 & f_{k1} & f_{k2} \\ + \end{pmatrix} + \begin{pmatrix} + {\mathbf r}_{ij} \\ + {\mathbf r}_{ik} \\ + {\mathbf r}_{jk} \\ + \end{pmatrix} + +and then tabulate the 6 force constants :math:`f_{i1}`, :math:`f_{i2}`, +:math:`f_{j1}`, :math:`f_{j2}`, :math:`f_{k1}`, and :math:`f_{k2}`, as +well as the energy of a triplet e. Due to symmetry reasons, the +following relations hold: :math:`f_{i1}=-f_{j1}`, +:math:`f_{i2}=-f_{k1}`, and :math:`f_{j2}=-f_{k2}`. As in this pair +style the forces are read in directly, a correct MD simulation is also +performed in the case that the triplet energies are set to e=0. + +The *filename* specifies the file containing the tabulated energy and +derivative values of :math:`\phi_3 (r_{ij}, r_{ik}, \theta_{ijk})`. The +*keyword* then specifies a section of the file. The format of this file +is as follows (without the parenthesized comments): + +.. parsed-literal:: + + # Tabulated three-body potential for spce water (one or more comment or blank lines) + + ENTRY1 (keyword is the first text on line) + N 12 rmin 2.55 rmax 3.65 (N, rmin, rmax parameters) + (blank line) + 1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8 0.0 (index, r_ij, r_ik, theta, f_i1, f_i2, f_j1, f_j2, f_k1, f_k2, e) + 2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95 0.0 + ... + 1872 3.65 3.65 176.25 -0.00215132 -0.00412886 0.00215137 0.00111754 0.00412895 -0.00111757 0.0 + +A section begins with a non-blank line whose first character is not a +"#"; blank lines or lines starting with "#" can be used as comments +between sections. The first line begins with a keyword which identifies +the section. The next line lists (in any order) one or more parameters +for the table. Each parameter is a keyword followed by one or more +numeric values. + +The parameter "N" is required. It should be the same than the parameter +"N" of the ".3b" file, otherwise its value is overwritten. "N" +determines the number of table entries "M" that follow: "M = N * N * +(N+1)" (symmetric triplet, e.g. SiCC) or "M = 2 * N * N * N" (asymmetric +triplet, e.g. SiCSi). Therefore "M = 12 * 12 * 13 = 1872" in the above +symmetric example. The parameters "rmin" and "rmax" are also required +and determine the minimum and maximum of the inter-particle distances +:math:`r_{ij}` and :math:`r_{ik}`. + +Following a blank line, the next M lines of the angular table file list +the tabulated values. On each line, the first value is the index from 1 +to M, the second value is the distance :math:`r_{ij}`, the third value +is the distance :math:`r_{ik}`, the fourth value is the angle +:math:`\theta_{ijk})`, the next six values are the force constants +:math:`f_{i1}`, :math:`f_{i2}`, :math:`f_{j1}`, :math:`f_{j2}`, +:math:`f_{k1}`, and :math:`f_{k2}`, and the last value is the energy e. + +Note that one three-body potential file can contain many sections, each +with a tabulated potential. LAMMPS reads the file section by section +until it finds one that matches the specified *keyword* of appropriate +section of the ".3b" file. + +At the moment, only the *style* *linear* is allowed and +implemented. After reading in the force table, it is internally stored +in LAMMPS as a lookup table. For each triplet configuration occurring in +the simulation within the cutoff distance, the next nearest tabulated +triplet configuration is looked up. No interpolation is done. This +allows for a very efficient force calculation with the stored force +constants and energies. Due to the know table structure, the lookup can +be done efficiently. It has been tested (:ref:`Scherer2 `) +that with a reasonably small bin size, the accuracy and speed is +comparable to that of a Stillinger-Weber potential with tabulated +three-body interactions (:doc:`pair_style sw/angle/table +`) while the table format of this pair style allows +for more flexible three-body interactions. + +As for the Stillinger-Weber potential, the three-body potential file +must contain entries for all the elements listed in the pair_coeff +command. It can also contain entries for additional elements not being +used in a particular simulation; LAMMPS ignores those entries. + +For a single-element simulation, only a single entry is required +(e.g. SiSiSi). For a two-element simulation, the file must contain 8 +entries (for SiSiSi, SiSiC, SiCSi, SiCC, CSiSi, CSiC, CCSi, CCC), that +specify threebody parameters for all permutations of the two elements +interacting in three-body configurations. Thus for 3 elements, 27 +entries would be required, etc. + +As annotated above, the first element in the entry is the center atom in +a three-body interaction. Thus an entry for SiCC means a Si atom with 2 +C atoms as neighbors. The tabulated three-body forces can in principle +be specific to the three elements of the configuration. However, the +user must ensure that it makes physically sense. E.g., the tabulated +three-body forces for the entries CSiC and CCSi should be the same +exchanging :math:`r_{ij}` with r_{ik}, :math:`f_{j1}` with +:math:`f_{k1}`, and :math:`f_{j2}` with :math:`f_{k2}`. + +Additional input files and reference data can be found at: +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-tutorials/ml + +---------- + +Mixing, shift, table, tail correction, restart, rRESPA info +""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" + +As all interactions are tabulated, no mixing is performed. + +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 MANYBODY 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 :doc:`newton ` setting to be "on" +for pair interactions. + +Related commands +"""""""""""""""" + +:doc:`pair_coeff `, :doc:`pair sw/angle/table ` + + +---------- + +.. _Scherer2: + +**(Scherer2)** C. Scherer, R. Scheid, D. Andrienko, and T. Bereau, J. Chem. Theor. Comp. 16, 3194-3204 (2020). + diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt index 319d1b0a41..667d988433 100644 --- a/doc/utils/sphinx-config/false_positives.txt +++ b/doc/utils/sphinx-config/false_positives.txt @@ -94,6 +94,7 @@ amu Amzallag analytical Anders +Andrienko Andzelm Ang anglegrad @@ -239,6 +240,7 @@ benchmarking Bennet Berardi Beraun +Bereau berendsen Berendsen berger @@ -560,6 +562,7 @@ Crozier Cryst Crystallogr Csanyi +csg csh cshrc CSiC @@ -873,6 +876,7 @@ Eindhoven Eisenforschung Ejtehadi El +el elaplong elastance Electroneg @@ -1081,6 +1085,7 @@ fm fmackay fmag fmass +fmatch fmm fmt fmtlib @@ -2406,6 +2411,7 @@ Nstep Nsteplast Nstop nsub +Nsw Nswap nt Nt @@ -3036,6 +3042,7 @@ scalexz scaleyz Scalfi Schaik +Scheid Schilfgarde Schimansky Schiotz @@ -3213,6 +3220,7 @@ statvolt stdin stdio stdlib +stdout steelblue Stegailov Steinbach diff --git a/examples/PACKAGES/manybody_table/1-1-1.table 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0.0 +3455 3.65 3.65 168.75 -0.00211603 -0.00404799 0.00211605 0.00107292 0.004048 -0.00107292 0.0 +3456 3.65 3.65 176.25 -0.00215132 -0.00412886 0.00215137 0.00111754 0.00412895 -0.00111757 0.0 diff --git a/examples/PACKAGES/manybody_table/README b/examples/PACKAGES/manybody_table/README new file mode 100644 index 0000000000..385695e0e0 --- /dev/null +++ b/examples/PACKAGES/manybody_table/README @@ -0,0 +1,56 @@ +Three examples inputs for pair styles threebody/table (in.spce and +in.spce2) and sw/angle/table (in.spce_sw). All inputs are for the +simulation of coarse-grained SPC/E water. + +A water molecule is represented by one coarse-grained (CG) bead. + +For the two threebody/table examples the three-body (force) tables are +in the files 1-1-1.table and 1-1-2.table. These have been parametrized +with the kernel-based machine learning (ML) with the VOTCA package +(https://gitlab.mpcdf.mpg.de/votca/votca). For a example on the +parametrization, have a look at +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/guide +and +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml. + +In both cases, the parametrization is done according to a sample system, +using the three-body forces of a Stillinger-Weber potential with +tabulated angular forces (sw/angle/table) (see in.spce_sw). These then +are learned with the covariant meshing technique with the settings files +used in +https://gitlab.mpcdf.mpg.de/votca/votca/-/tree/master/csg-examples/ml/3body/with_binning. + +The first example, in.spce uses the LAMMPS data file (data.spce) with +the starting configuration of 1000 CG water molecules, and a threebody +file (spce.3b) which loads the 1-1-1.table file. + +A hybrid/overlay pair style is used to sum a tabulated pairwise +interaction (table_CG_CG.txt) with the tabulated threebody interactions. +The tabulated pair interaction is the effectively the same as in the +what is used by the in.spce_sw input using sw/angle/table pair style. + +IMPORTANT NOTE: The threebody tables are parameterized without storing +energies (the last column of the threebody table files is zero). This +is due to a current limitation of the paramerization procedure. + +This in.spce2 example uses the data.spce2 file and the threebody input +spce2.3b. This is essentially the same simulation as in in.spce only +the atom type of the first 100 CG water molecules has been changed from +1 to 2. This is done to demonstrate how to run a simulation with +different atom types. + +For this (artificial) two-element simulation, the threebody file now +contain 8 entries for: type1 type1 type1, type1 type1 type2, type1 type2 +type1, type1 type2 type2, type2 type1 type1, type2 type1 type2, type2 +type2 type1, type2 type2 type2. Each entry has the same structure as +above. However, entries where the second and the third element are +different require a different force table (1-1-2.table) instead of +(1-1-1.table). 1-1-2.table contains exactly the force constants as +1-1-1.table. However it has to have the asymmetric structure where both +interparticle distances (r_ij and r_ik) are varied from rmin to rmax and +therefore contains "M = 2 * N * N * N" (2 * 12 * 12 * 12 = 3456) +entries. + +The third example, in.spce_sw, contains the analytical twobody interactions +and replaces the threebody term of the Stillinger-Weber potential with an +angle/table style potential which is stored in the table_CG_CG_CG.txt file. diff --git a/examples/PACKAGES/manybody_table/data.spce b/examples/PACKAGES/manybody_table/data.spce new file mode 100644 index 0000000000..a56ab1b10c --- /dev/null +++ b/examples/PACKAGES/manybody_table/data.spce @@ -0,0 +1,1015 @@ +Data File for CG Water + +1000 atoms +1 atom types + +0 31.0648 xlo xhi +0 31.0648 ylo yhi +0 31.0648 zlo zhi + +Masses + +1 18.0154 + +Atoms + +1 1 18.26 24.7 15.77 +2 1 12.63 1.42 27.01 +3 1 10.39 29.11 13.56 +4 1 26.47 16.64 7.23 +5 1 10.66 23.41 27.33 +6 1 19.08 3.2 21.63 +7 1 11.17 26.19 1.44 +8 1 4.61 4.04 25.72 +9 1 4.61 22.91 8.33 +10 1 30.61 22.71 25.18 +11 1 6.38 18.92 16.87 +12 1 17.83 12.53 11.09 +13 1 14.89 2.43 22.44 +14 1 28.36 30.9 26.38 +15 1 25.73 28.56 8.32 +16 1 19.61 20.22 4.43 +17 1 25.96 30.32 24.22 +18 1 14.51 17.35 16.41 +19 1 30.23 17.26 10.71 +20 1 22.68 23.23 2.3 +21 1 10.89 15.76 14.33 +22 1 1.46 20.46 12.48 +23 1 12.73 19.57 2.71 +24 1 1.21 12.02 9.88 +25 1 2.63 14.4 23.71 +26 1 16.91 20.37 4.73 +27 1 28.02 7.7 30.08 +28 1 21.22 22.47 19.66 +29 1 14.0 28.15 0.14 +30 1 19.62 19.73 1.11 +31 1 28.29 24.36 10.15 +32 1 14.05 1.1 17.64 +33 1 12.2 23.75 24.83 +34 1 24.56 26.02 13.57 +35 1 12.13 8.39 7.17 +36 1 20.47 22.28 25.02 +37 1 11.06 7.63 24.11 +38 1 6.52 22.64 30.46 +39 1 16.51 24.78 18.58 +40 1 30.18 20.56 29.19 +41 1 25.26 7.8 25.98 +42 1 20.37 4.16 3.88 +43 1 18.85 27.34 27.83 +44 1 17.72 29.84 12.78 +45 1 19.26 14.48 19.38 +46 1 29.73 4.46 4.96 +47 1 9.52 26.27 30.33 +48 1 6.55 9.25 20.32 +49 1 10.49 1.91 23.31 +50 1 17.63 1.17 14.48 +51 1 1.56 25.17 4.69 +52 1 9.08 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19.32 24.95 +853 1 23.11 17.51 14.39 +854 1 25.37 14.39 26.26 +855 1 4.73 3.99 17.92 +856 1 28.53 17.74 8.3 +857 1 28.99 9.49 7.65 +858 1 11.37 3.77 18.66 +859 1 11.01 23.57 6.0 +860 1 7.29 17.47 30.27 +861 1 18.92 10.24 0.36 +862 1 22.76 24.44 27.3 +863 1 14.27 13.05 5.04 +864 1 3.42 14.59 30.9 +865 1 9.31 22.34 24.75 +866 1 25.78 16.96 15.63 +867 1 7.18 22.01 12.25 +868 1 5.0 18.29 28.57 +869 1 23.36 20.87 22.7 +870 1 13.16 10.8 10.17 +871 1 6.42 24.78 7.47 +872 1 28.86 3.89 20.92 +873 1 4.8 3.05 13.07 +874 1 27.07 3.53 5.63 +875 1 13.11 28.33 23.92 +876 1 14.84 13.88 20.8 +877 1 15.81 7.0 16.91 +878 1 23.41 25.39 20.56 +879 1 26.08 0.43 14.19 +880 1 6.28 17.41 19.28 +881 1 2.74 4.79 19.54 +882 1 20.98 26.42 10.11 +883 1 24.18 28.48 29.18 +884 1 12.74 29.99 12.8 +885 1 27.22 16.82 18.13 +886 1 2.08 19.98 18.27 +887 1 22.0 23.67 17.16 +888 1 17.83 3.01 29.13 +889 1 9.59 26.62 13.51 +890 1 11.48 2.18 13.45 +891 1 13.57 15.29 26.47 +892 1 1.72 0.72 9.92 +893 1 2.14 30.76 17.27 +894 1 17.9 15.88 1.47 +895 1 13.47 5.84 28.76 +896 1 8.96 22.14 21.0 +897 1 12.96 24.15 0.94 +898 1 26.13 23.25 8.89 +899 1 6.01 28.65 6.08 +900 1 22.88 20.21 6.1 +901 1 30.34 20.77 10.49 +902 1 12.19 28.16 10.6 +903 1 5.8 5.33 30.84 +904 1 29.83 26.29 15.91 +905 1 18.28 0.14 5.58 +906 1 1.91 17.34 5.88 +907 1 24.05 18.42 22.53 +908 1 10.82 21.55 3.57 +909 1 11.29 26.73 5.6 +910 1 21.34 14.41 3.22 +911 1 12.61 18.99 24.17 +912 1 25.02 18.6 25.9 +913 1 29.0 21.05 13.14 +914 1 17.72 27.28 30.27 +915 1 30.56 24.81 23.12 +916 1 17.09 20.05 24.02 +917 1 7.35 6.83 21.31 +918 1 3.39 22.32 21.05 +919 1 2.28 29.8 30.23 +920 1 5.29 25.66 14.8 +921 1 26.16 30.72 21.04 +922 1 21.63 6.32 11.68 +923 1 15.45 18.06 4.65 +924 1 5.76 28.33 24.04 +925 1 15.08 29.21 16.09 +926 1 18.76 6.14 6.94 +927 1 22.31 30.25 26.46 +928 1 18.49 22.04 30.93 +929 1 11.15 16.42 9.89 +930 1 4.34 7.98 30.25 +931 1 9.29 29.92 8.58 +932 1 22.97 27.09 8.04 +933 1 20.71 16.7 15.75 +934 1 30.36 7.49 5.24 +935 1 29.56 19.54 0.83 +936 1 30.71 14.04 20.91 +937 1 19.36 4.06 27.14 +938 1 23.41 10.8 2.14 +939 1 1.51 1.32 0.44 +940 1 8.16 14.39 1.63 +941 1 20.66 6.74 4.62 +942 1 20.78 26.26 3.85 +943 1 5.11 15.12 21.64 +944 1 12.53 20.03 17.67 +945 1 28.63 18.4 12.56 +946 1 1.95 21.69 8.08 +947 1 21.53 0.93 7.84 +948 1 2.69 22.51 17.17 +949 1 19.29 22.12 6.05 +950 1 23.68 2.14 11.01 +951 1 27.14 17.8 3.72 +952 1 2.22 14.81 3.31 +953 1 23.1 6.43 14.62 +954 1 0.22 12.59 3.57 +955 1 13.21 22.86 3.67 +956 1 13.45 2.1 20.14 +957 1 12.52 17.12 0.46 +958 1 3.07 27.45 9.03 +959 1 15.33 10.95 11.78 +960 1 0.05 4.26 9.75 +961 1 23.05 16.98 24.69 +962 1 16.15 16.28 6.51 +963 1 30.05 28.87 9.61 +964 1 6.67 29.5 16.95 +965 1 21.95 14.44 14.94 +966 1 22.58 22.47 30.33 +967 1 21.34 19.29 9.9 +968 1 29.31 21.79 20.79 +969 1 5.55 2.56 30.23 +970 1 25.88 3.17 22.22 +971 1 22.38 18.32 30.08 +972 1 6.27 19.24 8.86 +973 1 0.34 24.29 1.49 +974 1 20.49 24.13 0.25 +975 1 2.94 1.41 2.74 +976 1 24.88 25.38 7.35 +977 1 28.18 14.89 14.6 +978 1 7.84 30.36 4.39 +979 1 14.54 9.59 14.4 +980 1 27.63 12.3 15.83 +981 1 11.15 14.17 27.97 +982 1 25.27 20.88 8.35 +983 1 17.06 14.76 27.78 +984 1 3.9 14.79 15.06 +985 1 13.81 3.82 17.03 +986 1 28.55 24.1 26.15 +987 1 29.28 21.79 15.76 +988 1 15.05 30.12 27.83 +989 1 15.42 3.77 6.76 +990 1 22.65 12.12 11.24 +991 1 11.29 4.96 2.18 +992 1 2.15 7.43 7.57 +993 1 30.21 10.13 26.21 +994 1 24.42 22.18 4.42 +995 1 8.68 14.72 22.08 +996 1 23.1 6.9 27.1 +997 1 18.71 27.2 21.72 +998 1 14.12 12.7 30.76 +999 1 18.81 6.5 10.98 +1000 1 26.66 15.4 4.83 diff --git a/examples/PACKAGES/manybody_table/in.spce b/examples/PACKAGES/manybody_table/in.spce new file mode 100644 index 0000000000..6c6c6f2050 --- /dev/null +++ b/examples/PACKAGES/manybody_table/in.spce @@ -0,0 +1,21 @@ +units real +atom_style atomic + +# data file with one atom type +read_data data.spce + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce.3b type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce id type x y z fx fy fz + +run 1000 diff --git a/examples/PACKAGES/manybody_table/in.spce2 b/examples/PACKAGES/manybody_table/in.spce2 new file mode 100644 index 0000000000..c8656c105f --- /dev/null +++ b/examples/PACKAGES/manybody_table/in.spce2 @@ -0,0 +1,22 @@ +units real +atom_style atomic + +# data file with two atom types +read_data data.spce2 + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce2.3b type1 type2 + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce2 id type x y z fx fy fz + +run 1000 + diff --git a/examples/PACKAGES/manybody_table/in.spce_sw b/examples/PACKAGES/manybody_table/in.spce_sw new file mode 100644 index 0000000000..bb0a097743 --- /dev/null +++ b/examples/PACKAGES/manybody_table/in.spce_sw @@ -0,0 +1,20 @@ +units real +atom_style atomic + +read_data data.spce + +pair_style hybrid/overlay table linear 1200 sw/angle/table + +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/angle/table spce.sw type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform mom yes + +timestep 2.0 + +thermo 100 +#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz + +run 1000 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 new file mode 100644 index 0000000000..ec20bd3ced --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.1 @@ -0,0 +1,88 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with one atom type +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce.3b type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337645 + 500 295.346 -5436.0896 0 -4556.5996 778.73307 + 600 293.14671 -5422.6082 0 -4549.6673 -148.64256 + 700 307.63238 -5465.187 0 -4549.1103 285.18556 + 800 313.16537 -5466.4124 0 -4533.8594 489.99301 + 900 303.42954 -5506.3208 0 -4602.7595 360.05608 + 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 +Loop time of 5.15787 on 1 procs for 1000 steps with 1000 atoms + +Performance: 33.502 ns/day, 0.716 hours/ns, 193.879 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.8428 | 4.8428 | 4.8428 | 0.0 | 93.89 +Neigh | 0.27527 | 0.27527 | 0.27527 | 0.0 | 5.34 +Comm | 0.020461 | 0.020461 | 0.020461 | 0.0 | 0.40 +Output | 0.00020949 | 0.00020949 | 0.00020949 | 0.0 | 0.00 +Modify | 0.01198 | 0.01198 | 0.01198 | 0.0 | 0.23 +Other | | 0.007163 | | | 0.14 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5900 ave 5900 max 5900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 191126 ave 191126 max 191126 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 382252 ave 382252 max 382252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 382252 +Ave neighs/atom = 382.252 +Neighbor list builds = 27 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 new file mode 100644 index 0000000000..48b37d55fe --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce.g++.4 @@ -0,0 +1,88 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with one atom type +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce.3b type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337642 + 500 295.346 -5436.0896 0 -4556.5996 778.73304 + 600 293.14648 -5422.6082 0 -4549.6681 -148.67071 + 700 307.6975 -5465.3018 0 -4549.0312 287.70203 + 800 314.09436 -5467.6073 0 -4532.2879 522.73489 + 900 300.85843 -5503.7551 0 -4607.85 491.78041 + 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 +Loop time of 1.60997 on 4 procs for 1000 steps with 1000 atoms + +Performance: 107.331 ns/day, 0.224 hours/ns, 621.131 timesteps/s +94.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.28 | 1.2942 | 1.3018 | 0.8 | 80.38 +Neigh | 0.069763 | 0.070222 | 0.070788 | 0.2 | 4.36 +Comm | 0.19379 | 0.20979 | 0.23226 | 3.6 | 13.03 +Output | 0.0001711 | 0.00046947 | 0.0013621 | 0.0 | 0.03 +Modify | 0.021613 | 0.030016 | 0.038718 | 4.8 | 1.86 +Other | | 0.005309 | | | 0.33 + +Nlocal: 250 ave 257 max 240 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 3488.75 ave 3504 max 3478 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 47828 ave 49169 max 45782 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +FullNghs: 95656 ave 98253 max 91425 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 382624 +Ave neighs/atom = 382.624 +Neighbor list builds = 27 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 new file mode 100644 index 0000000000..d6432a1c07 --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.1 @@ -0,0 +1,89 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with two atom types +read_data data.spce2 +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce2.3b type1 type2 + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce2 id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337645 + 500 295.346 -5436.0896 0 -4556.5996 778.73307 + 600 293.14671 -5422.6082 0 -4549.6673 -148.64256 + 700 307.63238 -5465.187 0 -4549.1103 285.18556 + 800 313.16537 -5466.4124 0 -4533.8594 489.99301 + 900 303.42954 -5506.3208 0 -4602.7595 360.05608 + 1000 299.50926 -5446.8981 0 -4555.0107 993.95615 +Loop time of 5.16365 on 1 procs for 1000 steps with 1000 atoms + +Performance: 33.465 ns/day, 0.717 hours/ns, 193.661 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 | 4.8443 | 4.8443 | 4.8443 | 0.0 | 93.81 +Neigh | 0.27931 | 0.27931 | 0.27931 | 0.0 | 5.41 +Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 0.39 +Output | 0.00022712 | 0.00022712 | 0.00022712 | 0.0 | 0.00 +Modify | 0.011944 | 0.011944 | 0.011944 | 0.0 | 0.23 +Other | | 0.007616 | | | 0.15 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5900 ave 5900 max 5900 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 191126 ave 191126 max 191126 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 382252 ave 382252 max 382252 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 382252 +Ave neighs/atom = 382.252 +Neighbor list builds = 27 +Dangerous builds = 0 + +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 new file mode 100644 index 0000000000..70fb163b67 --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce2.g++.4 @@ -0,0 +1,89 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +# data file with two atom types +read_data data.spce2 +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.004 seconds + +pair_style hybrid/overlay table linear 1200 threebody/table + +#pair coefficients +pair_coeff * * table table_CG_CG.txt VOTCA +pair_coeff * * threebody/table spce2.3b type1 type2 + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform loop geom mom yes +timestep 2.0 + +thermo 100 +#dump 2 all custom 100 dump.spce2 id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair threebody/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -5377.8719 0 -4484.5232 -320.10184 + 100 296.01121 -5418.505 0 -4537.0342 -223.39972 + 200 295.27654 -5430.3033 0 -4551.0202 794.29126 + 300 302.16526 -5445.8048 0 -4546.0083 -11.568299 + 400 308.59003 -5434.7181 0 -4515.7896 1.7337642 + 500 295.346 -5436.0896 0 -4556.5996 778.73304 + 600 293.14648 -5422.6082 0 -4549.6681 -148.67071 + 700 307.6975 -5465.3018 0 -4549.0312 287.70203 + 800 314.09436 -5467.6073 0 -4532.2879 522.73489 + 900 300.85843 -5503.7551 0 -4607.85 491.78041 + 1000 302.84638 -5468.3331 0 -4566.5083 338.05123 +Loop time of 1.54853 on 4 procs for 1000 steps with 1000 atoms + +Performance: 111.590 ns/day, 0.215 hours/ns, 645.773 timesteps/s +96.0% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.2599 | 1.2908 | 1.3259 | 2.1 | 83.36 +Neigh | 0.069097 | 0.071294 | 0.075502 | 0.9 | 4.60 +Comm | 0.12731 | 0.15884 | 0.19196 | 5.7 | 10.26 +Output | 0.00017674 | 0.0026016 | 0.0098653 | 8.2 | 0.17 +Modify | 0.0093453 | 0.011999 | 0.014575 | 2.3 | 0.77 +Other | | 0.01295 | | | 0.84 + +Nlocal: 250 ave 257 max 240 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Nghost: 3488.75 ave 3504 max 3478 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 47828 ave 49169 max 45782 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +FullNghs: 95656 ave 98253 max 91425 min +Histogram: 1 0 0 0 0 1 0 0 1 1 + +Total # of neighbors = 382624 +Ave neighs/atom = 382.624 +Neighbor list builds = 27 +Dangerous builds = 0 + +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 new file mode 100644 index 0000000000..e64d577fae --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.1 @@ -0,0 +1,87 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 sw/angle/table + +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/angle/table spce.sw type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform mom yes + +timestep 2.0 + +thermo 100 +#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair sw/angle/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.487 | 5.487 | 5.487 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4572.9581 0 -3679.6093 -402.23914 + 100 286.5642 -4508.6912 0 -3655.352 -610.63256 + 200 291.59063 -4465.6368 0 -3597.3297 -218.54913 + 300 298.40301 -4460.64 0 -3572.0468 302.96636 + 400 305.99618 -4460.1128 0 -3548.9084 -68.022415 + 500 301.94233 -4440.337 0 -3541.2043 179.36975 + 600 308.95709 -4485.8412 0 -3565.8197 -95.917517 + 700 291.69015 -4489.4465 0 -3620.843 -56.044939 + 800 294.95653 -4496.904 0 -3618.5738 563.3456 + 900 295.50533 -4478.1134 0 -3598.149 89.234288 + 1000 308.63559 -4471.1612 0 -3552.0971 906.33706 +Loop time of 5.39753 on 1 procs for 1000 steps with 1000 atoms + +Performance: 32.015 ns/day, 0.750 hours/ns, 185.270 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.0954 | 5.0954 | 5.0954 | 0.0 | 94.40 +Neigh | 0.26201 | 0.26201 | 0.26201 | 0.0 | 4.85 +Comm | 0.020497 | 0.020497 | 0.020497 | 0.0 | 0.38 +Output | 0.00021869 | 0.00021869 | 0.00021869 | 0.0 | 0.00 +Modify | 0.011849 | 0.011849 | 0.011849 | 0.0 | 0.22 +Other | | 0.007577 | | | 0.14 + +Nlocal: 1000 ave 1000 max 1000 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5862 ave 5862 max 5862 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 191262 ave 191262 max 191262 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +FullNghs: 382524 ave 382524 max 382524 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 382524 +Ave neighs/atom = 382.524 +Neighbor list builds = 26 +Dangerous builds = 0 +Total wall time: 0:00:05 diff --git a/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 new file mode 100644 index 0000000000..b439b82286 --- /dev/null +++ b/examples/PACKAGES/manybody_table/log.1Jun22.spce_sw.g++.4 @@ -0,0 +1,87 @@ +LAMMPS (4 May 2022) + using 1 OpenMP thread(s) per MPI task +units real +atom_style atomic + +read_data data.spce +Reading data file ... + orthogonal box = (0 0 0) to (31.0648 31.0648 31.0648) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 1000 atoms + read_data CPU = 0.001 seconds + +pair_style hybrid/overlay table linear 1200 sw/angle/table + +pair_coeff 1 1 table table_CG_CG.txt VOTCA +pair_coeff * * sw/angle/table spce.sw type + +fix 1 all nvt temp 300.0 300.0 200.0 + +velocity all create 300 432567 dist uniform mom yes + +timestep 2.0 + +thermo 100 +#dump 2 all custom 10 spce_sw.dump id type x y z fx fy fz + +run 1000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 5 5 5 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual, half/full from (2) + attributes: half, newton on + pair build: halffull/newton + stencil: none + bin: none + (2) pair sw/angle/table, perpetual + attributes: full, newton on + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.87 | 3.87 | 3.87 Mbytes + Step Temp E_pair E_mol TotEng Press + 0 300 -4572.9581 0 -3679.6093 -402.23914 + 100 286.5642 -4508.6912 0 -3655.352 -610.63256 + 200 291.59063 -4465.6368 0 -3597.3297 -218.54913 + 300 298.40301 -4460.64 0 -3572.0468 302.96636 + 400 305.99618 -4460.1128 0 -3548.9084 -68.022415 + 500 301.94233 -4440.337 0 -3541.2043 179.36975 + 600 308.95709 -4485.8412 0 -3565.8197 -95.917517 + 700 291.69015 -4489.4465 0 -3620.843 -56.044939 + 800 294.95653 -4496.904 0 -3618.5738 563.3456 + 900 295.50533 -4478.1134 0 -3598.149 89.234292 + 1000 308.63559 -4471.1612 0 -3552.0971 906.33708 +Loop time of 1.57073 on 4 procs for 1000 steps with 1000 atoms + +Performance: 110.012 ns/day, 0.218 hours/ns, 636.646 timesteps/s +97.1% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.3064 | 1.3347 | 1.3706 | 2.0 | 84.97 +Neigh | 0.065344 | 0.070299 | 0.07737 | 1.7 | 4.48 +Comm | 0.117 | 0.15297 | 0.18685 | 6.5 | 9.74 +Output | 0.00016937 | 0.00055648 | 0.0017097 | 0.0 | 0.04 +Modify | 0.0073414 | 0.0079027 | 0.0085343 | 0.6 | 0.50 +Other | | 0.0043 | | | 0.27 + +Nlocal: 250 ave 254 max 247 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 3473.25 ave 3490 max 3450 min +Histogram: 1 0 0 0 0 1 0 1 0 1 +Neighs: 47815.5 ave 48520 max 47134 min +Histogram: 1 0 1 0 0 0 1 0 0 1 +FullNghs: 95631 ave 97203 max 94083 min +Histogram: 1 0 1 0 0 0 1 0 0 1 + +Total # of neighbors = 382524 +Ave neighs/atom = 382.524 +Neighbor list builds = 26 +Dangerous builds = 0 +Total wall time: 0:00:01 diff --git a/examples/PACKAGES/manybody_table/spce.3b b/examples/PACKAGES/manybody_table/spce.3b new file mode 100644 index 0000000000..07f9b66433 --- /dev/null +++ b/examples/PACKAGES/manybody_table/spce.3b @@ -0,0 +1,8 @@ +type +type +type +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 diff --git a/examples/PACKAGES/manybody_table/spce.sw b/examples/PACKAGES/manybody_table/spce.sw new file mode 100644 index 0000000000..8b0fd70f61 --- /dev/null +++ b/examples/PACKAGES/manybody_table/spce.sw @@ -0,0 +1,18 @@ +type +type +type +1 #epsilon in kcal/mol +1 #sigma in dimensionless +3.7 # a in Ang +1.0 #lambda dimensionless +0.8 #gamma in Ang +0.0 #costheta0 dimensionless +0 #two body part A=0 +0 #two body part B=0 +0 #two body part p=0 +0 #two body part q=0 +0.0 # use the standard Stillinger-Weber cutoff +table_CG_CG_CG.txt +VOTCA +linear +1001 diff --git a/examples/PACKAGES/manybody_table/spce2.3b b/examples/PACKAGES/manybody_table/spce2.3b new file mode 100644 index 0000000000..52fcd1e5e9 --- /dev/null +++ b/examples/PACKAGES/manybody_table/spce2.3b @@ -0,0 +1,71 @@ +type1 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type1 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 + + + + + + + diff --git a/examples/PACKAGES/manybody_table/table_CG_CG.txt b/examples/PACKAGES/manybody_table/table_CG_CG.txt new file mode 100644 index 0000000000..f4ccdd4b4e --- /dev/null +++ b/examples/PACKAGES/manybody_table/table_CG_CG.txt @@ -0,0 +1,1203 @@ +VOTCA +N 1200 R 0.010000 12.000000 + +1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16 +2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16 +3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16 +4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16 +5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16 +6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16 +7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15 +8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15 +9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15 +10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15 +11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15 +12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15 +13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15 +14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15 +15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15 +16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15 +17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15 +18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15 +19 1.9000000000e-01 1.2239105840e+14 1.7101502250e+15 +20 2.0000000000e-01 1.0633269330e+14 1.4857693190e+15 +21 2.1000000000e-01 9.2381272170e+13 1.2908283940e+15 +22 2.2000000000e-01 8.0260352480e+13 1.1214647680e+15 +23 2.3000000000e-01 6.9729762630e+13 9.7432255940e+14 +24 2.4000000000e-01 6.0580842800e+13 8.4648620020e+14 +25 2.5000000000e-01 5.2632310450e+13 7.3542265870e+14 +26 2.6000000000e-01 4.5726668290e+13 6.3893125110e+14 +27 2.7000000000e-01 3.9727083510e+13 5.5510003510e+14 +28 2.8000000000e-01 3.4514676520e+13 4.8226792540e+14 +29 2.9000000000e-01 2.9986165360e+13 4.1899178020e+14 +30 3.0000000000e-01 2.6051819210e+13 3.6401780550e+14 +31 3.1000000000e-01 2.2633680440e+13 3.1625671190e+14 +32 3.2000000000e-01 1.9664019850e+13 2.7476213060e+14 +33 3.3000000000e-01 1.7083994700e+13 2.3871186160e+14 +34 3.4000000000e-01 1.4842482730e+13 2.0739158160e+14 +35 3.5000000000e-01 1.2895069180e+13 1.8018069090e+14 +36 3.6000000000e-01 1.1203166760e+13 1.5654001530e+14 +37 3.7000000000e-01 9.7332510350e+12 1.3600112350e+14 +38 3.8000000000e-01 8.4561961580e+12 1.1815704470e+14 +39 3.9000000000e-01 7.3466977490e+12 1.0265420510e+14 +40 4.0000000000e-01 6.3827714970e+12 8.9185421350e+13 +41 4.1000000000e-01 5.5453175530e+12 7.7483814470e+13 +42 4.2000000000e-01 4.8177420700e+12 6.7317521340e+13 +43 4.3000000000e-01 4.1856284030e+12 5.8485100540e+13 +44 4.4000000000e-01 3.6364514480e+12 5.0811540850e+13 +45 4.5000000000e-01 3.1593294630e+12 4.4144793450e+13 +46 4.6000000000e-01 2.7448084480e+12 3.8352759160e+13 +47 4.7000000000e-01 2.3846748190e+12 3.3320670910e+13 +48 4.8000000000e-01 2.0717926600e+12 2.8948819710e+13 +49 4.9000000000e-01 1.7999623210e+12 2.5150578890e+13 +50 5.0000000000e-01 1.5637975860e+12 2.1850687690e+13 +51 5.1000000000e-01 1.3586189330e+12 1.8983759960e+13 +52 5.2000000000e-01 1.1803608230e+12 1.6492988570e+13 +53 5.3000000000e-01 1.0254911360e+12 1.4329019780e+13 +54 5.4000000000e-01 8.9094118400e+11 1.2448975330e+13 +55 5.5000000000e-01 7.7404490960e+11 1.0815602820e+13 +56 5.6000000000e-01 6.7248605500e+11 9.3965375690e+12 +57 5.7000000000e-01 5.8425226830e+11 8.1636613100e+12 +58 5.8000000000e-01 5.0759522880e+11 7.0925450460e+12 +59 5.9000000000e-01 4.4099600520e+11 6.1619649960e+12 +60 6.0000000000e-01 3.8313495790e+11 5.3534820520e+12 +61 6.1000000000e-01 3.3286559110e+11 4.6510764180e+12 +62 6.2000000000e-01 2.8919183550e+11 4.0408301810e+12 +63 6.3000000000e-01 2.5124831160e+11 3.5106515320e+12 +64 6.4000000000e-01 2.1828318200e+11 3.0500351720e+12 +65 6.5000000000e-01 1.8964325470e+11 2.6498541560e+12 +66 6.6000000000e-01 1.6476103990e+11 2.3021790410e+12 +67 6.7000000000e-01 1.4314350540e+11 2.0001207710e+12 +68 6.8000000000e-01 1.2436230780e+11 1.7376941700e+12 +69 6.9000000000e-01 1.0804530420e+11 1.5096993500e+12 +70 7.0000000000e-01 9.3869179290e+10 1.3116186770e+12 +71 7.1000000000e-01 8.1553038190e+10 1.1395272530e+12 +72 7.2000000000e-01 7.0852841020e+10 9.9001514990e+11 +73 7.3000000000e-01 6.1556567270e+10 8.6011983840e+11 +74 7.4000000000e-01 5.3480014620e+10 7.4726749030e+11 +75 7.5000000000e-01 4.6463149110e+10 6.4922197710e+11 +76 7.6000000000e-01 4.0366934090e+10 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1.79640e+02 1.9143619e+00 -1.1579483e-02 +1000 1.79820e+02 1.9164432e+00 -1.1540710e-02 +1001 1.80000e+02 1.9185186e+00 -1.1513008e-02 diff --git a/src/.gitignore b/src/.gitignore index 6657256e8f..de157734fc 100644 --- a/src/.gitignore +++ b/src/.gitignore @@ -997,6 +997,8 @@ /neb.h /netcdf_units.cpp /netcdf_units.h +/pair_3b_table.cpp +/pair_3b_table.h /pair_adp.cpp /pair_adp.h /pair_agni.cpp @@ -1291,6 +1293,8 @@ /pair_sph_taitwater_morris.h /pair_sw.cpp /pair_sw.h +/pair_sw_3b_table.cpp +/pair_sw_3b_table.h /pair_sw_mod.cpp /pair_sw_mod.h /pair_tersoff.cpp diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h index 84088926b1..8bae7e5282 100644 --- a/src/MANYBODY/pair_sw.h +++ b/src/MANYBODY/pair_sw.h @@ -55,7 +55,7 @@ class PairSW : public Pair { void settings(int, char **) override; virtual void allocate(); - void read_file(char *); + virtual void read_file(char *); virtual void setup_params(); void twobody(Param *, double, double &, int, double &); virtual void threebody(Param *, Param *, Param *, double, double, double *, double *, double *, diff --git a/src/MANYBODY/pair_sw_angle_table.cpp b/src/MANYBODY/pair_sw_angle_table.cpp new file mode 100644 index 0000000000..d66a959d52 --- /dev/null +++ b/src/MANYBODY/pair_sw_angle_table.cpp @@ -0,0 +1,753 @@ +// clang-format off +/* ---------------------------------------------------------------------- + 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: Christoph Scherer (MPIP Mainz) + scherer@mpip-mainz.mpg.de +------------------------------------------------------------------------- */ + +#include "pair_sw_angle_table.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "table_file_reader.h" +#include "potential_file_reader.h" + +#include +#include + +using namespace LAMMPS_NS; + +using MathConst::DEG2RAD; +using MathConst::MY_PI; +using MathConst::RAD2DEG; + +#define DELTA 4 + +enum { LINEAR, SPLINE }; + +static constexpr double TINY = 1.0e-10; + +/* ---------------------------------------------------------------------- */ + +PairSWAngleTable::PairSWAngleTable(LAMMPS *lmp) : PairSW(lmp), table_params(nullptr) +{ + unit_convert_flag = utils::NOCONVERT; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairSWAngleTable::~PairSWAngleTable() +{ + if (copymode) return; + + for (int m = 0; m < nparams; m++) free_param(&table_params[m]); // free_param will call free_table + memory->destroy(params); + memory->destroy(table_params); + memory->destroy(elem3param); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(neighshort); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSWAngleTable::compute(int eflag, int vflag) +{ + int i,j,k,ii,jj,kk,inum,jnum,jnumm1; + int itype,jtype,ktype,ijparam,ikparam,ijkparam; + tagint itag,jtag; + double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair; + double rsq,rsq1,rsq2; + double delr1[3],delr2[3],fj[3],fk[3]; + 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; + + 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; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + jtype = map[type[j]]; + ijparam = elem3param[itype][jtype][jtype]; + if (rsq >= params[ijparam].cutsq) { + continue; + } else { + 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] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + twobody(¶ms[ijparam],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); + } + + jnumm1 = numshort - 1; + + for (jj = 0; jj < jnumm1; jj++) { + j = neighshort[jj]; + jtype = map[type[j]]; + ijparam = elem3param[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]; + + double fjxtmp,fjytmp,fjztmp; + fjxtmp = fjytmp = fjztmp = 0.0; + + for (kk = jj+1; kk < numshort; kk++) { + k = neighshort[kk]; + ktype = map[type[k]]; + ikparam = elem3param[itype][ktype][ktype]; + ijkparam = elem3param[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]; + + threebody_table(¶ms[ijparam],¶ms[ikparam],&table_params[ijkparam], + rsq1,rsq2,delr1,delr2,fj,fk,eflag,evdwl); + + fxtmp -= fj[0] + fk[0]; + fytmp -= fj[1] + fk[1]; + fztmp -= fj[2] + fk[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 (evflag) ev_tally3(i,j,k,evdwl,0.0,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 PairSWAngleTable::read_file(char *file) +{ + if (params) { + for (int m = 0; m < nparams; m++) free_param(&table_params[m]); // free_param will call free_table + memory->destroy(params); + memory->destroy(table_params); + memory->destroy(elem3param); + } + + nparams = maxparam = 0; + + // open file on proc 0 + + if (comm->me == 0) { + PotentialFileReader reader(lmp, file, "sw", unit_convert_flag); + char *line; + + 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"); + table_params = (ParamTable *) memory->srealloc(table_params,maxparam*sizeof(ParamTable), + "pair:table_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].epsilon = values.next_double(); + params[nparams].sigma = values.next_double(); + params[nparams].littlea = values.next_double(); + params[nparams].lambda = values.next_double(); + params[nparams].gamma = values.next_double(); + params[nparams].costheta = values.next_double(); + params[nparams].biga = values.next_double(); + params[nparams].bigb = values.next_double(); + params[nparams].powerp = values.next_double(); + params[nparams].powerq = values.next_double(); + params[nparams].tol = values.next_double(); + + // read parameters of angle table + std::string name = values.next_string(); + table_params[nparams].tablenamelength = name.length()+1; + table_params[nparams].tablename = utils::strdup(name); + + name = values.next_string(); + table_params[nparams].keywordlength = name.length()+1; + table_params[nparams].keyword = utils::strdup(name); + + name = values.next_string(); + if (name == "linear") table_params[nparams].tabstyle = LINEAR; + else if (name == "spline") table_params[nparams].tabstyle = SPLINE; + else error->all(FLERR,"Unknown table style {} of angle table file", name); + table_params[nparams].tablength = values.next_int(); + + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (params[nparams].epsilon < 0.0 || params[nparams].sigma < 0.0 || + params[nparams].littlea < 0.0 || params[nparams].lambda < 0.0 || + params[nparams].gamma < 0.0 || params[nparams].biga < 0.0 || + params[nparams].bigb < 0.0 || params[nparams].powerp < 0.0 || + params[nparams].powerq < 0.0 || params[nparams].tol < 0.0 || + table_params[nparams].tabstyle < 0.0 || table_params[nparams].tablength < 0.0) + error->one(FLERR,"Illegal Stillinger-Weber 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"); + table_params = (ParamTable *) memory->srealloc(table_params,maxparam*sizeof(ParamTable), "pair:table_params"); + } + + MPI_Bcast(params, maxparam*sizeof(Param), MPI_BYTE, 0, world); + MPI_Bcast(table_params, maxparam*sizeof(ParamTable), MPI_BYTE, 0, world); + + // for each set of parameters, broadcast table name and keyword and read angle table + for (int m = 0; m < nparams; ++m){ + if (comm->me != 0) { + table_params[m].tablename = new char[table_params[m].tablenamelength]; + table_params[m].keyword = new char[table_params[m].keywordlength]; + } + MPI_Bcast(table_params[m].tablename, table_params[m].tablenamelength, MPI_CHAR, 0, world); + MPI_Bcast(table_params[m].keyword, table_params[m].keywordlength, MPI_CHAR, 0, world); + + // initialize angtable + memory->create(table_params[m].angtable,1,"table_params:angtable"); + null_table(table_params[m].angtable); + + // call read_table to read corresponding tabulated angle file (only called by process 0) + if (comm->me == 0) read_table(table_params[m].angtable,table_params[m].tablename,table_params[m].keyword); + + // broadcast read in angtable to all processes + bcast_table(table_params[m].angtable); + + // the following table manipulations are done in all processes + // error check on table parameters + if (table_params[m].angtable->ninput <= 1) error->one(FLERR,"Invalid angle table length"); + + // error check on parameter range of angle table + double alo,ahi; + alo = table_params[m].angtable->afile[0]; + ahi = table_params[m].angtable->afile[table_params[m].angtable->ninput-1]; + if (fabs(alo-0.0) > TINY || fabs(ahi-180.0) > TINY) + error->all(FLERR,"Angle table must range from 0 to 180 degrees"); + + // convert theta from degrees to radians + for (int i = 0; i < table_params[m].angtable->ninput; ++i){ + table_params[m].angtable->afile[i] *= MY_PI/180.0; + table_params[m].angtable->ffile[i] *= 180.0/MY_PI; + } + + // spline read-in table and compute a,e,f vectors within table + spline_table(table_params[m].angtable); + // compute_table needs parameter params[m].length for this specific interaction as + // read in value length from .sw file can be different from value in angle table file + compute_table(table_params[m].angtable,table_params[m].tablength); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairSWAngleTable::threebody_table(Param *paramij, Param *paramik, ParamTable *table_paramijk, + double rsq1, double rsq2, double *delr1, double *delr2, + double *fj, double *fk, int eflag, double &eng) +{ + double r1,rinvsq1,rainv1,gsrainv1,gsrainvsq1,expgsrainv1; + double r2,rinvsq2,rainv2,gsrainv2,gsrainvsq2,expgsrainv2; + double rinv12,cs,facexp; + double ftheta,facradtable,frad1table,frad2table,var; + double acosprime,gradj1,gradj2,gradk1,gradk2,fprimetheta; + + r1 = sqrt(rsq1); + rinvsq1 = 1.0/rsq1; + rainv1 = 1.0/(r1 - paramij->cut); + gsrainv1 = paramij->sigma_gamma * rainv1; + gsrainvsq1 = gsrainv1*rainv1/r1; + expgsrainv1 = exp(gsrainv1); + + r2 = sqrt(rsq2); + rinvsq2 = 1.0/rsq2; + rainv2 = 1.0/(r2 - paramik->cut); + gsrainv2 = paramik->sigma_gamma * rainv2; + gsrainvsq2 = gsrainv2*rainv2/r2; + expgsrainv2 = exp(gsrainv2); + + facexp = expgsrainv1*expgsrainv2; + + rinv12 = 1.0/(r1*r2); + cs = (delr1[0]*delr2[0] + delr1[1]*delr2[1] + delr1[2]*delr2[2]) * rinv12; + + var = acos(cs); + + // look up energy (f(theta), ftheta) and force (df(theta)/dtheta, fprimetheta) at + // angle theta (var) in angle table belonging to parameter set paramijk + uf_lookup(table_paramijk, var, ftheta, fprimetheta); + + acosprime = 1.0 / (sqrt(1 - cs*cs ) ); + + facradtable = facexp*ftheta; + frad1table = facradtable*gsrainvsq1; + frad2table = facradtable*gsrainvsq2; + gradj1 = acosprime * cs * rinvsq1 * facexp * fprimetheta; + gradj2 = acosprime * rinv12 * facexp * fprimetheta; + gradk1 = acosprime * cs * rinvsq2 * facexp * fprimetheta; + gradk2 = acosprime * rinv12 * facexp * fprimetheta; + + fj[0] = delr1[0]*(frad1table+gradj1)-delr2[0]*gradj2; + fj[1] = delr1[1]*(frad1table+gradj1)-delr2[1]*gradj2; + fj[2] = delr1[2]*(frad1table+gradj1)-delr2[2]*gradj2; + + fk[0] = delr2[0]*(frad2table+gradk1)-delr1[0]*gradk2; + fk[1] = delr2[1]*(frad2table+gradk1)-delr1[1]*gradk2; + fk[2] = delr2[2]*(frad2table+gradk1)-delr1[2]*gradk2; + + if (eflag) eng = facradtable; +} + +/* ---------------------------------------------------------------------- + read table file, only called by proc 0 +------------------------------------------------------------------------- */ + +void PairSWAngleTable::read_table(Table *tb, char *file, char *keyword) +{ + TableFileReader reader(lmp, file, "angletable"); + + char *line = reader.find_section_start(keyword); + + if (!line) { error->one(FLERR, "Did not find keyword in table file"); } + + // read args on 2nd line of section + // allocate table arrays for file values + + line = reader.next_line(); + param_extract(tb, line); + memory->create(tb->afile, tb->ninput, "angle:afile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); + + // read a,e,f table values from file + + int cerror = 0; + reader.skip_line(); + for (int i = 0; i < tb->ninput; i++) { + line = reader.next_line(4); + try { + ValueTokenizer values(line); + values.next_int(); + tb->afile[i] = values.next_double(); + tb->efile[i] = values.next_double(); + tb->ffile[i] = values.next_double(); + } catch (TokenizerException &) { + ++cerror; + } + } + + // warn if data was read incompletely, e.g. columns were missing + + if (cerror) + error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror, + tb->ninput); +} + +/* ---------------------------------------------------------------------- + build spline representation of e,f over entire range of read-in table + this function sets these values in e2file,f2file +------------------------------------------------------------------------- */ + +void PairSWAngleTable::spline_table(Table *tb) +{ + memory->create(tb->e2file, tb->ninput, "angle:e2file"); + memory->create(tb->f2file, tb->ninput, "angle:f2file"); + + double ep0 = -tb->ffile[0]; + double epn = -tb->ffile[tb->ninput - 1]; + spline(tb->afile, tb->efile, tb->ninput, ep0, epn, tb->e2file); + + if (tb->fpflag == 0) { + tb->fplo = (tb->ffile[1] - tb->ffile[0]) / (tb->afile[1] - tb->afile[0]); + tb->fphi = (tb->ffile[tb->ninput - 1] - tb->ffile[tb->ninput - 2]) / + (tb->afile[tb->ninput - 1] - tb->afile[tb->ninput - 2]); + } + + double fp0 = tb->fplo; + double fpn = tb->fphi; + spline(tb->afile, tb->ffile, tb->ninput, fp0, fpn, tb->f2file); +} + +/* ---------------------------------------------------------------------- + compute a,e,f vectors from splined values +------------------------------------------------------------------------- */ + +void PairSWAngleTable::compute_table(Table *tb,int length) +{ + // delta = table spacing in angle for N-1 bins + + int tlm1 = length - 1; + tb->delta = MY_PI / tlm1; + tb->invdelta = 1.0 / tb->delta; + tb->deltasq6 = tb->delta * tb->delta / 6.0; + + // N-1 evenly spaced bins in angle from 0 to PI + // ang,e,f = value at lower edge of bin + // de,df values = delta values of e,f + // ang,e,f are N in length so de,df arrays can compute difference + + memory->create(tb->ang, length, "angle:ang"); + memory->create(tb->e, length, "angle:e"); + memory->create(tb->de, length, "angle:de"); + memory->create(tb->f, length, "angle:f"); + memory->create(tb->df, length, "angle:df"); + memory->create(tb->e2, length, "angle:e2"); + memory->create(tb->f2, length, "angle:f2"); + + double a; + for (int i = 0; i < length; i++) { + a = i * tb->delta; + tb->ang[i] = a; + tb->e[i] = splint(tb->afile, tb->efile, tb->e2file, tb->ninput, a); + tb->f[i] = splint(tb->afile, tb->ffile, tb->f2file, tb->ninput, a); + } + + for (int i = 0; i < tlm1; i++) { + tb->de[i] = tb->e[i + 1] - tb->e[i]; + tb->df[i] = tb->f[i + 1] - tb->f[i]; + } + // get final elements from linear extrapolation + tb->de[tlm1] = 2.0 * tb->de[tlm1 - 1] - tb->de[tlm1 - 2]; + tb->df[tlm1] = 2.0 * tb->df[tlm1 - 1] - tb->df[tlm1 - 2]; + + double ep0 = -tb->f[0]; + double epn = -tb->f[tlm1]; + spline(tb->ang, tb->e, length, ep0, epn, tb->e2); + spline(tb->ang, tb->f, length, tb->fplo, tb->fphi, tb->f2); +} + +/* ---------------------------------------------------------------------- + broadcast read-in table info from proc 0 to other procs + this function communicates these values in Table: + ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0 +------------------------------------------------------------------------- */ + +void PairSWAngleTable::bcast_table(Table *tb) +{ + MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); + + int me; + MPI_Comm_rank(world, &me); + if (me > 0) { + memory->create(tb->afile, tb->ninput, "angle:afile"); + memory->create(tb->efile, tb->ninput, "angle:efile"); + memory->create(tb->ffile, tb->ninput, "angle:ffile"); + } + + MPI_Bcast(tb->afile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->ffile, tb->ninput, MPI_DOUBLE, 0, world); + + MPI_Bcast(&tb->fpflag, 1, MPI_INT, 0, world); + if (tb->fpflag) { + MPI_Bcast(&tb->fplo, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&tb->fphi, 1, MPI_DOUBLE, 0, world); + } + MPI_Bcast(&tb->theta0, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +void PairSWAngleTable::null_table(Table *tb) +{ + tb->afile = tb->efile = tb->ffile = nullptr; + tb->e2file = tb->f2file = nullptr; + tb->ang = tb->e = tb->de = nullptr; + tb->f = tb->df = tb->e2 = tb->f2 = nullptr; +} + +/* ---------------------------------------------------------------------- */ + +void PairSWAngleTable::free_table(Table *tb) +{ + memory->destroy(tb->afile); + memory->destroy(tb->efile); + memory->destroy(tb->ffile); + memory->destroy(tb->e2file); + memory->destroy(tb->f2file); + + memory->destroy(tb->ang); + memory->destroy(tb->e); + memory->destroy(tb->de); + memory->destroy(tb->f); + memory->destroy(tb->df); + memory->destroy(tb->e2); + memory->destroy(tb->f2); +} + +/* ---------------------------------------------------------------------- */ + +void PairSWAngleTable::free_param(ParamTable *pm) +{ + // call free_table to destroy associated angle table + free_table(pm->angtable); + // then destroy associated angle table + delete[] pm->keyword; + delete[] pm->tablename; + memory->sfree(pm->angtable); +} + +/* ---------------------------------------------------------------------- + extract attributes from parameter line in table section + format of line: N value FP fplo fphi EQ theta0 + N is required, other params are optional + + only called by read_table, only called by proc 0 +------------------------------------------------------------------------- */ + +void PairSWAngleTable::param_extract(Table *tb, char *line) +{ + tb->ninput = 0; + tb->fpflag = 0; + tb->theta0 = MY_PI; + + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + + if (word == "N") { + tb->ninput = values.next_int(); + } else if (word == "FP") { + tb->fpflag = 1; + tb->fplo = values.next_double(); + tb->fphi = values.next_double(); + tb->fplo *= RAD2DEG * RAD2DEG; + tb->fphi *= RAD2DEG * RAD2DEG; + } else if (word == "EQ") { + tb->theta0 = DEG2RAD * values.next_double(); + } else { + error->one(FLERR, "Invalid keyword in angle table parameters"); + } + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (tb->ninput == 0) error->one(FLERR, "Angle table parameters did not set N"); +} + +/* ---------------------------------------------------------------------- + spline and splint routines modified from Numerical Recipes +------------------------------------------------------------------------- */ + +void PairSWAngleTable::spline(double *x, double *y, int n, double yp1, double ypn, double *y2) +{ + int i, k; + double p, qn, sig, un; + double *u = new double[n]; + + if (yp1 > 0.99e300) + y2[0] = u[0] = 0.0; + else { + y2[0] = -0.5; + u[0] = (3.0 / (x[1] - x[0])) * ((y[1] - y[0]) / (x[1] - x[0]) - yp1); + } + for (i = 1; i < n - 1; i++) { + sig = (x[i] - x[i - 1]) / (x[i + 1] - x[i - 1]); + p = sig * y2[i - 1] + 2.0; + y2[i] = (sig - 1.0) / p; + u[i] = (y[i + 1] - y[i]) / (x[i + 1] - x[i]) - (y[i] - y[i - 1]) / (x[i] - x[i - 1]); + u[i] = (6.0 * u[i] / (x[i + 1] - x[i - 1]) - sig * u[i - 1]) / p; + } + if (ypn > 0.99e300) + qn = un = 0.0; + else { + qn = 0.5; + un = (3.0 / (x[n - 1] - x[n - 2])) * (ypn - (y[n - 1] - y[n - 2]) / (x[n - 1] - x[n - 2])); + } + y2[n - 1] = (un - qn * u[n - 2]) / (qn * y2[n - 2] + 1.0); + for (k = n - 2; k >= 0; k--) y2[k] = y2[k] * y2[k + 1] + u[k]; + + delete[] u; +} +/* ---------------------------------------------------------------------- */ + +double PairSWAngleTable::splint(double *xa, double *ya, double *y2a, int n, double x) +{ + int klo, khi, k; + double h, b, a, y; + + klo = 0; + khi = n - 1; + while (khi - klo > 1) { + k = (khi + klo) >> 1; + if (xa[k] > x) + khi = k; + else + klo = k; + } + h = xa[khi] - xa[klo]; + a = (xa[khi] - x) / h; + b = (x - xa[klo]) / h; + y = a * ya[klo] + b * ya[khi] + + ((a * a * a - a) * y2a[klo] + (b * b * b - b) * y2a[khi]) * (h * h) / 6.0; + return y; +} + +/* ---------------------------------------------------------------------- + calculate potential u and force f at angle x +------------------------------------------------------------------------- */ + +void PairSWAngleTable::uf_lookup(ParamTable *pm, double x, double &u, double &f) +{ + if (!std::isfinite(x)) { error->one(FLERR, "Illegal angle in angle style table"); } + + double fraction,a,b; + + // invdelta is based on tablength-1 + int itable = static_cast(x * pm->angtable->invdelta); + if (itable < 0) itable = 0; + if (itable >= pm->tablength) itable = pm->tablength - 1; + + if (pm->tabstyle == LINEAR) { + fraction = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta; + u = pm->angtable->e[itable] + fraction*pm->angtable->de[itable]; + f = pm->angtable->f[itable] + fraction*pm->angtable->df[itable]; + } else if (pm->tabstyle == SPLINE) { + fraction = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta; + + b = (x - pm->angtable->ang[itable]) * pm->angtable->invdelta; + a = 1.0 - b; + u = a * pm->angtable->e[itable] + b * pm->angtable->e[itable+1] + + ((a * a * a - a) * pm->angtable->e2[itable] + (b * b * b - b) * pm->angtable->e2[itable+1]) * + pm->angtable->deltasq6; + f = a * pm->angtable->f[itable] + b * pm->angtable->f[itable+1] + + ((a * a * a - a) * pm->angtable->f2[itable] + (b * b * b - b) * pm->angtable->f2[itable+1]) * + pm->angtable->deltasq6; + } +} diff --git a/src/MANYBODY/pair_sw_angle_table.h b/src/MANYBODY/pair_sw_angle_table.h new file mode 100644 index 0000000000..6257d18283 --- /dev/null +++ b/src/MANYBODY/pair_sw_angle_table.h @@ -0,0 +1,77 @@ +/* -*- 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(sw/angle/table,PairSWAngleTable); +// clang-format on +#else + +#ifndef LMP_PAIR_SW_ANGLE_TABLE_H +#define LMP_PAIR_SW_ANGLE_TABLE_H + +#include "pair_sw.h" + +namespace LAMMPS_NS { + +class PairSWAngleTable : public PairSW { + public: + PairSWAngleTable(class LAMMPS *); + ~PairSWAngleTable() override; + void compute(int, int) override; + + static constexpr int NPARAMS_PER_LINE = 18; + + // use struct Table as in class AngleTable + struct Table { + int ninput, fpflag; + double fplo, fphi, theta0; + double *afile, *efile, *ffile; + double *e2file, *f2file; + double delta, invdelta, deltasq6; + double *ang, *e, *de, *f, *df, *e2, *f2; + }; + + struct ParamTable { + int tablenamelength; // length of table name + char *tablename; // name of associated angular table + int keywordlength; // length of key in table + char *keyword; // key in table + int tabstyle, tablength; // length of interpolation table (not ninput) and style + Table *angtable; // angle table + }; + + protected: + ParamTable *table_params; // tabulated parameter set for an I-J-K interaction + + void read_file(char *) override; + void threebody_table(Param *, Param *, ParamTable *, double, double, double *, double *, + double *, double *, int, double &); + + void read_table(Table *, char *, char *); + void spline_table(Table *); + void compute_table(Table *, int length); + void bcast_table(Table *); + void null_table(Table *); + void free_table(Table *); + void free_param(ParamTable *); + void param_extract(Table *, char *); + void spline(double *, double *, int, double, double, double *); + double splint(double *, double *, double *, int, double); + void uf_lookup(ParamTable *, double, double &, double &); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/src/MANYBODY/pair_threebody_table.cpp b/src/MANYBODY/pair_threebody_table.cpp new file mode 100644 index 0000000000..14f3c261d9 --- /dev/null +++ b/src/MANYBODY/pair_threebody_table.cpp @@ -0,0 +1,809 @@ +/* ---------------------------------------------------------------------- + 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: Christoph Scherer (MPIP Mainz) + scherer@mpip-mainz.mpg.de +------------------------------------------------------------------------- */ + +#include "pair_threebody_table.h" + +#include "atom.h" +#include "comm.h" +#include "error.h" +#include "force.h" +#include "math_const.h" +#include "memory.h" +#include "neigh_list.h" +#include "neighbor.h" +#include "potential_file_reader.h" +#include "table_file_reader.h" + +#include +#include + +using namespace LAMMPS_NS; +using MathConst::MY_PI; + +#define DELTA 4 + +/* ---------------------------------------------------------------------- */ + +PairThreebodyTable::PairThreebodyTable(LAMMPS *lmp) : + Pair(lmp), params(nullptr), neighshort(nullptr) +{ + single_enable = 0; + restartinfo = 0; + one_coeff = 1; + manybody_flag = 1; + centroidstressflag = CENTROID_NOTAVAIL; + + maxshort = 10; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairThreebodyTable::~PairThreebodyTable() +{ + if (copymode) return; + + for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table + memory->sfree(params); + memory->destroy(elem3param); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + memory->destroy(neighshort); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::compute(int eflag, int vflag) +{ + int i, j, k, ii, jj, kk, inum, jnum, jnumm1; + int itype, jtype, ktype, ijparam, ijkparam; + tagint itag, jtag; + double xtmp, ytmp, ztmp, delx, dely, delz, evdwl; + double rsq, rsq1, rsq2; + double delr1[3], delr2[3], fi[3], fj[3], fk[3]; + 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; + + 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; + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx * delx + dely * dely + delz * delz; + + jtype = map[type[j]]; + ijparam = elem3param[itype][jtype][jtype]; + if (rsq >= params[ijparam].cutsq) { + continue; + } else { + 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] < ztmp) continue; + if (x[j][2] == ztmp && x[j][1] < ytmp) continue; + if (x[j][2] == ztmp && x[j][1] == ytmp && x[j][0] < xtmp) continue; + } + + //two-body interactions are not computed + } + + jnumm1 = numshort - 1; + + for (jj = 0; jj < jnumm1; jj++) { + j = neighshort[jj]; + jtype = map[type[j]]; + ijparam = elem3param[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]; + + double fjxtmp, fjytmp, fjztmp; + fjxtmp = fjytmp = fjztmp = 0.0; + + for (kk = jj + 1; kk < numshort; kk++) { + k = neighshort[kk]; + ktype = map[type[k]]; + ijkparam = elem3param[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]; + + threebody(¶ms[ijkparam], rsq1, rsq2, delr1, delr2, fi, fj, fk, eflag, evdwl); + + 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 (evflag) ev_tally3(i, j, k, evdwl, 0.0, 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 PairThreebodyTable::allocate() +{ + allocated = 1; + int np1 = atom->ntypes + 1; + + memory->create(setflag, np1, np1, "pair:setflag"); + memory->create(cutsq, np1, np1, "pair:cutsq"); + memory->create(neighshort, maxshort, "pair:neighshort"); + map = new int[np1]; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairThreebodyTable::settings(int narg, char ** /*arg*/) +{ + if (narg != 0) error->all(FLERR, "Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for one or more type pairs +------------------------------------------------------------------------- */ + +void PairThreebodyTable::coeff(int narg, char **arg) +{ + if (!allocated) allocate(); + + map_element2type(narg - 3, arg + 3); + + // read potential file and initialize potential parameters + + if (params) { + for (int m = 0; m < nparams; m++) free_param(¶ms[m]); // free_param will call free_table + memory->sfree(params); + params = nullptr; + } + read_file(arg[2]); + setup_params(); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairThreebodyTable::init_style() +{ + if (atom->tag_enable == 0) error->all(FLERR, "Pair style threebody/table requires atom IDs"); + if (force->newton_pair == 0) + error->all(FLERR, "Pair style threebody/table requires newton pair on"); + + // need a full neighbor list + + neighbor->add_request(this, NeighConst::REQ_FULL); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairThreebodyTable::init_one(int i, int j) +{ + if (setflag[i][j] == 0) error->all(FLERR, "All pair coeffs are not set"); + + return cutmax; +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::read_file(char *file) +{ + params = nullptr; + nparams = maxparam = 0; + + // open file on proc 0 + + if (comm->me == 0) { + PotentialFileReader reader(lmp, file, "threebody", unit_convert_flag); + char *line; + + 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; + // if jelement = kelement, symmetric is true, if not then it is false + params[nparams].symmetric = false; + if (params[nparams].jelement == params[nparams].kelement) params[nparams].symmetric = true; + // read cut off + params[nparams].cut = values.next_double(); + + // read parameters of angle table + std::string name = values.next_string(); + params[nparams].tablenamelength = name.length() + 1; + params[nparams].tablename = utils::strdup(name); + + name = values.next_string(); + params[nparams].keywordlength = name.length() + 1; + params[nparams].keyword = utils::strdup(name); + + name = values.next_string(); + if (name != "linear") error->all(FLERR, "Unknown table style {} in threebody table", name); + params[nparams].tablength = values.next_int(); + + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (params[nparams].cut < 0.0 || params[nparams].tablength < 0.0) + error->one(FLERR, "Illegal threebody/table parameters"); + + 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); + + // for each set of parameters, broadcast table name and keyword and read threebody table + for (int m = 0; m < nparams; ++m) { + if (comm->me != 0) { + params[m].tablename = new char[params[m].tablenamelength]; + params[m].keyword = new char[params[m].keywordlength]; + } + + MPI_Bcast(params[m].tablename, params[m].tablenamelength, MPI_CHAR, 0, world); + MPI_Bcast(params[m].keyword, params[m].keywordlength, MPI_CHAR, 0, world); + + // initialize threebodytable + memory->create(params[m].mltable, 1, "param:threebodytable"); + null_table(params[m].mltable); + + //call read_table to read corresponding tabulated threebody file (only called by process 0) + if (comm->me == 0) { + read_table(params[m].mltable, params[m].tablename, params[m].keyword, params[m].symmetric); + } + + // broadcast read in threebodytable to all processes + bcast_table(params[m].mltable, params[m].symmetric); + + // error check on table parameters + if (params[m].mltable->ninput <= 1) error->one(FLERR, "Invalid threebody table length"); + } +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::setup_params() +{ + int i, j, k, m, n; + double rtmp; + + // set elem3param for all triplet combinations + // must be a single exact match to lines read from file + // do not allow for ACB in place of ABC + + memory->destroy(elem3param); + memory->create(elem3param, nelements, nelements, nelements, "pair:elem3param"); + + 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"); + elem3param[i][j][k] = n; + } + + // compute parameter values derived from inputs + + // set cutsq using shortcut to reduce neighbor list for accelerated + // calculations. cut must remain unchanged as it is a potential parameter + // (cut = a) + + for (m = 0; m < nparams; m++) { + rtmp = params[m].cut; + params[m].cutsq = rtmp * rtmp; + } + + // set cutmax to max of all params + + cutmax = 0.0; + for (m = 0; m < nparams; m++) { + rtmp = sqrt(params[m].cutsq); + if (rtmp > cutmax) cutmax = rtmp; + } +} + +/* ---------------------------------------------------------------------- + read table file, only called by proc 0 +------------------------------------------------------------------------- */ + +void PairThreebodyTable::read_table(Table *tb, char *file, char *keyword, bool symmetric) +{ + TableFileReader reader(lmp, file, "threebodytable"); + + char *line = reader.find_section_start(keyword); + + if (!line) { error->one(FLERR, "Did not find keyword in table file"); } + + // read args on 2nd line of section + // allocate table arrays for file values + + line = reader.next_line(); + param_extract(tb, line); + + // if it is a symmetric threebody interaction, less table entries are required + if (symmetric == true) { + memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file"); + memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file"); + memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:thetafile"); + memory->create(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f11file"); + memory->create(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f12file"); + memory->create(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f21file"); + memory->create(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f22file"); + memory->create(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f31file"); + memory->create(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f32file"); + memory->create(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:efile"); + } + // else, more (full) table entries are required + else { + memory->create(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r12file"); + memory->create(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r13file"); + memory->create(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:thetafile"); + memory->create(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f11file"); + memory->create(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f12file"); + memory->create(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f21file"); + memory->create(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f22file"); + memory->create(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f31file"); + memory->create(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f32file"); + memory->create(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:efile"); + } + + // read threebody table values from file + + int cerror = 0; + reader.skip_line(); + // if it is a symmetric threebody interaction, less table entries are required + if (symmetric == true) { + for (int i = 0; i < tb->ninput * tb->ninput * (tb->ninput + 1); i++) { + line = reader.next_line(11); + try { + ValueTokenizer values(line); + values.next_int(); + tb->r12file[i] = values.next_double(); + tb->r13file[i] = values.next_double(); + tb->thetafile[i] = values.next_double(); + tb->f11file[i] = values.next_double(); + tb->f12file[i] = values.next_double(); + tb->f21file[i] = values.next_double(); + tb->f22file[i] = values.next_double(); + tb->f31file[i] = values.next_double(); + tb->f32file[i] = values.next_double(); + tb->efile[i] = values.next_double(); + } catch (TokenizerException &) { + ++cerror; + } + } + } else { + for (int i = 0; i < 2 * tb->ninput * tb->ninput * tb->ninput; i++) { + line = reader.next_line(11); + try { + ValueTokenizer values(line); + values.next_int(); + tb->r12file[i] = values.next_double(); + tb->r13file[i] = values.next_double(); + tb->thetafile[i] = values.next_double(); + tb->f11file[i] = values.next_double(); + tb->f12file[i] = values.next_double(); + tb->f21file[i] = values.next_double(); + tb->f22file[i] = values.next_double(); + tb->f31file[i] = values.next_double(); + tb->f32file[i] = values.next_double(); + tb->efile[i] = values.next_double(); + } catch (TokenizerException &) { + ++cerror; + } + } + } + + // warn if data was read incompletely, e.g. columns were missing + + if (cerror) + error->warning(FLERR, "{} of {} lines in table incomplete or could not be parsed", cerror, + tb->ninput); +} + +/* ---------------------------------------------------------------------- + extract attributes from parameter line in table section + format of line: N value FP fplo fphi EQ theta0 + N is required, other params are optional + + only called by read_table, only called by proc 0 +------------------------------------------------------------------------- */ + +void PairThreebodyTable::param_extract(Table *tb, char *line) +{ + tb->ninput = 0; + tb->rmin = 0.0; + tb->rmax = 0.0; + + try { + ValueTokenizer values(line); + + while (values.has_next()) { + std::string word = values.next_string(); + + if (word == "N") { + tb->ninput = values.next_int(); + } else if (word == "rmin") { + tb->rmin = values.next_double(); + } else if (word == "rmax") { + tb->rmax = values.next_double(); + } else { + error->one(FLERR, "Invalid keyword {} in angle table parameters", word); + } + } + } catch (TokenizerException &e) { + error->one(FLERR, e.what()); + } + + if (tb->ninput == 0) error->one(FLERR, "threebodytable parameters did not set N"); + if (tb->rmin == 0.0) error->one(FLERR, "threebodytable parameters did not set rmin"); + if (tb->rmax == 0.0) error->one(FLERR, "threebodytable parameters did not set rmax"); +} + +/* ---------------------------------------------------------------------- + broadcast read-in table info from proc 0 to other procs + this function communicates these values in Table: + ninput,afile,efile,ffile,fpflag,fplo,fphi,theta0 +------------------------------------------------------------------------- */ + +void PairThreebodyTable::bcast_table(Table *tb, bool symmetric) +{ + MPI_Bcast(&tb->ninput, 1, MPI_INT, 0, world); + + int me; + MPI_Comm_rank(world, &me); + if (me > 0) { + // if it is a symmetric threebody interaction, less table entries are required + if (symmetric == true) { + memory->create(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r12file"); + memory->create(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:r13file"); + memory->create(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), + "mltable:thetafile"); + memory->create(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f11file"); + memory->create(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f12file"); + memory->create(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f21file"); + memory->create(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f22file"); + memory->create(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f31file"); + memory->create(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:f32file"); + memory->create(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), "mltable:efile"); + } + // else, more (full) table entries are required + else { + memory->create(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r12file"); + memory->create(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:r13file"); + memory->create(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:thetafile"); + memory->create(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f11file"); + memory->create(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f12file"); + memory->create(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f21file"); + memory->create(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f22file"); + memory->create(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f31file"); + memory->create(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:f32file"); + memory->create(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, "mltable:efile"); + } + } + + // if it is a symmetric threebody interaction, less table entries are required + if (symmetric == true) { + MPI_Bcast(tb->r12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->r13file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->thetafile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f11file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f12file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f21file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f22file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f31file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f32file, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, tb->ninput * tb->ninput * (tb->ninput + 1), MPI_DOUBLE, 0, world); + } + // else, more (full) table entries are required + else { + MPI_Bcast(tb->r12file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->r13file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->thetafile, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f11file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f12file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f21file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f22file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f31file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->f32file, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + MPI_Bcast(tb->efile, 2 * tb->ninput * tb->ninput * tb->ninput, MPI_DOUBLE, 0, world); + } + + MPI_Bcast(&tb->rmin, 1, MPI_DOUBLE, 0, world); + MPI_Bcast(&tb->rmax, 1, MPI_DOUBLE, 0, world); +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::free_param(Param *pm) +{ + // call free_table to destroy associated threebodytables + free_table(pm->mltable); + // then destroy associated threebodytable + delete[] pm->tablename; + delete[] pm->keyword; + memory->sfree(pm->mltable); +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::free_table(Table *tb) +{ + memory->destroy(tb->r12file); + memory->destroy(tb->r13file); + memory->destroy(tb->thetafile); + memory->destroy(tb->f11file); + memory->destroy(tb->f12file); + memory->destroy(tb->f21file); + memory->destroy(tb->f22file); + memory->destroy(tb->f31file); + memory->destroy(tb->f32file); + memory->destroy(tb->efile); +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::null_table(Table *tb) +{ + tb->r12file = tb->r13file = tb->thetafile = nullptr; + tb->f11file = tb->f12file = nullptr; + tb->f21file = tb->f22file = nullptr; + tb->f31file = tb->f32file = nullptr; + tb->efile = nullptr; +} + +/* ---------------------------------------------------------------------- + calculate potential u and force f at angle x +------------------------------------------------------------------------- */ + +void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double theta, double &f11, + double &f12, double &f21, double &f22, double &f31, double &f32, + double &u) +{ + int i, itable, nr12, nr13, ntheta; + double dr, dtheta; + dr = (pm->mltable->rmax - pm->mltable->rmin) / (pm->mltable->ninput - 1); + dtheta = (180.0 - 0.0) / (pm->mltable->ninput * 2); + + //lookup scheme + + // if it is a symmetric threebody interaction, less table entries are required + if (pm->symmetric == true) { + nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } + nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; } + nr13 -= nr12; + ntheta = (theta - 0.00000001) / dtheta; + if (theta == 180.0) { ntheta = 79; } + itable = 0; + for (i = 0; i < nr12; i++) { itable += (pm->mltable->ninput - i); } + itable += nr13; + itable *= (pm->mltable->ninput * 2); + itable += ntheta; + } else { + // else, more (full) table entries are required + nr12 = (r12 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r12 == (pm->mltable->rmin - 0.5 * dr)) { nr12 = 0; } + nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; + if (r13 == (pm->mltable->rmin - 0.5 * dr)) { nr13 = 0; } + ntheta = (theta - 0.00000001) / dtheta; + if (theta == 180.0) { ntheta = 79; } + itable = nr12 * (pm->mltable->ninput); + itable += nr13; + itable *= (pm->mltable->ninput * 2); + itable += ntheta; + } + + f11 = pm->mltable->f11file[itable]; + f12 = pm->mltable->f12file[itable]; + f21 = pm->mltable->f21file[itable]; + f22 = pm->mltable->f22file[itable]; + f31 = pm->mltable->f31file[itable]; + f32 = pm->mltable->f32file[itable]; + u = pm->mltable->efile[itable]; +} + +/* ---------------------------------------------------------------------- */ + +void PairThreebodyTable::threebody(Param *paramijk, double rsq1, double rsq2, double *delr1, + double *delr2, double *fi, double *fj, double *fk, int eflag, + double &eng) +{ + double r12, r13, theta, rinv, cs; + + double f11, f12, f21, f22, f31, f32, u, temp; + bool swapped; + double dr; + dr = (paramijk->mltable->rmax - paramijk->mltable->rmin) / (paramijk->mltable->ninput - 1); + + //if swap indices or not + swapped = false; + + r12 = sqrt(rsq1); + r13 = sqrt(rsq2); + rinv = 1.0 / (r12 * r13); + cs = (delr1[0] * delr2[0] + delr1[1] * delr2[1] + delr1[2] * delr2[2]) * rinv; + //compute angle between r12 and r13 in degrees + theta = acos(cs) * 180.0 / MY_PI; + + //if r12 > r13 swap them, as in lookup table always r13 > r12 do to symmetry reasons + if (r12 > r13) { + temp = r12; + r12 = r13; + r13 = temp; + swapped = true; + } + + //look up forces and energy in table belonging to parameter set paramijk + + //only do lookup and add three-body interactions if r12 and r13 are both between rmin and rmax + + if ((r12 >= (paramijk->mltable->rmin - 0.5 * dr)) && + (r13 <= (paramijk->mltable->rmax + 0.5 * dr)) && + (r13 >= (paramijk->mltable->rmin - 0.5 * dr)) && + (r13 <= (paramijk->mltable->rmax + 0.5 * dr))) { + uf_lookup(paramijk, r12, r13, theta, f11, f12, f21, f22, f31, f32, u); + } else { + f11 = f12 = f21 = f22 = f31 = f32 = u = 0.0; + } + + // if the indices have been swapped, swap them back + if (swapped == true) { + temp = r12; + r12 = r13; + r13 = temp; + temp = f11; + f11 = f12; + f12 = temp; + temp = f21; + f21 = f31; + f31 = temp; + temp = f22; + f22 = -f32; + f32 = -temp; + } + + fi[0] = delr1[0] * f11 + delr2[0] * f12; + fi[1] = delr1[1] * f11 + delr2[1] * f12; + fi[2] = delr1[2] * f11 + delr2[2] * f12; + + fj[0] = delr1[0] * f21 + (delr2[0] - delr1[0]) * f22; + fj[1] = delr1[1] * f21 + (delr2[1] - delr1[1]) * f22; + fj[2] = delr1[2] * f21 + (delr2[2] - delr1[2]) * f22; + + fk[0] = delr2[0] * f31 + (delr2[0] - delr1[0]) * f32; + fk[1] = delr2[1] * f31 + (delr2[1] - delr1[1]) * f32; + fk[2] = delr2[2] * f31 + (delr2[2] - delr1[2]) * f32; + + if (eflag) eng = u; +} diff --git a/src/MANYBODY/pair_threebody_table.h b/src/MANYBODY/pair_threebody_table.h new file mode 100644 index 0000000000..218bfeebd8 --- /dev/null +++ b/src/MANYBODY/pair_threebody_table.h @@ -0,0 +1,89 @@ +/* -*- 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(threebody/table,PairThreebodyTable); +// clang-format on +#else + +#ifndef LMP_PAIR_THREEBODY_TABLE_H +#define LMP_PAIR_THREEBODY_TABLE_H + +#include "pair.h" + +namespace LAMMPS_NS { + +class PairThreebodyTable : public Pair { + public: + PairThreebodyTable(class LAMMPS *); + ~PairThreebodyTable() override; + void compute(int, int) override; + void coeff(int, char **) override; + double init_one(int, int) override; + void init_style() override; + + static constexpr int NPARAMS_PER_LINE = 8; + + // no write or read from binary restart file + + // struct for threebody/table + struct Table { + int ninput; + double rmin, rmax; + double *r12file, *r13file, *thetafile, *f11file, *f12file, *f21file, *f22file, *f31file, + *f32file, *efile; + }; + + struct Param { + double cut, cutsq; + int ielement, jelement, kelement; + bool symmetric; // whether it is a symmetric table or not + int tablenamelength; // length of table name + char *tablename; // name of associated angular table + int keywordlength; // length of key in table + char *keyword; // key in table + int tabstyle, tablength; // length of interpolation table (not ninput) and style + Table *mltable; // threebody table + }; + + protected: + double cutmax; // max cutoff for all elements + Param *params; // parameter set for an I-J-K interaction + int maxshort; // size of short neighbor list array + int *neighshort; // short neighbor list array + + void settings(int, char **) override; + virtual void allocate(); + void read_file(char *); + virtual void setup_params(); + void threebody(Param *, double, double, double *, double *, double *, double *, double *, int, + double &); + + void read_table(Table *, char *, char *, bool); + void bcast_table(Table *, bool); + void null_table(Table *); + + void free_table(Table *); + void free_param(Param *); + + void param_extract(Table *, char *); + + void uf_lookup(Param *, double, double, double, double &, double &, double &, double &, double &, + double &, double &); +}; + +} // namespace LAMMPS_NS + +#endif +#endif diff --git a/unittest/force-styles/tests/1-1-1.table b/unittest/force-styles/tests/1-1-1.table new file mode 100644 index 0000000000..76d8f8a9ec --- /dev/null +++ b/unittest/force-styles/tests/1-1-1.table @@ -0,0 +1,1875 @@ +ENTRY1 +N 12 rmin 2.55 rmax 3.65 + +1 2.55 2.55 3.75 -867.212 -611.273 867.212 21386.8 611.273 -21386.8 0.0 +2 2.55 2.55 11.25 -621.539 -411.189 621.539 5035.95 411.189 -5035.95 0.0 +3 2.55 2.55 18.75 -394.167 -243.287 394.167 1722.21 243.287 -1722.21 0.0 +4 2.55 2.55 26.25 -218.789 -127.402 218.789 560.206 127.402 -560.206 0.0 +5 2.55 2.55 33.75 -104.252 -59.5774 104.252 156.639 59.5774 -156.639 0.0 +6 2.55 2.55 41.25 -41.0722 -24.6716 41.072 36.4446 24.6716 -36.4446 0.0 +7 2.55 2.55 48.75 -12.357 -8.38061 12.3571 7.1117 8.38062 -7.1117 0.0 +8 2.55 2.55 56.25 -2.29912 -1.68047 2.29907 0.91657 1.68048 -0.916568 0.0 +9 2.55 2.55 63.75 -0.0509977 0.327321 0.0509129 -0.304729 -0.327319 0.30474 0.0 +10 2.55 2.55 71.25 0.0345509 0.431792 -0.0345867 -0.382614 -0.431782 0.382616 0.0 +11 2.55 2.55 78.75 -0.00019898 0.179593 0.000319523 -0.292658 -0.179608 0.292661 0.0 +12 2.55 2.55 86.25 0.154169 0.138217 -0.154088 -0.302917 -0.138224 0.302914 0.0 +13 2.55 2.55 93.75 0.327691 0.263922 -0.327675 -0.340147 -0.263894 0.340148 0.0 +14 2.55 2.55 101.25 0.382895 0.350591 -0.382883 -0.297308 -0.350546 0.297312 0.0 +15 2.55 2.55 108.75 0.300955 0.297417 -0.300746 -0.173862 -0.297437 0.173872 0.0 +16 2.55 2.55 116.25 0.138507 0.141879 -0.138328 -0.0349372 -0.1418 0.0349415 0.0 +17 2.55 2.55 123.75 -0.0287949 -0.0286834 0.0286744 0.065848 0.0287665 -0.0658601 0.0 +18 2.55 2.55 131.25 -0.160323 -0.164235 0.160302 0.120341 0.164191 -0.120297 0.0 +19 2.55 2.55 138.75 -0.274013 -0.280673 0.274077 0.156939 0.280642 -0.156913 0.0 +20 2.55 2.55 146.25 -0.42361 -0.430992 0.423711 0.212433 0.430824 -0.212358 0.0 +21 2.55 2.55 153.75 -0.648177 -0.651719 0.648516 0.305821 0.651726 -0.305791 0.0 +22 2.55 2.55 161.25 -0.93181 -0.926724 0.931895 0.426805 0.926702 -0.426778 0.0 +23 2.55 2.55 168.75 -1.20276 -1.18735 1.20273 0.541966 1.18745 -0.542019 0.0 +24 2.55 2.55 176.25 -1.36933 -1.34705 1.3691 0.612284 1.34703 -0.612297 0.0 +25 2.55 2.65 3.75 -784.444 -675.519 784.444 19696.9 675.519 -19696.9 0.0 +26 2.55 2.65 11.25 -542.941 -440.852 542.941 5300.59 440.852 -5300.59 0.0 +27 2.55 2.65 18.75 -325.839 -241.234 325.839 1817.37 241.234 -1817.37 0.0 +28 2.55 2.65 26.25 -169.421 -111.015 169.421 580.214 111.015 -580.214 0.0 +29 2.55 2.65 33.75 -74.994 -43.3669 74.994 155.496 43.3669 -155.496 0.0 +30 2.55 2.65 41.25 -27.0736 -14.8824 27.0736 33.1152 14.8824 -33.1152 0.0 +31 2.55 2.65 48.75 -7.12613 -4.62454 7.12621 5.36809 4.62453 -5.36811 0.0 +32 2.55 2.65 56.25 -0.874199 -1.13723 0.874234 0.34195 1.13723 -0.341919 0.0 +33 2.55 2.65 63.75 0.204812 -0.0406907 -0.204883 -0.442652 0.0407084 0.442642 0.0 +34 2.55 2.65 71.25 0.0904568 0.154881 -0.0905494 -0.435451 -0.154894 0.435459 0.0 +35 2.55 2.65 78.75 0.0458835 0.126591 -0.0460614 -0.333955 -0.126573 0.33396 0.0 +36 2.55 2.65 86.25 0.168148 0.163197 -0.168343 -0.309845 -0.163197 0.309848 0.0 +37 2.55 2.65 93.75 0.296449 0.261093 -0.296361 -0.307947 -0.261084 0.307954 0.0 +38 2.55 2.65 101.25 0.329963 0.311331 -0.329831 -0.254571 -0.311318 0.254565 0.0 +39 2.55 2.65 108.75 0.253841 0.255391 -0.253789 -0.146686 -0.255437 0.146721 0.0 +40 2.55 2.65 116.25 0.107857 0.119105 -0.107492 -0.0254819 -0.119136 0.0254837 0.0 +41 2.55 2.65 123.75 -0.0492191 -0.0344023 0.0490594 0.0707149 0.0343792 -0.0707119 0.0 +42 2.55 2.65 131.25 -0.180513 -0.166858 0.180388 0.1322 0.16692 -0.132248 0.0 +43 2.55 2.65 138.75 -0.300448 -0.291041 0.300451 0.178321 0.291015 -0.178345 0.0 +44 2.55 2.65 146.25 -0.45666 -0.451363 0.456715 0.239144 0.451427 -0.239145 0.0 +45 2.55 2.65 153.75 -0.684349 -0.67857 0.684481 0.332093 0.678651 -0.332112 0.0 +46 2.55 2.65 161.25 -0.966732 -0.954719 0.966651 0.448833 0.954615 -0.448783 0.0 +47 2.55 2.65 168.75 -1.23353 -1.21297 1.23383 0.558954 1.21297 -0.558949 0.0 +48 2.55 2.65 176.25 -1.39695 -1.37031 1.39698 0.626037 1.37022 -0.625967 0.0 +49 2.55 2.75 3.75 -668.413 -701.057 668.413 15096.3 701.057 -15096.3 0.0 +50 2.55 2.75 11.25 -452.8 -464.411 452.8 5130.32 464.411 -5130.32 0.0 +51 2.55 2.75 18.75 -256.012 -246.87 256.012 1797.07 246.87 -1797.07 0.0 +52 2.55 2.75 26.25 -123.333 -105.643 123.333 565.052 105.643 -565.052 0.0 +53 2.55 2.75 33.75 -50.2709 -35.7913 50.2709 144.93 35.7913 -144.93 0.0 +54 2.55 2.75 41.25 -16.78 -9.69921 16.78 28.1038 9.69923 -28.1038 0.0 +55 2.55 2.75 48.75 -4.12155 -2.37411 4.12164 3.76214 2.3741 -3.76217 0.0 +56 2.55 2.75 56.25 -0.484016 -0.658362 0.484128 0.146857 0.658338 -0.146846 0.0 +57 2.55 2.75 63.75 0.0687647 -0.20106 -0.0687734 -0.260534 0.20103 0.260497 0.0 +58 2.55 2.75 71.25 -0.00147066 -0.0603687 0.0015277 -0.268714 0.0604159 0.268722 0.0 +59 2.55 2.75 78.75 0.0156999 0.0125791 -0.0159656 -0.252993 -0.0125614 0.252974 0.0 +60 2.55 2.75 86.25 0.136925 0.119249 -0.13684 -0.269725 -0.11924 0.269725 0.0 +61 2.55 2.75 93.75 0.247327 0.234358 -0.247334 -0.272826 -0.234332 0.272827 0.0 +62 2.55 2.75 101.25 0.281753 0.286511 -0.281826 -0.224691 -0.286549 0.224691 0.0 +63 2.55 2.75 108.75 0.226138 0.242659 -0.226349 -0.131815 -0.24272 0.131841 0.0 +64 2.55 2.75 116.25 0.106433 0.12752 -0.10664 -0.0258695 -0.127594 0.0258609 0.0 +65 2.55 2.75 123.75 -0.0277616 -0.00630627 0.0276778 0.0615222 0.00630865 -0.0614969 0.0 +66 2.55 2.75 131.25 -0.142446 -0.124893 0.142414 0.118979 0.124975 -0.11903 0.0 +67 2.55 2.75 138.75 -0.248783 -0.237903 0.248779 0.161562 0.237995 -0.161575 0.0 +68 2.55 2.75 146.25 -0.392668 -0.385233 0.392627 0.216964 0.385134 -0.21689 0.0 +69 2.55 2.75 153.75 -0.606858 -0.595071 0.606818 0.302592 0.595088 -0.302606 0.0 +70 2.55 2.75 161.25 -0.874793 -0.851019 0.874799 0.411383 0.850969 -0.411357 0.0 +71 2.55 2.75 168.75 -1.12893 -1.0911 1.12904 0.514712 1.09102 -0.514675 0.0 +72 2.55 2.75 176.25 -1.28457 -1.23755 1.28455 0.577854 1.23747 -0.577828 0.0 +73 2.55 2.85 3.75 -540.757 -671.949 540.757 11232.9 671.949 -11232.9 0.0 +74 2.55 2.85 11.25 -358.962 -456.955 358.962 4626.32 456.955 -4626.32 0.0 +75 2.55 2.85 18.75 -189.205 -242.387 189.205 1670.73 242.387 -1670.73 0.0 +76 2.55 2.85 26.25 -82.3789 -101.034 82.3789 518.217 101.034 -518.217 0.0 +77 2.55 2.85 33.75 -30.0098 -32.1026 30.0098 126.998 32.1025 -126.998 0.0 +78 2.55 2.85 41.25 -9.21751 -7.56922 9.21749 22.2838 7.5692 -22.2838 0.0 +79 2.55 2.85 48.75 -2.28489 -1.50529 2.28485 2.35574 1.50529 -2.35573 0.0 +80 2.55 2.85 56.25 -0.358049 -0.489852 0.357948 0.0188984 0.489874 -0.0189109 0.0 +81 2.55 2.85 63.75 -0.00522043 -0.307792 0.00494878 -0.134592 0.307776 0.134574 0.0 +82 2.55 2.85 71.25 0.00323495 -0.2024 -0.00313048 -0.169997 0.202387 0.169981 0.0 +83 2.55 2.85 78.75 0.0415278 -0.0778296 -0.0414056 -0.213315 0.077898 0.213326 0.0 +84 2.55 2.85 86.25 0.131889 0.069504 -0.132199 -0.248098 -0.0695577 0.248098 0.0 +85 2.55 2.85 93.75 0.214594 0.193542 -0.214655 -0.244475 -0.193398 0.244477 0.0 +86 2.55 2.85 101.25 0.244494 0.247624 -0.244635 -0.195685 -0.247697 0.195696 0.0 +87 2.55 2.85 108.75 0.201434 0.218545 -0.201617 -0.114828 -0.218615 0.114846 0.0 +88 2.55 2.85 116.25 0.0998591 0.127904 -0.0997024 -0.024899 -0.127956 0.0249269 0.0 +89 2.55 2.85 123.75 -0.0181479 0.0163555 0.0181766 0.049407 -0.0163067 -0.0494209 0.0 +90 2.55 2.85 131.25 -0.11898 -0.0876934 0.119352 0.098005 0.0875449 -0.0979311 0.0 +91 2.55 2.85 138.75 -0.214707 -0.191866 0.214605 0.134596 0.191898 -0.13457 0.0 +92 2.55 2.85 146.25 -0.347993 -0.330815 0.348041 0.185048 0.330869 -0.185107 0.0 +93 2.55 2.85 153.75 -0.550177 -0.528952 0.549981 0.265291 0.528797 -0.265232 0.0 +94 2.55 2.85 161.25 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table +pre_commands: ! | + variable units index real + variable newton_pair delete + variable newton_pair index on + shell cp ${input_dir}/table_CG_CG_CG.txt . +post_commands: ! "" +input_file: in.metal +pair_style: hybrid/overlay table linear 1200 sw/angle/table +pair_coeff: ! | + * * table ${input_dir}/table_CG_CG.txt VOTCA + * * sw/angle/table ${input_dir}/spce.sw type type +extract: ! "" +natoms: 32 +init_vdwl: 2428.9633428241673 +init_coul: 0 +init_stress: ! |2- + 2.1799808252981104e+04 2.2098847758334741e+04 1.5227317495796946e+04 5.5915487284825185e+03 4.2330141376182507e+02 -2.1635648030093221e+03 +init_forces: ! |2 + 1 -3.5272456427265922e+02 4.7896703188444229e+02 7.6160632749768567e+01 + 2 -2.2734507500176406e+01 -1.5821645847684510e+02 1.1028261572305695e+02 + 3 -3.6932223674029137e+02 1.7315628979419187e+03 -5.2288079251214720e+02 + 4 3.1116044194470057e+01 -3.1009878149268530e+01 -6.8414290700926671e+01 + 5 1.2157567668233901e+03 1.3361425827696451e+03 -2.4428700622833938e+02 + 6 2.1498603159595226e+02 1.2379258234822432e+01 -1.8192892150594932e+02 + 7 -5.8065242995364076e+02 6.3615913954340272e+02 -5.8940661342540871e+01 + 8 -2.9330102622037936e+02 -1.4478456371145094e+02 3.4992669050834974e+02 + 9 5.4581529315399578e+01 -1.0085658890730177e+02 -4.3539166606697755e+01 + 10 -7.5328757518773557e+02 -1.9208550331031577e+03 -5.9929086772884966e+02 + 11 -6.2073979508185595e+01 -9.3172505877146349e+01 8.8201736909256510e+01 + 12 5.2022495622775352e+02 -6.4668600468680108e+02 -1.8086255931588799e+01 + 13 -1.4637585277113917e+02 -2.4193749312797078e+01 -1.3497675472534843e+02 + 14 2.2785633726795228e+02 -1.4050021950202930e+02 4.2957377860079254e+02 + 15 -4.1589593903912913e+01 5.6849936807240290e+01 -5.3315771137404397e+01 + 16 5.0207265346701280e+02 -4.3553084670415353e+02 2.2270110539464073e+02 + 17 2.7243217976852867e+02 6.7842110608020960e+02 -1.8488293016613730e+02 + 18 -1.6339467540544510e+03 -8.6208840396403559e+02 -5.2809809085219297e+02 + 19 -1.8146991394127588e+03 -1.4248970633821093e+03 1.6246778777497133e+02 + 20 5.0143947854312678e+01 3.0349353798587607e+01 -7.6753179337391444e+01 + 21 1.1359392702527382e+03 6.7780617382057903e+02 -2.1777379118829096e+01 + 22 2.6318213617558456e+01 -1.1442799194941128e+02 -4.0723882345600529e+01 + 23 1.0173532367943421e+03 1.4870722398544501e+03 -3.3061556638580618e+02 + 24 1.8951324945224176e+03 1.3655558041004167e+03 6.3746947970957035e+02 + 25 2.1139286860441129e+02 -1.4343085616543428e+02 -2.4472193090284622e+02 + 26 -6.6054117554868481e+02 -1.7214679588856484e+03 1.1872792057456782e+03 + 27 3.8554823693482177e+02 -2.4263768110018356e+02 -1.4505783275426307e+01 + 28 -1.6156920382667545e+02 3.2681073686927527e+02 4.0195534333261003e+02 + 29 1.0269877810330740e+03 1.0972018261937728e+03 -4.9239365569732279e+01 + 30 -7.7183246664884393e+01 -1.1163723935859770e+02 -5.6015149765282524e+02 + 31 2.7330076741933460e+01 -6.2134053241130312e+02 3.7926314422192496e+02 + 32 -1.8451713394504984e+03 -9.7754451225108528e+02 -6.8151426644039077e+01 +run_vdwl: 2428.764401023566 +run_coul: 0 +run_stress: ! |2- + 2.1807179009069081e+04 2.2096249577665836e+04 1.5217251424717178e+04 5.5876293741471409e+03 4.2481794037948595e+02 -2.1641073132805273e+03 +run_forces: ! |2 + 1 -3.5657232205619187e+02 4.8051759317525114e+02 7.4589821279043520e+01 + 2 -2.2890330563537752e+01 -1.5847929947391452e+02 1.1057024581491029e+02 + 3 -3.7048240284136381e+02 1.7274339155425446e+03 -5.2721183867080663e+02 + 4 3.1213113517876284e+01 -3.0972108629752253e+01 -6.8362160774369471e+01 + 5 1.2131778379678060e+03 1.3324719919494626e+03 -2.4196312117000102e+02 + 6 2.1588387878389867e+02 1.2017400433555963e+01 -1.8323099068613300e+02 + 7 -5.8298397256607473e+02 6.3858638821865122e+02 -5.9272595884065503e+01 + 8 -2.9450691866540427e+02 -1.4488601302098704e+02 3.5084177622838757e+02 + 9 5.5071730152343321e+01 -1.0126346692429934e+02 -4.3948685147789718e+01 + 10 -7.4709028759946739e+02 -1.9173399004644243e+03 -5.9495231666550546e+02 + 11 -6.1959233740417524e+01 -9.3373357444258517e+01 8.7926257027673998e+01 + 12 5.2278142223716191e+02 -6.4849088771234563e+02 -1.8113808074276363e+01 + 13 -1.4714650249643290e+02 -2.5131629765603009e+01 -1.3479374072464537e+02 + 14 2.2857040301009684e+02 -1.3768541975979431e+02 4.2806018886113947e+02 + 15 -4.1477060277693703e+01 5.7115876564426109e+01 -5.3039366059682528e+01 + 16 4.9944201304657383e+02 -4.3383072035483559e+02 2.2091297501303973e+02 + 17 2.7228851840542382e+02 6.7799738753924669e+02 -1.8446508468678948e+02 + 18 -1.6336221792482595e+03 -8.5972791234834551e+02 -5.2898505983077177e+02 + 19 -1.8135957890859013e+03 -1.4238141052528933e+03 1.6225337159545035e+02 + 20 5.0092828583367634e+01 3.0471251647078265e+01 -7.6722240263741099e+01 + 21 1.1355438484696886e+03 6.7519841904221255e+02 -2.0182855479720033e+01 + 22 2.6571960650017800e+01 -1.1420696745726380e+02 -4.0529746043707348e+01 + 23 1.0263737261398123e+03 1.4932072283307180e+03 -3.2636823427367165e+02 + 24 1.8952730712010357e+03 1.3642712022544688e+03 6.3847090965522716e+02 + 25 2.1193565520738500e+02 -1.4318069871618528e+02 -2.4487119695300959e+02 + 26 -6.5812362830257700e+02 -1.7188102078185152e+03 1.1859492616184705e+03 + 27 3.8565010020982788e+02 -2.4238978364677456e+02 -1.4837594446360082e+01 + 28 -1.6123154438363622e+02 3.2723676308792528e+02 4.0126611479067810e+02 + 29 1.0251768164068674e+03 1.0954706244344939e+03 -4.9292343676448787e+01 + 30 -7.7077129341229522e+01 -1.1123357160671468e+02 -5.6043482841374544e+02 + 31 2.5726118886179297e+01 -6.2166714125994793e+02 3.8003828834174129e+02 + 32 -1.8520137417071724e+03 -9.8551285056318022e+02 -6.9301402300522653e+01 +... diff --git a/unittest/force-styles/tests/atomic-pair-threebody_table.yaml b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml new file mode 100644 index 0000000000..605f18a9a6 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-threebody_table.yaml @@ -0,0 +1,98 @@ +--- +lammps_version: 4 May 2022 +tags: generated +date_generated: Wed Jun 1 15:28:13 2022 +epsilon: 1e-05 +skip_tests: single +prerequisites: ! | + pair threebody/table + pair table +pre_commands: ! | + variable units index real + variable newton_pair delete + variable newton_pair index on + shell cp ${input_dir}/1-1-1.table . + shell cp ${input_dir}/1-1-2.table . +post_commands: ! "" +input_file: in.metal +pair_style: hybrid/overlay table linear 1200 threebody/table +pair_coeff: ! | + * * table ${input_dir}/table_CG_CG.txt VOTCA + * * threebody/table ${input_dir}/spce2.3b type1 type2 +extract: ! "" +natoms: 32 +init_vdwl: 1491.9850663210582 +init_coul: 0 +init_stress: ! |2- + 2.1388163370760823e+04 2.1664558645983379e+04 1.4729243404366314e+04 5.6495516964437775e+03 5.1637900223635859e+02 -2.2491014848350428e+03 +init_forces: ! |2 + 1 -3.4809429741393029e+02 4.6567597414239913e+02 9.4441973687110405e+01 + 2 -1.8412192720214428e+01 -1.6122507911305391e+02 1.1798397229543718e+02 + 3 -3.6959552927057359e+02 1.7366664628134174e+03 -5.2433878744101696e+02 + 4 1.9704833162904933e+01 -2.8473480842310366e+01 -7.6632873700899410e+01 + 5 1.2286660791793993e+03 1.3189646599149826e+03 -2.5750328829062335e+02 + 6 2.3230773636573508e+02 1.3236909769358112e+01 -1.6536673989911372e+02 + 7 -5.9250555047871524e+02 6.4419772822168966e+02 -7.3421471775369668e+01 + 8 -2.7993451614515635e+02 -1.3398848087050882e+02 3.4786818228776917e+02 + 9 6.0102535250319256e+01 -8.2958743522890487e+01 -4.2554780357129808e+01 + 10 -7.7091710125156442e+02 -1.9316366702146124e+03 -5.7574889508217711e+02 + 11 -6.6141742740805213e+01 -8.9045678804585251e+01 9.2760444861105910e+01 + 12 5.3526455218407943e+02 -6.5780369404995440e+02 -9.4845914108869884e+00 + 13 -1.6564083090865202e+02 -2.1519923677640854e+01 -1.3123092115579615e+02 + 14 2.3337854905367016e+02 -1.1893053800382607e+02 4.3706653618942192e+02 + 15 -4.7292738629250245e+01 6.1031002391688908e+01 -4.2739580007555375e+01 + 16 5.0083107755149183e+02 -4.2750321084667428e+02 2.3013161197871258e+02 + 17 2.9344728675986164e+02 6.8063155134388398e+02 -1.9478515772339574e+02 + 18 -1.6545067282255825e+03 -8.7660521680902912e+02 -5.2486018536431391e+02 + 19 -1.7992841953748712e+03 -1.4223424241054529e+03 1.3975194023223264e+02 + 20 5.3624371129881432e+01 4.2727424976681945e+01 -7.2478104483156997e+01 + 21 1.0897088707455639e+03 7.2603975137317627e+02 -5.1120443430894568e+01 + 22 2.9564358575254730e+01 -1.1955500923091164e+02 -5.6658561557696522e+01 + 23 1.0024095663866029e+03 1.4815830194767184e+03 -3.4241061954729582e+02 + 24 1.8958818608698684e+03 1.3513089573990835e+03 6.4474764645157461e+02 + 25 2.1916799984257568e+02 -1.3480959959762640e+02 -2.5143909195778633e+02 + 26 -6.7819370861387029e+02 -1.7332731917983826e+03 1.1759045104066886e+03 + 27 3.9534539412579926e+02 -2.5831579543312483e+02 -3.0068663848303565e+01 + 28 -1.7049475634836011e+02 3.0557653380225258e+02 3.9667516538156866e+02 + 29 1.0124807267829628e+03 1.0704993768753102e+03 -6.6827000765975839e+01 + 30 -6.0958426550901464e+01 -1.2048001317378247e+02 -5.4659311407722760e+02 + 31 2.7988221050038256e+01 -6.0346016941066136e+02 3.8578368661473195e+02 + 32 -1.8079021293566357e+03 -9.7620852873268325e+02 -2.6848072654532874e+01 +run_vdwl: 1491.7709826398068 +run_coul: 0 +run_stress: ! |2- + 2.1425064502585417e+04 2.1669158423280089e+04 1.4747818832883342e+04 5.6707077802984231e+03 5.4904652273389740e+02 -2.2288016407219948e+03 +run_forces: ! |2 + 1 -3.5191405522221208e+02 4.6719496439671821e+02 9.5160203317446630e+01 + 2 -1.8514912253517174e+01 -1.6167539395717191e+02 1.1813103212569202e+02 + 3 -3.7131956856014324e+02 1.7323797805692438e+03 -5.3074350641727199e+02 + 4 1.9443697338922082e+01 -2.8705869694043574e+01 -7.6619749545143492e+01 + 5 1.2260941309164493e+03 1.3152677694284498e+03 -2.5516802038260235e+02 + 6 2.3322089165638701e+02 1.2862869405899247e+01 -1.6667928243690179e+02 + 7 -5.9486664911064634e+02 6.4667229208938795e+02 -7.3770515588557785e+01 + 8 -2.8115980510834169e+02 -1.3411610929266357e+02 3.4879265918581427e+02 + 9 6.0619815294130184e+01 -8.3407515617420799e+01 -4.2999027435430953e+01 + 10 -7.6429388783007221e+02 -1.9278828213213337e+03 -5.7135063514687909e+02 + 11 -6.6016349831195143e+01 -8.9273528569753211e+01 9.2448231530143218e+01 + 12 5.3785966085411701e+02 -6.5959880855240010e+02 -9.4946135547062909e+00 + 13 -1.6641765862714641e+02 -2.2476690068776783e+01 -1.3101354808256795e+02 + 14 2.3412385380018750e+02 -1.1604834858772836e+02 4.3551831586668749e+02 + 15 -4.7170704261276846e+01 6.1314362285436715e+01 -4.2456307464845409e+01 + 16 4.9810572379063296e+02 -4.2579585263982955e+02 2.2832018077001956e+02 + 17 2.8312588438935751e+02 6.6818248758640414e+02 -2.0387201756671962e+02 + 18 -1.6531905535811466e+03 -8.7325660040293678e+02 -5.2578287557408930e+02 + 19 -1.7717540076086393e+03 -1.4078190114507104e+03 1.5867151421748673e+02 + 20 5.3592891283041261e+01 4.2790401518478163e+01 -7.2482601253922383e+01 + 21 1.0838596264146349e+03 7.2319003723887010e+02 -4.8376931553139812e+01 + 22 2.9966891580030588e+01 -1.1952124544144279e+02 -5.6490752521580006e+01 + 23 1.0114992761256929e+03 1.4877360943225701e+03 -3.3815548489754946e+02 + 24 1.8960185852616901e+03 1.3500190426973886e+03 6.4578239684187895e+02 + 25 2.1972099306244061e+02 -1.3453156341222555e+02 -2.5160650947118697e+02 + 26 -6.7764066859903267e+02 -1.7320367725724675e+03 1.1718183638063283e+03 + 27 3.9544661983654925e+02 -2.5857342971810368e+02 -3.0379689818002142e+01 + 28 -1.7960213685989305e+02 3.0633168671228430e+02 3.8807838388686309e+02 + 29 1.0106463589881000e+03 1.0687745018889480e+03 -6.6861303703586529e+01 + 30 -6.0852844150139362e+01 -1.2007219497990148e+02 -5.4687005523315872e+02 + 31 2.6341847548417515e+01 -6.0380405513895437e+02 3.8656694437683996e+02 + 32 -1.8149728033842284e+03 -9.8411584459831852e+02 -2.8109959690485834e+01 +... diff --git a/unittest/force-styles/tests/spce.sw b/unittest/force-styles/tests/spce.sw new file mode 100644 index 0000000000..8b0fd70f61 --- /dev/null +++ b/unittest/force-styles/tests/spce.sw @@ -0,0 +1,18 @@ +type +type +type +1 #epsilon in kcal/mol +1 #sigma in dimensionless +3.7 # a in Ang +1.0 #lambda dimensionless +0.8 #gamma in Ang +0.0 #costheta0 dimensionless +0 #two body part A=0 +0 #two body part B=0 +0 #two body part p=0 +0 #two body part q=0 +0.0 # use the standard Stillinger-Weber cutoff +table_CG_CG_CG.txt +VOTCA +linear +1001 diff --git a/unittest/force-styles/tests/spce2.3b b/unittest/force-styles/tests/spce2.3b new file mode 100644 index 0000000000..52fcd1e5e9 --- /dev/null +++ b/unittest/force-styles/tests/spce2.3b @@ -0,0 +1,71 @@ +type1 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type1 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type1 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type1 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 +type2 +type1 +type2 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type1 +3.7 # cut in Ang +1-1-2.table +ENTRY1 +linear +12 +type2 +type2 +type2 +3.7 # cut in Ang +1-1-1.table +ENTRY1 +linear +12 + + + + + + + diff --git a/unittest/force-styles/tests/table_CG_CG.txt b/unittest/force-styles/tests/table_CG_CG.txt new file mode 100644 index 0000000000..f4ccdd4b4e --- /dev/null +++ b/unittest/force-styles/tests/table_CG_CG.txt @@ -0,0 +1,1203 @@ +VOTCA +N 1200 R 0.010000 12.000000 + +1 1.0000000000e-02 1.5390100510e+15 2.1517330910e+16 +2 2.0000000000e-02 1.3370836560e+15 1.8774943350e+16 +3 3.0000000000e-02 1.1616510900e+15 1.6231560530e+16 +4 4.0000000000e-02 1.0092362200e+15 1.4101892510e+16 +5 5.0000000000e-02 8.7681900090e+14 1.2251648380e+16 +6 6.0000000000e-02 7.6177563290e+14 1.0644166230e+16 +7 7.0000000000e-02 6.6182657340e+14 9.2475943770e+15 +8 8.0000000000e-02 5.7499136800e+14 8.0342602660e+15 +9 9.0000000000e-02 4.9954940840e+14 6.9801221150e+15 +10 1.0000000000e-01 4.3400583970e+14 6.0642925570e+15 +11 1.1000000000e-01 3.7706193970e+14 5.2686247630e+15 +12 1.2000000000e-01 3.2758938550e+14 4.5773528620e+15 +13 1.3000000000e-01 2.8460789650e+14 3.9767795520e+15 +14 1.4000000000e-01 2.4726581000e+14 3.4550046890e+15 +15 1.5000000000e-01 2.1482320610e+14 3.0016894950e+15 +16 1.6000000000e-01 1.8663724620e+14 2.6078516910e+15 +17 1.7000000000e-01 1.6214943590e+14 2.2656875260e+15 +18 1.8000000000e-01 1.4087455790e+14 1.9684171380e+15 +19 1.9000000000e-01 1.2239105840e+14 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