diff --git a/doc/src/Eqs/pair_local_density_energy.jpg b/doc/src/Eqs/pair_local_density_energy.jpg new file mode 100644 index 0000000000..68e44ce9d9 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_energy.jpg differ diff --git a/doc/src/Eqs/pair_local_density_energy.tex b/doc/src/Eqs/pair_local_density_energy.tex new file mode 100644 index 0000000000..a77b513051 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_energy.tex @@ -0,0 +1,11 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ + U_{LD} = \sum_i F(\rho_i) +$$ + + +\end{document} +~ diff --git a/doc/src/Eqs/pair_local_density_energy_implement.jpg b/doc/src/Eqs/pair_local_density_energy_implement.jpg new file mode 100644 index 0000000000..bd1f65d542 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_energy_implement.jpg differ diff --git a/doc/src/Eqs/pair_local_density_energy_implement.tex b/doc/src/Eqs/pair_local_density_energy_implement.tex new file mode 100644 index 0000000000..4b1f1c3df2 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_energy_implement.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ +U_{LD} = \sum_k U_{LD}^{(k)} = \sum_i \left[ \sum_k a_\alpha^{(k)} F^{(k)} \left(\rho_i^{(k)}\right) \right] +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_energy_multi.jpg b/doc/src/Eqs/pair_local_density_energy_multi.jpg new file mode 100644 index 0000000000..df9dbfa5c8 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_energy_multi.jpg differ diff --git a/doc/src/Eqs/pair_local_density_energy_multi.tex b/doc/src/Eqs/pair_local_density_energy_multi.tex new file mode 100644 index 0000000000..4ca0b7e8b9 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_energy_multi.tex @@ -0,0 +1,9 @@ +\documentclass[12pt]{article} + +\begin{document} + +$$ +U_{LD} = \sum_i a_\alpha F(\rho_i) +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_indicator_func.jpg b/doc/src/Eqs/pair_local_density_indicator_func.jpg new file mode 100644 index 0000000000..e038b2884d Binary files /dev/null and b/doc/src/Eqs/pair_local_density_indicator_func.jpg differ diff --git a/doc/src/Eqs/pair_local_density_indicator_func.tex b/doc/src/Eqs/pair_local_density_indicator_func.tex new file mode 100644 index 0000000000..aa595c96dc --- /dev/null +++ b/doc/src/Eqs/pair_local_density_indicator_func.tex @@ -0,0 +1,16 @@ +\documentclass[12pt]{article} +\usepackage[utf8]{inputenc} +\usepackage{amsmath} +\usepackage{amsfonts} + +\begin{document} +\[ + \varphi(r) = + \begin{cases} + 1 & r \le R_1 \\ + c_0 + c_2r^2 + c_4r^4 + c_6r^6 & r \in (R_1, R_2) \\ + 0 & r \ge R_2 + \end{cases} +\] + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_ld.jpg b/doc/src/Eqs/pair_local_density_ld.jpg new file mode 100644 index 0000000000..9e6a8e1b72 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_ld.jpg differ diff --git a/doc/src/Eqs/pair_local_density_ld.tex b/doc/src/Eqs/pair_local_density_ld.tex new file mode 100644 index 0000000000..1affa67cd3 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_ld.tex @@ -0,0 +1,10 @@ +\documentclass[12pt]{article} + +\begin{document} + + +$$ +\rho_i = \sum_{j \neq i} \varphi(r_{ij}) +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_ld_implement.jpg b/doc/src/Eqs/pair_local_density_ld_implement.jpg new file mode 100644 index 0000000000..e8b98125a2 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_ld_implement.jpg differ diff --git a/doc/src/Eqs/pair_local_density_ld_implement.tex b/doc/src/Eqs/pair_local_density_ld_implement.tex new file mode 100644 index 0000000000..85ee8bad21 --- /dev/null +++ b/doc/src/Eqs/pair_local_density_ld_implement.tex @@ -0,0 +1,10 @@ +\documentstyle[12pt]{article} + +\begin{document} + + +$$ +\rho_i^{(k)} = \sum_j b_\beta^{(k)} \varphi^{(k)} (r_{ij}) +$$ + +\end{document} diff --git a/doc/src/Eqs/pair_local_density_ld_multi.jpg b/doc/src/Eqs/pair_local_density_ld_multi.jpg new file mode 100644 index 0000000000..feef991d49 Binary files /dev/null and b/doc/src/Eqs/pair_local_density_ld_multi.jpg differ diff --git a/doc/src/Eqs/pair_local_density_ld_multi.tex b/doc/src/Eqs/pair_local_density_ld_multi.tex new file mode 100644 index 0000000000..c441288c5d --- /dev/null +++ b/doc/src/Eqs/pair_local_density_ld_multi.tex @@ -0,0 +1,10 @@ +\documentclass[12pt]{article} + +\begin{document} + + +$$ +\rho_i = \sum_{j \neq i} b_\beta \varphi(r_{ij}) +$$ + +\end{document} diff --git a/doc/src/pair_local_density.txt b/doc/src/pair_local_density.txt new file mode 100644 index 0000000000..8cba705664 --- /dev/null +++ b/doc/src/pair_local_density.txt @@ -0,0 +1,207 @@ +"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c + +:link(lws,http://lammps.sandia.gov) +:link(ld,Manual.html) +:link(lc,Commands_all.html) + +:line + +pair_style local/density command :h3 + +[Syntax:] + +pair_style style arg :pre + +style = {local/density} +arg = name of file containing tabulated values of local density and the potential :ul + +[Examples:] + +pair_style local/density benzene_water.localdensity.table :pre + +pair_style hybrid/overlay table spline 500 local/density +pair_coeff * * local/density benzene_water.localdensity.table :pre + +[Description:] + +The local density (LD) potential is a new potential style that is, in some +sense,a generalization of embedded atom models (EAM). The name "local density +potential" arises from the fact that it assigns an energy to an atom depending +on the number of neighboring atoms of given type around it within a predefined +spherical volume (i.e., within a cutoff). The bottom-up coarse-graining (CG) +literature sugggests that such potentials can be widely useful in capturing +effective multibody forces in a computationally efficient manner so as to +improve the quality of CG models of implicit solvation"(Sanyal1)"_#Sanyal1 and +phase-segregation in liquid mixtures"(Sanyal2)"_#Sanyal2, and provide guidelines +to determine the extent of manybody correlations present in a CG +model."(Rosenberger)"_#Rosenberger The LD potential in LAMMPS is primarily +intended to be used as a corrective potential over traditional pair potentials +in bottom-up CG models, i.e., as a hybrid pair style with +other explicit pair interaction terms (e.g., table spline, Lennard Jones, etc.). +Because the LD potential is not a pair potential per se, it is implemented +simply as a single auxiliary file with all specifications that will be read +upon initialization. + +NOTE: Thus when used as the only interaction in the system, there is no +corresponding pair_coeff command and when used with other pair styles using the +hybrid/overlay option, the corresponding pair_coeff command must be supplied +* * as placeholders for the atomtypes. + +:line + +[System with a single CG atom type:] + +A system of a single atom type (e.g., LJ argon) with a single local density (LD) +potential would have an energy given by: + +:c,image(Eqs/pair_local_density_energy.jpg) + +where rho_i is the LD at atom i and F(rho) is similar in spirit to the +embedding function used in EAM potentials. The LD at atom i is given by the sum + +:c,image(Eqs/pair_local_density_ld.jpg) + +where phi is an indicator function that is one at r=0 and zero beyond a cutoff +distance R2. The choice of the functional form of phi is somewhat arbitrary, +but the following piecewise cubic function has proven sufficiently general: +"(Sanyal1)"_#Sanyal1, "(Sanyal2)"_#Sanyal2 "(Rosenberger)"_#Rosenberger + +:c,image(Eqs/pair_local_density_indicator_func.jpg) + +The constants {c} are chosen so that the indicator function smoothly +interpolates between 1 and 0 between the distances R1 and R2, which are +called the inner and outer cutoffs, respectively. Thus phi satisfies +phi(R1) = 1, phi(R2) = dphi/dr @ (r=R1) = dphi/dr @ (r=R2) = 0. The embedding +function F(rho) may or may not have a closed-form expression. To maintain +generality, it is practically represented with a spline-interpolated table +over a predetermined range of rho. Outside of that range it simply adopts zero +values at the endpoints. + +It can be shown that the total force between two atoms due to the LD potential +takes the form of a pair force, which motivates its designation as a LAMMPS +pair style. Please see "(Sanyal1)"_#Sanyal1 for details of the derivation. + +:line + +[Systems with arbitrary numbers of atom types:] + +The potential is easily generalized to systems involving multiple atom types: + +:c,image(Eqs/pair_local_density_energy_multi.jpg) + +with the LD expressed as + +:c,image(Eqs/pair_local_density_ld_multi.jpg) + +where alpha gives the type of atom i, beta the type of atom j, and the +coefficients a and b filter for atom types as specified by the user. a is +called the central atom filter as it determines to which atoms the +potential applies; a_alpha = 1 if the LD potential applies to atom type alpha +else zero. On the other hand, b is called the neighbor atom filter because it +specifies which atom types to use in the calculation of the LD; b_beta = 1 if +atom type beta contributes to the LD and zero otherwise. + +NOTE: Note that the potentials need not be symmetric with respect to atom types, +which is the reason for two distinct sets of coefficients a and b. An atom type +may contribute to the LD but not the potential, or to the potential but not the +LD. Such decisions are made by the user and should (ideally) be motivated on +physical grounds for the problem at hand. + +:line + +[General form for implementation in LAMMPS:] + +Of course, a system with many atom types may have many different possible LD +potentials, each with their own atom type filters, cutoffs, and embedding +functions. The most general form of this potential as implemented in the +pair_style local/density is: + +:c,image(Eqs/pair_local_density_energy_implement.jpg) + +where, k is an index that spans the (arbitrary) number of applied LD potentials +N_LD. Each LD is calculated as before with: + +:c,image(Eqs/pair_local_density_ld_implement.jpg) + +The superscript on the indicator function phi simply indicates that it is +associated with specific values of the cutoff distances R1(k) and R2(k). In +summary, there may be N_LD distinct LD potentials. With each potential type (k), +one must specify: + +the inner and outer cutoffs as R1 and R2 +the central type filter a(k), where k = 1,2,...N_LD +the neighbor type filter b(k), where k = 1,2,...N_LD +the LD potential function F(k)(rho), typically as a table that is later spline-interpolated :ul + +:line + +[Tabulated input file format:] + +Line 1: comment or blank (ignored) +Line 2: comment or blank (ignored) +Line 3: N_LD N_rho (# of LD potentials and # of tabulated values, single space separated) +Line 4: blank (ignored) +Line 5: R1(k) R2(k) (lower and upper cutoffs, single space separated) +Line 6: central-types (central atom types, single space separated) +Line 7: neighbor-types (neighbor atom types single space separated) +Line 8: rho_min rho_max drho (min, max and diff. in tabulated rho values, single space separated) +Line 9: F(k)(rho_min + 0.drho) +Line 10: F(k)(rho_min + 1.drho) +Line 11: F(k)(rho_min + 2.drho) +............ +Line 9+N_rho: F(k)(rho_min + N_rho . drho) +Line 10+N_rho: blank (ignored) :ul + +Block 2 :ul + +Block 3 :ul + +Block N_LD :ul + +Lines 5 to 9+N_rho constitute the first block. Thus the input file is separated +(by blank lines) into N_LD blocks each representing a separate LD potential and +each specifying its own upper and lower cutoffs, central and neighbor atoms, +and potential. In general, blank lines anywhere are ignored. + +:line + +[Mixing, shift, table, tail correction, restart, info]: +This pair style does not support automatic mixing. For atom type pairs alpha, +beta and alpha != beta, even if LD potentials of type (alpha, alpha) and +(beta, beta) are provided, you will need to explicitly provide LD potential +types (alpha, beta) and (beta, alpha) if need be (Here, the notation (alpha, +beta) means that alpha is the central atom to which the LD potential is applied +and beta is the neighbor atom which contributes to the LD potential on alpha). + +This pair style does not support the "pair_modify"_pair_modify.html +shift, table, and tail options. + +The local/density pair style does not write its information to "binary restart +files"_restart.html, since it is stored in tabulated potential files. +Thus, you need to re-specify the pair_style and pair_coeff commands in +an input script that reads a restart file. + +:line + +[Restrictions:] + +The local/density pair style is a part of the USER-MISC package. It is only +enabled if LAMMPS was built with that package. See the "Build +package"_Build_package.html doc page for more info. + +[Related commands:] + +"pair_coeff"_pair_coeff.html + +[Default:] none + +:line + + +:link(Sanyal1) +[(Sanyal1)] Sanyal and Shell, Journal of Chemical Physics, 2016, 145 (3), 034109. +:link(Sanyal2) +[(Sanyal2)] Sanyal and Shell, Journal of Physical Chemistry B, 122 (21), 5678-5693. + +:link(Rosenberger) +[(Rosenberger)] Rosenberger, Sanyal, Shell and van der Vegt, Journal of Chemical Physics, 2019, 151 (4), 044111. diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.data b/examples/USER/misc/local_density/benzene_water/benzene_water.data new file mode 100644 index 0000000000..96a969670e --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/benzene_water.data @@ -0,0 +1,1406 @@ +LAMMPS data file for 380 CG benzene, 1000 CG water particles + + 1380 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 2 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper 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all possible local density potentials +# between benzene and water +# +# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara +# +# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693 + + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data benzene_water.data +velocity all create 3.0000e+02 16611 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table benzene_water.pair.table PairBB +pair_coeff 1 2 table benzene_water.pair.table PairWW +pair_coeff 2 2 table benzene_water.pair.table PairBW +pair_coeff * * local/density benzene_water.localdensity.table + +# Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +# Thermostat & time integration +timestep 2.0 +thermo 100 +thermo_style custom temp ke pe etotal ebond eangle edihed evdwl + +# Minimization +minimize 1.e-4 0.0 10000 10000 + +# Set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 81890 + +# Equilibration (for realistic results, run for 5000000 steps) +reset_timestep 0 +run 5000 + +# Turn off recentering during production phase +unfix recentering + +# Setup trajectory output +dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element +dump_modify myDump element B W +dump_modify myDump sort id + +# Production (for realistic results, run for 10000000 steps) +reset_timestep 0 +run 1000 + + diff --git a/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table new file mode 100644 index 0000000000..b0d63dbbbf --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/benzene_water.localdensity.table @@ -0,0 +1,2024 @@ +# local density potentials: (B,B), (W,W), (B,W), 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+500 1.0000e+01 0.0000e+00 0.0000e+00 + + diff --git a/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 new file mode 100644 index 0000000000..928906edbd --- /dev/null +++ b/examples/USER/misc/local_density/benzene_water/log.04Sep19.g++.1 @@ -0,0 +1,267 @@ +LAMMPS (7 Aug 2019) +# LAMMPS input file for 26.5% benzene mole fraction solution +# with 380 benzene and 1000 water molecules, +# using all possible local density potentials +# between benzene and water +# +# Author: Tanmoy Sanyal, Shell Group, UC Santa Barbara +# +# Refer: Sanyal and Shell, JPC-B, 2018, 122 (21), 5678-5693 + + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data benzene_water.data + orthogonal box = (-12.865 -12.865 -64.829) to (12.865 12.865 64.829) + 1 by 1 by 8 MPI processor grid + reading atoms ... + 1380 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.000566959 secs + read_data CPU = 0.00661397 secs +velocity all create 3.0000e+02 16611 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table benzene_water.pair.table PairBB +WARNING: 33 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 150 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff 1 2 table benzene_water.pair.table PairWW +WARNING: 61 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 90 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff 2 2 table benzene_water.pair.table PairBW +WARNING: 108 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 135 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff * * local/density benzene_water.localdensity.table + +# Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +# Thermostat & time integration +timestep 2.0 +thermo 100 +thermo_style custom temp ke pe etotal ebond eangle edihed evdwl + +# Minimization +minimize 1.e-4 0.0 10000 10000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15.25 + ghost atom cutoff = 15.25 + binsize = 7.625, bins = 4 4 18 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair local/density, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 8.061 | 8.32 | 8.674 Mbytes +Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl + 300 1233.1611 4162.3053 5395.4665 0 0 0 4162.3053 + 300 1233.1611 2275.526 3508.6871 0 0 0 2275.526 +Loop time of 0.352822 on 8 procs for 40 steps with 1380 atoms + +71.3% CPU use with 8 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + 4162.30533361 2208.86525108 2275.52597861 + Force two-norm initial, final = 259.364 69.3915 + Force max component initial, final = 22.2077 8.31436 + Final line search alpha, max atom move = 2.90022e-12 2.41135e-11 + Iterations, force evaluations = 40 110 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.053192 | 0.23903 | 0.32779 | 17.2 | 67.75 +Bond | 9.0599e-06 | 1.6302e-05 | 2.5272e-05 | 0.0 | 0.00 +Neigh | 0.00044513 | 0.0023614 | 0.0063851 | 5.1 | 0.67 +Comm | 0.015469 | 0.090432 | 0.20295 | 20.0 | 25.63 +Output | 0 | 0 | 0 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02098 | | | 5.95 + +Nlocal: 172.5 ave 348 max 72 min +Histogram: 5 0 0 0 0 0 0 0 1 2 +Nghost: 2193.62 ave 4352 max 932 min +Histogram: 3 0 0 2 0 0 2 0 0 1 +Neighs: 9700.5 ave 20535 max 3685 min +Histogram: 5 0 0 0 0 0 0 1 0 2 + +Total # of neighbors = 77604 +Ave neighs/atom = 56.2348 +Ave special neighs/atom = 0 +Neighbor list builds = 2 +Dangerous builds = 0 + +# Set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 81890 + +# Equilibration (for realistic results, run for 5000000 steps) +reset_timestep 0 +run 5000 +WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131) +Per MPI rank memory allocation (min/avg/max) = 6.936 | 7.195 | 7.552 Mbytes +Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl + 300 1233.1611 2866.9109 4100.0721 0 0 0 2866.9109 + 273.33541 1123.5553 3983.2007 5106.756 0 0 0 3983.2007 + 293.68078 1207.1857 3319.6601 4526.8458 0 0 0 3319.6601 + 314.21462 1291.5908 3389.2178 4680.8086 0 0 0 3389.2178 + 323.77563 1330.8917 3332.9828 4663.8745 0 0 0 3332.9828 + 302.5902 1243.8082 3461.7692 4705.5774 0 0 0 3461.7692 + 295.39324 1214.2249 3411.5727 4625.7976 0 0 0 3411.5727 + 320.52341 1317.5234 3453.1931 4770.7164 0 0 0 3453.1931 + 312.00777 1282.5195 3403.3443 4685.8638 0 0 0 3403.3443 + 307.96774 1265.9128 3429.7809 4695.6937 0 0 0 3429.7809 + 294.75922 1211.6187 3388.8404 4600.4591 0 0 0 3388.8404 + 311.24567 1279.3869 3514.9603 4794.3472 0 0 0 3514.9603 + 306.6152 1260.3531 3447.2011 4707.5542 0 0 0 3447.2011 + 305.23306 1254.6718 3375.5092 4630.181 0 0 0 3375.5092 + 321.62889 1322.0675 3460.2581 4782.3256 0 0 0 3460.2581 + 316.37725 1300.4804 3437.0312 4737.5116 0 0 0 3437.0312 + 322.90522 1327.3139 3389.1262 4716.44 0 0 0 3389.1262 + 307.57893 1264.3146 3359.8491 4624.1637 0 0 0 3359.8491 + 302.22607 1242.3115 3406.1711 4648.4826 0 0 0 3406.1711 + 302.73997 1244.4239 3220.2582 4464.6821 0 0 0 3220.2582 + 303.66194 1248.2137 3318.4629 4566.6765 0 0 0 3318.4629 + 308.73862 1269.0815 3369.5894 4638.671 0 0 0 3369.5894 + 315.60294 1297.2976 3411.2405 4708.5381 0 0 0 3411.2405 + 310.0113 1274.3129 3360.1054 4634.4183 0 0 0 3360.1054 + 302.36229 1242.8714 3326.9845 4569.8559 0 0 0 3326.9845 + 317.78659 1306.2735 3355.4976 4661.7711 0 0 0 3355.4976 + 302.50479 1243.4571 3317.6846 4561.1417 0 0 0 3317.6846 + 304.29249 1250.8056 3423.5068 4674.3124 0 0 0 3423.5068 + 305.99948 1257.8222 3432.9395 4690.7617 0 0 0 3432.9395 + 309.93363 1273.9937 3393.657 4667.6506 0 0 0 3393.657 + 316.14884 1299.5415 3463.0636 4762.6051 0 0 0 3463.0636 + 300.38817 1234.7567 3309.2495 4544.0062 0 0 0 3309.2495 + 311.05735 1278.6128 3304.4418 4583.0546 0 0 0 3304.4418 + 311.11872 1278.865 3291.1891 4570.0542 0 0 0 3291.1891 + 315.74338 1297.8749 3341.3063 4639.1812 0 0 0 3341.3063 + 297.5658 1223.1552 3316.3862 4539.5414 0 0 0 3316.3862 + 311.79033 1281.6257 3357.4556 4639.0813 0 0 0 3357.4556 + 310.93666 1278.1167 3414.7694 4692.8861 0 0 0 3414.7694 + 307.37298 1263.468 3337.3889 4600.8569 0 0 0 3337.3889 + 298.84185 1228.4005 3329.6173 4558.0178 0 0 0 3329.6173 + 310.54684 1276.5143 3351.0852 4627.5995 0 0 0 3351.0852 + 300.0871 1233.5191 3302.2315 4535.7506 0 0 0 3302.2315 + 304.69078 1252.4427 3324.2508 4576.6935 0 0 0 3324.2508 + 313.50714 1288.6827 3330.4088 4619.0915 0 0 0 3330.4088 + 329.80018 1355.6559 3301.86 4657.5159 0 0 0 3301.86 + 304.57609 1251.9713 3365.2938 4617.2652 0 0 0 3365.2938 + 308.73584 1269.0701 3344.4155 4613.4856 0 0 0 3344.4155 + 306.90951 1261.5629 3304.4698 4566.0327 0 0 0 3304.4698 + 308.85761 1269.5707 3392.1511 4661.7218 0 0 0 3392.1511 + 302.78788 1244.6208 3317.0849 4561.7057 0 0 0 3317.0849 + 321.68092 1322.2813 3321.5755 4643.8568 0 0 0 3321.5755 +Loop time of 16.3061 on 8 procs for 5000 steps with 1380 atoms + +Performance: 52.986 ns/day, 0.453 hours/ns, 306.634 timesteps/s +69.6% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.1872 | 10.542 | 14.607 | 116.7 | 64.65 +Bond | 0.00044084 | 0.00069669 | 0.00095081 | 0.0 | 0.00 +Neigh | 0.026948 | 0.15225 | 0.44344 | 42.0 | 0.93 +Comm | 0.63452 | 4.2953 | 9.49 | 133.9 | 26.34 +Output | 0.0016391 | 0.012378 | 0.050919 | 13.9 | 0.08 +Modify | 0.45894 | 1.2107 | 4.4629 | 116.4 | 7.42 +Other | | 0.09292 | | | 0.57 + +Nlocal: 172.5 ave 380 max 70 min +Histogram: 5 0 0 0 0 0 0 1 1 1 +Nghost: 2213 ave 4440 max 903 min +Histogram: 3 0 0 2 0 0 2 0 0 1 +Neighs: 10042.5 ave 24051 max 3500 min +Histogram: 5 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 80340 +Ave neighs/atom = 58.2174 +Ave special neighs/atom = 0 +Neighbor list builds = 123 +Dangerous builds = 1 + +# Turn off recentering during production phase +unfix recentering + +# Setup trajectory output +dump myDump all custom 100 benzene_water.lammpstrj.gz id type x y z element +dump_modify myDump element B W +dump_modify myDump sort id + +# Production (for realistic results, run for 10000000 steps) +reset_timestep 0 +run 1000 +Per MPI rank memory allocation (min/avg/max) = 8.232 | 8.492 | 8.851 Mbytes +Temp KinEng PotEng TotEng E_bond E_angle E_dihed E_vdwl + 321.68092 1322.2813 3784.0834 5106.3647 0 0 0 3784.0834 + 310.59763 1276.7231 3318.3283 4595.0513 0 0 0 3318.3283 + 303.39445 1247.1141 3324.1191 4571.2332 0 0 0 3324.1191 + 311.37275 1279.9092 3305.0901 4584.9993 0 0 0 3305.0901 + 311.29071 1279.572 3248.216 4527.788 0 0 0 3248.216 + 314.53456 1292.906 3283.4563 4576.3623 0 0 0 3283.4563 + 316.52595 1301.0916 3258.9171 4560.0087 0 0 0 3258.9171 + 318.92447 1310.9509 3235.6256 4546.5765 0 0 0 3235.6256 + 311.79212 1281.6331 3308.099 4589.7321 0 0 0 3308.099 + 305.52477 1255.8709 3267.6907 4523.5616 0 0 0 3267.6907 + 301.07457 1237.5782 3206.3997 4443.9779 0 0 0 3206.3997 +Loop time of 4.44139 on 8 procs for 1000 steps with 1380 atoms + +Performance: 38.907 ns/day, 0.617 hours/ns, 225.155 timesteps/s +60.8% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.656 | 2.5078 | 3.5775 | 57.7 | 56.46 +Bond | 0.00013375 | 0.0001854 | 0.0002377 | 0.0 | 0.00 +Neigh | 0.0048757 | 0.029188 | 0.090432 | 18.9 | 0.66 +Comm | 0.51836 | 1.4427 | 2.6285 | 56.9 | 32.48 +Output | 0.083084 | 0.089199 | 0.10333 | 2.3 | 2.01 +Modify | 0.0087376 | 0.019705 | 0.038437 | 8.4 | 0.44 +Other | | 0.3526 | | | 7.94 + +Nlocal: 172.5 ave 388 max 69 min +Histogram: 5 0 0 0 0 0 0 2 0 1 +Nghost: 2207.88 ave 4429 max 896 min +Histogram: 3 0 0 2 0 0 2 0 0 1 +Neighs: 10094.1 ave 24847 max 3403 min +Histogram: 5 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 80753 +Ave neighs/atom = 58.5167 +Ave special neighs/atom = 0 +Neighbor list builds = 23 +Dangerous builds = 0 + + +Total wall time: 0:00:21 diff --git a/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 new file mode 100644 index 0000000000..618e994946 --- /dev/null +++ b/examples/USER/misc/local_density/methanol_implicit_water/log.04Sep19.g++.1 @@ -0,0 +1,226 @@ +LAMMPS (7 Aug 2019) +# LAMMPS input file for 50.0% methanol mole fraction solution +# with 2500 methanol molecules in implicit water. +# +# +# Author: David Rosenberger, van der Vegt Group, TU Darmstadt +# +# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019) + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data methanol_implicit_water.data + orthogonal box = (-31.123 -31.123 -31.123) to (31.123 31.123 31.123) + 2 by 2 by 2 MPI processor grid + reading atoms ... + 2500 atoms + 0 = max # of 1-2 neighbors + 0 = max # of 1-3 neighbors + 0 = max # of 1-4 neighbors + 1 = max # of special neighbors + special bonds CPU = 0.00063014 secs + read_data CPU = 0.00599909 secs +velocity all create 3.0000e+02 12142 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table methanol_implicit_water.pair.table PairMM +WARNING: 93 of 500 force values in table are inconsistent with -dE/dr. + Should only be flagged at inflection points (../pair_table.cpp:483) +WARNING: 254 of 500 distance values in table with relative error + over 1e-06 to re-computed values (../pair_table.cpp:492) +pair_coeff * * local/density methanol_implicit_water.localdensity.table + + + + +#Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +#Thermostat & time integration +timestep 1.0 +thermo 100 +thermo_style custom etotal ke pe temp evdwl + +#minimization +minimize 1.e-4 0.0 1000 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 17 + ghost atom cutoff = 17 + binsize = 8.5, bins = 8 8 8 + 2 neighbor lists, perpetual/occasional/extra = 2 0 0 + (1) pair table, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard + (2) pair local/density, perpetual, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 7.411 | 7.411 | 7.412 Mbytes +TotEng KinEng PotEng Temp E_vdwl + 1470.3564 2234.7133 -764.35689 300 -764.35689 + 46.496766 2234.7133 -2188.2165 300 -2188.2165 + 7.9030246 2234.7133 -2226.8103 300 -2226.8103 +Loop time of 0.463996 on 8 procs for 121 steps with 2500 atoms + +91.4% CPU use with 8 MPI tasks x no OpenMP threads + +Minimization stats: + Stopping criterion = linesearch alpha is zero + Energy initial, next-to-last, final = + -764.356892369 -2227.85589084 -2226.81026984 + Force two-norm initial, final = 134.911 3.83896 + Force max component initial, final = 14.1117 1.07422 + Final line search alpha, max atom move = 5.06747e-10 5.44356e-10 + Iterations, force evaluations = 121 154 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.41442 | 0.41976 | 0.42434 | 0.5 | 90.47 +Bond | 1.1683e-05 | 2.0713e-05 | 3.5048e-05 | 0.0 | 0.00 +Neigh | 0.0084722 | 0.0090862 | 0.010038 | 0.5 | 1.96 +Comm | 0.022712 | 0.028157 | 0.034072 | 1.9 | 6.07 +Output | 3.1948e-05 | 3.6925e-05 | 6.6996e-05 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.006937 | | | 1.50 + +Nlocal: 312.5 ave 333 max 299 min +Histogram: 2 2 0 0 1 0 2 0 0 1 +Nghost: 2546 ave 2580 max 2517 min +Histogram: 1 1 0 3 0 1 0 0 0 2 +Neighs: 33215.4 ave 37251 max 29183 min +Histogram: 1 0 0 1 2 2 0 1 0 1 + +Total # of neighbors = 265723 +Ave neighs/atom = 106.289 +Ave special neighs/atom = 0 +Neighbor list builds = 6 +Dangerous builds = 0 + +#set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 59915 + +#Equilibration (for realistic results, run for 2000000 steps) +reset_timestep 0 +thermo 200 +thermo_style custom etotal ke pe temp evdwl + +#run equilibration +run 2000 +WARNING: Fix recenter should come after all other integration fixes (../fix_recenter.cpp:131) +Per MPI rank memory allocation (min/avg/max) = 6.286 | 6.286 | 6.287 Mbytes +TotEng KinEng PotEng Temp E_vdwl + 177.26822 2234.7133 -2057.4451 300 -2057.4451 + 736.24287 2151.2608 -1415.0179 288.79688 -1415.0179 + 963.07617 2090.6433 -1127.5671 280.65926 -1127.5671 + 1148.9049 2173.1327 -1024.2279 291.73309 -1024.2279 + 1303.6409 2279.8586 -976.21767 306.06055 -976.21767 + 1355.42 2281.0383 -925.61826 306.21892 -925.61826 + 1394.5206 2276.2093 -881.68863 305.57064 -881.68863 + 1346.9764 2215.2973 -868.32091 297.3935 -868.32091 + 1381.3654 2248.8061 -867.44063 301.89189 -867.44063 + 1315.8059 2189.3193 -873.51332 293.90606 -873.51332 + 1314.4456 2209.7431 -895.29752 296.64787 -895.29752 +Loop time of 6.38989 on 8 procs for 2000 steps with 2500 atoms + +Performance: 27.043 ns/day, 0.887 hours/ns, 312.994 timesteps/s +80.5% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 5.2693 | 5.3572 | 5.457 | 2.1 | 83.84 +Bond | 0.00028825 | 0.00033835 | 0.00039148 | 0.0 | 0.01 +Neigh | 0.0296 | 0.032337 | 0.035071 | 0.9 | 0.51 +Comm | 0.64679 | 0.73397 | 0.80847 | 5.2 | 11.49 +Output | 0.00033498 | 0.00051582 | 0.0015228 | 0.0 | 0.01 +Modify | 0.16395 | 0.18919 | 0.21056 | 3.9 | 2.96 +Other | | 0.07636 | | | 1.19 + +Nlocal: 312.5 ave 337 max 295 min +Histogram: 2 2 0 1 0 0 0 1 1 1 +Nghost: 2551.62 ave 2582 max 2525 min +Histogram: 2 1 0 0 1 1 1 0 1 1 +Neighs: 33241.8 ave 37659 max 29705 min +Histogram: 2 0 0 2 2 0 0 0 1 1 + +Total # of neighbors = 265934 +Ave neighs/atom = 106.374 +Ave special neighs/atom = 0 +Neighbor list builds = 21 +Dangerous builds = 0 + +#turn off recentering during production run +unfix recentering + + +#setup trajectory output +dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element +dump_modify myDump element M +dump_modify myDump sort id + +#run production (for realistic results, run for 10000000 steps) +reset_timestep 0 +thermo 1000 +thermo_style custom etotal ke pe temp evdwl +run 10000 +Per MPI rank memory allocation (min/avg/max) = 7.588 | 7.589 | 7.589 Mbytes +TotEng KinEng PotEng Temp E_vdwl + 1442.5428 2209.7431 -767.20027 296.64787 -767.20027 + 1391.8624 2262.6889 -870.82656 303.7556 -870.82656 + 1375.914 2244.6176 -868.7036 301.3296 -868.7036 + 1345.9064 2227.2324 -881.32599 298.99573 -881.32599 + 1379.2334 2278.1156 -898.88222 305.82657 -898.88222 + 1389.7928 2255.8062 -866.01341 302.83163 -866.01341 + 1380.4549 2258.2108 -877.75582 303.15443 -877.75582 + 1380.8489 2256.9432 -876.09428 302.98426 -876.09428 + 1326.5151 2225.7408 -899.22577 298.79549 -899.22577 + 1376.6025 2253.0128 -876.41028 302.45662 -876.41028 + 1331.0008 2218.1033 -887.10258 297.77019 -887.10258 +Loop time of 25.4591 on 8 procs for 10000 steps with 2500 atoms + +Performance: 33.937 ns/day, 0.707 hours/ns, 392.787 timesteps/s +89.3% CPU use with 8 MPI tasks x no OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 21.635 | 21.916 | 22.237 | 3.9 | 86.08 +Bond | 0.0011308 | 0.0013149 | 0.0016932 | 0.5 | 0.01 +Neigh | 0.14593 | 0.15675 | 0.16667 | 1.9 | 0.62 +Comm | 1.3789 | 1.7502 | 1.9558 | 13.7 | 6.87 +Output | 0.34664 | 0.82927 | 1.2013 | 32.8 | 3.26 +Modify | 0.24904 | 0.25842 | 0.26907 | 1.2 | 1.02 +Other | | 0.5475 | | | 2.15 + +Nlocal: 312.5 ave 327 max 298 min +Histogram: 2 0 0 1 1 0 1 1 1 1 +Nghost: 2575 ave 2601 max 2559 min +Histogram: 2 0 3 1 0 0 0 0 1 1 +Neighs: 33223.2 ave 35920 max 30303 min +Histogram: 1 1 1 1 0 1 0 0 0 3 + +Total # of neighbors = 265786 +Ave neighs/atom = 106.314 +Ave special neighs/atom = 0 +Neighbor list builds = 103 +Dangerous builds = 0 + + +Total wall time: 0:00:32 diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data new file mode 100644 index 0000000000..1dd9eccc7c --- /dev/null +++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.data @@ -0,0 +1,2525 @@ +LAMMPS Description + + 2500 atoms + 0 bonds + 0 angles + 0 dihedrals + 0 impropers + + 1 atom types + 0 bond types + 0 angle types + 0 dihedral types + 0 improper types + +-3.1123e+01 3.1123e+01 xlo xhi +-3.1123e+01 3.1123e+01 ylo yhi +-3.1123e+01 3.1123e+01 zlo zhi + +Masses + + 1 32.0000 + +Atoms + + 1 1 1 -1.20055e+01 1.00800e+01 5.26000e+00 + 2 2 1 -5.60545e+00 2.34700e+01 3.10400e+01 + 3 3 1 1.33900e+01 1.50700e+01 -1.56654e+01 + 4 4 1 -3.57545e+00 -1.71754e+01 -7.17545e+00 + 5 5 1 1.09000e+01 1.67100e+01 -2.57554e+01 + 6 6 1 1.96400e+01 -6.07545e+00 -2.72454e+01 + 7 7 1 -7.56545e+00 -1.92354e+01 -2.37154e+01 + 8 8 1 -5.72545e+00 -2.45654e+01 -2.34154e+01 + 9 9 1 -1.71655e+01 2.46700e+01 1.76300e+01 + 10 10 1 8.06000e+00 4.73000e+00 -7.34545e+00 + 11 11 1 2.32300e+01 -2.01054e+01 1.78600e+01 + 12 12 1 -2.05955e+01 1.44500e+01 -6.35545e+00 + 13 13 1 1.80700e+01 2.19800e+01 -4.22545e+00 + 14 14 1 -1.26355e+01 -2.92545e+00 -2.09154e+01 + 15 15 1 -2.05255e+01 -2.12254e+01 -2.21454e+01 + 16 16 1 6.69000e+00 2.60700e+01 1.22700e+01 + 17 17 1 1.08600e+01 -2.00054e+01 -2.82854e+01 + 18 18 1 -1.89255e+01 3.30000e-01 1.15200e+01 + 19 19 1 1.85400e+01 1.31900e+01 -7.98545e+00 + 20 20 1 -1.49055e+01 1.45900e+01 -2.19354e+01 + 21 21 1 1.91400e+01 -2.43054e+01 -2.54454e+01 + 22 22 1 1.04200e+01 -2.94954e+01 -2.95654e+01 + 23 23 1 -7.37545e+00 2.08500e+01 2.58700e+01 + 24 24 1 1.25600e+01 2.80000e-01 -1.38054e+01 + 25 25 1 -2.11055e+01 1.01500e+01 3.10000e+01 + 26 26 1 2.78800e+01 -1.10254e+01 1.86300e+01 + 27 27 1 2.17000e+00 -3.01454e+01 1.67700e+01 + 28 28 1 2.76700e+01 1.44600e+01 -1.37954e+01 + 29 29 1 2.15200e+01 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-0,0 +1,68 @@ +# LAMMPS input file for 50.0% methanol mole fraction solution +# with 2500 methanol molecules in implicit water. +# +# +# Author: David Rosenberger, van der Vegt Group, TU Darmstadt +# +# Refer: Rosenberger, Sanyal, Shell, van der Vegt, J. Chem. Theory Comput. 15, 2881-2895 (2019) + + +# Initialize simulation box +dimension 3 +boundary p p p +units real +atom_style molecular + +# Set potential styles +pair_style hybrid/overlay table spline 500 local/density + +# Read molecule data and set initial velocities +read_data methanol_implicit_water.data +velocity all create 3.0000e+02 12142 rot yes dist gaussian + +# Assign potentials +pair_coeff 1 1 table methanol_implicit_water.pair.table PairMM +pair_coeff * * local/density methanol_implicit_water.localdensity.table + + + + +#Recentering during minimization and equilibration +fix recentering all recenter 0.0 0.0 0.0 units box + +#Thermostat & time integration +timestep 1.0 +thermo 100 +thermo_style custom etotal ke pe temp evdwl + +#minimization +minimize 1.e-4 0.0 1000 1000 + +#set up integration parameters +fix timeintegration all nve +fix thermostat all langevin 3.0000e+02 3.0000e+02 1.0000e+02 59915 + +#Equilibration (for realistic results, run for 2000000 steps) +reset_timestep 0 +thermo 200 +thermo_style custom etotal ke pe temp evdwl + +#run equilibration +run 2000 + +#turn off recentering during production run +unfix recentering + + +#setup trajectory output +dump myDump all custom 100 methanol_implicit_water.lammpstrj.gz id type x y z element +dump_modify myDump element M +dump_modify myDump sort id + +#run production (for realistic results, run for 10000000 steps) +reset_timestep 0 +thermo 1000 +thermo_style custom etotal ke pe temp evdwl +run 10000 + + diff --git a/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table new file mode 100644 index 0000000000..b9b4a082bc --- /dev/null +++ b/examples/USER/misc/local_density/methanol_implicit_water/methanol_implicit_water.localdensity.table @@ -0,0 +1,509 @@ +#LOCAL DENSITY POTENTIALS + +1 500 + + 5.3000000e+00 6.3000000e+00 +1 +1 + 0.0000000e+00 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M. Scott Shell (UCSB), and David Rosenberger (TU Darmstadt), 9 Sept 19 pair_style kolmogorov/crespi/full, Wengen Ouyang (Tel Aviv University), w.g.ouyang at gmail dot com, 30 Mar 18 pair_style kolmogorov/crespi/z, Jaap Kroes (Radboud U), jaapkroes at gmail dot com, 28 Feb 17 pair_style meam/spline, Alexander Stukowski (LLNL), alex at stukowski.com, 1 Feb 12 diff --git a/src/USER-MISC/pair_local_density.cpp b/src/USER-MISC/pair_local_density.cpp new file mode 100644 index 0000000000..883075c80e --- /dev/null +++ b/src/USER-MISC/pair_local_density.cpp @@ -0,0 +1,871 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- */ + +/* ---------------------------------------------------------------------- + Contributing authors: + Tanmoy Sanyal, M.Scott Shell, UC Santa Barbara + David Rosenberger, TU Darmstadt +------------------------------------------------------------------------- */ + +#include "pair_local_density.h" +#include +#include +#include +#include +#include +#include "atom.h" +#include "force.h" +#include "comm.h" +#include "neighbor.h" +#include "neigh_list.h" +#include "neigh_request.h" +#include "memory.h" +#include "error.h" +#include "domain.h" + +using namespace LAMMPS_NS; + +#define MAXLINE 1024 + +/* ---------------------------------------------------------------------- */ + +PairLocalDensity::PairLocalDensity(LAMMPS *lmp) : Pair(lmp) +{ + restartinfo = 0; + one_coeff = 1; + single_enable = 1; + + // stuff read from tabulated file + nLD = 0; + nrho = 0; + rho_min = NULL; + rho_max = NULL; + a = NULL; + b = NULL; + c0 = NULL; + c2 = NULL; + c4 = NULL; + c6 = NULL; + uppercut = NULL; + lowercut = NULL; + uppercutsq = NULL; + lowercutsq = NULL; + frho = NULL; + rho = NULL; + + // splined arrays + frho_spline = NULL; + + // per-atom arrays + nmax = 0; + fp = NULL; + localrho = NULL; + + // set comm size needed by this pair + comm_forward = 1; + comm_reverse = 1; +} + +/* ---------------------------------------------------------------------- + check if allocated, since class can be destructed when incomplete +------------------------------------------------------------------------- */ + +PairLocalDensity::~PairLocalDensity() +{ + + memory->destroy(localrho); + memory->destroy(fp); + + if (allocated) { + memory->destroy(setflag); + memory->destroy(cutsq); + } + + memory->destroy(frho_spline); + + memory->destroy(rho_min); + memory->destroy(rho_max); + memory->destroy(delta_rho); + memory->destroy(c0); + memory->destroy(c2); + memory->destroy(c4); + memory->destroy(c6); + memory->destroy(uppercut); + memory->destroy(lowercut); + memory->destroy(uppercutsq); + memory->destroy(lowercutsq); + memory->destroy(frho); + memory->destroy(rho); + + memory->destroy(a); + memory->destroy(b); +} + +/* ---------------------------------------------------------------------- */ + +void PairLocalDensity::compute(int eflag, int vflag) +{ + + int i,j,ii,jj,m,k,inum,jnum,itype,jtype; + double xtmp,ytmp,ztmp,delx,dely,delz,rsq; + double rsqinv, phi, uLD, dphi, evdwl,fpair; + double p, *coeff; + int *ilist,*jlist,*numneigh,**firstneigh; + + phi = uLD = evdwl = fpair = rsqinv = 0.0; + + if (eflag || vflag) ev_setup(eflag,vflag); + else evflag = vflag_fdotr = eflag_global = eflag_atom = 0; + + /* localrho = LD at each atom + fp = derivative of embedding energy at each atom for each LD potential + uLD = embedding energy of each atom due to each LD potential*/ + + // grow LD and fp arrays if necessary + // need to be atom->nmax in length + + if (atom->nmax > nmax) { + memory->destroy(localrho); + memory->destroy(fp); + nmax = atom->nmax; + memory->create(localrho, nLD, nmax, "pairLD:localrho"); + memory->create(fp, nLD, nmax, "pairLD:fp"); + } + + double **x = atom->x; + double **f = atom->f; + 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; + + // zero out LD and fp + + if (newton_pair) { + m = nlocal + atom->nghost; + for (k = 0; k < nLD; k++) { + for (i = 0; i < m; i++) { + localrho[k][i] = 0.0; + fp[k][i] = 0.0; + } + } + } + else { + for (k = 0; k < nLD; k++){ + for (i = 0; i < nlocal; i++) { + localrho[k][i] = 0.0; + fp[k][i] = 0.0; + } + } + } + + // loop over neighs of central atoms and types of LDs + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + // calculate distance-squared between i,j atom-types + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // calculating LDs based on central and neigh filters + + for (k = 0; k < nLD; k++) { + if (rsq < lowercutsq[k]) { + phi = 1.0; + } + else if (rsq > uppercutsq[k]) { + phi = 0.0; + } + else { + phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq)); + } + localrho[k][i] += (phi * b[k][jtype]); + + /*checking for both i,j is necessary + since a half neighbor list is processed.*/ + + if (newton_pair || jreverse_comm_pair(this); + + // + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + itype = type[i]; + uLD = 0.0; + + for (k = 0; k < nLD; k++) { + + /*skip over this loop if the LD potential + is not intendend for central atomtype */ + if (!(a[k][itype])) continue; + + // linear extrapolation at rho_min and rho_max + + if (localrho[k][i] <= rho_min[k]) { + coeff = frho_spline[k][0]; + fp[k][i] = coeff[2]; + uLD += a[k][itype] * ( coeff[6] + fp[k][i]*(localrho[k][i] - rho_min[k]) ); + } + else if (localrho[k][i] >= rho_max[k]) { + coeff = frho_spline[k][nrho-2]; + fp[k][i] = coeff[0] + coeff[1] + coeff[2]; + uLD += a[k][itype] * ( (coeff[3] + coeff[4] + coeff[5] + coeff[6]) + fp[k][i]*(localrho[k][i] - rho_max[k]) ); + } + else { + p = (localrho[k][i] - rho_min[k]) / delta_rho[k]; + m = static_cast (p); + m = MAX(0, MIN(m, nrho-2)); + p -= m; + p = MIN(p, 1.0); + coeff = frho_spline[k][m]; + fp[k][i] = (coeff[0]*p + coeff[1])*p + coeff[2]; + uLD += a[k][itype] * (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]); + } + } + + if (eflag) { + if (eflag_global) eng_vdwl += uLD; + if (eflag_atom) eatom[i] += uLD; + } + } + + // communicate LD and fp to all procs + + comm->forward_comm_pair(this); + + // compute forces on each atom + // loop over neighbors of my atoms + + for (ii = 0; ii < inum; ii++) { + i = ilist[ii]; + xtmp = x[i][0]; + ytmp = x[i][1]; + ztmp = x[i][2]; + itype = type[i]; + + jlist = firstneigh[i]; + jnum = numneigh[i]; + + for (jj = 0; jj < jnum; jj++) { + j = jlist[jj]; + j &= NEIGHMASK; + jtype = type[j]; + + // calculate square of distance between i,j atoms + + delx = xtmp - x[j][0]; + dely = ytmp - x[j][1]; + delz = ztmp - x[j][2]; + rsq = delx*delx + dely*dely + delz*delz; + + // calculate force between two atoms + fpair = 0.0; + if (rsq < cutforcesq) { // global cutoff check + rsqinv = 1.0/rsq; + for (k = 0; k < nLD; k++) { + if (rsq >= lowercutsq[k] && rsq < uppercutsq[k]) { + dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq)); + fpair += -(a[k][itype]*b[k][jtype]*fp[k][i] + a[k][jtype]*b[k][itype]*fp[k][j]) * dphi; + } + } + fpair *= rsqinv; + + f[i][0] += delx*fpair; + f[i][1] += dely*fpair; + f[i][2] += delz*fpair; + if (newton_pair || j < nlocal) { + f[j][0] -= delx*fpair; + f[j][1] -= dely*fpair; + f[j][2] -= delz*fpair; + } + + /*eng_vdwl has already been completely built, + so no need to add anything here*/ + + if (eflag) evdwl = 0.0; + + if (evflag) ev_tally(i,j,nlocal,newton_pair, + evdwl,0.0,fpair,delx,dely,delz); + } + + } + } + + if (vflag_fdotr) virial_fdotr_compute(); +} + + +/* ---------------------------------------------------------------------- + allocate all arrays +------------------------------------------------------------------------- */ + +void PairLocalDensity::allocate() +{ + allocated = 1; + int n = atom->ntypes; + + memory->create(cutsq,n+1,n+1,"pair:cutsq"); + + memory->create(setflag,n+1,n+1,"pair:setflag"); + for (int i = 1; i <= n; i++) + for (int j = i; j <= n; j++) + setflag[i][j] = 0; +} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairLocalDensity::settings(int narg, char **arg) +{ + if (narg > 0) error->all(FLERR,"Illegal pair_style command"); +} + +/* ---------------------------------------------------------------------- + set coeffs for all type pairs + read tabulated LD input file +------------------------------------------------------------------------- */ + +void PairLocalDensity::coeff(int narg, char **arg) +{ + int i, j; + if (!allocated) allocate(); + + if (narg != 3) error->all(FLERR,"Incorrect args for pair coefficients"); + + // insure I,J args are * * + + if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) + error->all(FLERR,"Incorrect args for pair coefficients"); + + // parse LD file + + parse_file(arg[2]); + + + // clear setflag since coeff() called once with I,J = * * + + for (i = 1; i <= atom->ntypes; i++) + for (j = i; j <= atom->ntypes; j++) + setflag[i][j] = 0; + + // set setflag for all i,j type pairs + + int count = 0; + for (i = 1; i <= atom->ntypes; i++) { + for (j = i; j <= atom->ntypes; j++) { + setflag[i][j] = 1; + count++; + } + } + if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients"); +} + +/* ---------------------------------------------------------------------- + init specific to this pair style +------------------------------------------------------------------------- */ + +void PairLocalDensity::init_style() +{ + // spline rho and frho arrays + // request half neighbor list + + array2spline(); + + // half neighbor request + neighbor->request(this); +} + +/* ---------------------------------------------------------------------- + init for one type pair i,j and corresponding j,i +------------------------------------------------------------------------- */ + +double PairLocalDensity::init_one(int i, int j) +{ + // single global cutoff = max of all uppercuts read in from LD file + + cutmax = 0.0; + for (int k = 0; k < nLD; k++) + cutmax = MAX(cutmax,uppercut[k]); + + cutforcesq = cutmax*cutmax; + + return cutmax; +} + + +/*-------------------------------------------------------------------------- + pair_write functionality for this pair style that gives just a snap-shot + of the LD potential without doing an actual MD run + ---------------------------------------------------------------------------*/ + +double PairLocalDensity::single(int i, int j, int itype, int jtype, double rsq, + double factor_coul, double factor_lj, + double &fforce) +{ + int m, k, index; + double rsqinv, p, uLD; + double *coeff, **LD; + double dFdrho, phi, dphi; + + uLD = dFdrho = dphi = 0.0; + + memory->create(LD, nLD, 3, "pairLD:LD"); + for (k = 0; k < nLD; k++) { + LD[k][1] = 0.0; // itype:- 1 + LD[k][2] = 0.0; // jtype:- 2 + } + + rsqinv = 1.0/rsq; + for (k = 0; k < nLD; k++) { + if (rsq < lowercutsq[k]) { + phi = 1.0; + } + else if (rsq > uppercutsq[k]) { + phi = 0.0; + } + else { + phi = c0[k] + rsq * (c2[k] + rsq * (c4[k] + c6[k]*rsq)); + } + LD[k][1] += (phi * b[k][jtype]); + LD[k][2] += (phi * b[k][itype]); + } + + for (k = 0; k < nLD; k++) { + if (a[k][itype]) index = 1; + if (a[k][jtype]) index = 2; + + if (LD[k][index] <= rho_min[k]) { + coeff = frho_spline[k][0]; + dFdrho = coeff[2]; + uLD += a[k][itype] * ( coeff[6] + dFdrho*(LD[k][index] - rho_min[k]) ); + } + else if (LD[k][index] >= rho_max[k]) { + coeff = frho_spline[k][nrho-1]; + dFdrho = coeff[0] + coeff[1] + coeff[2]; + uLD += a[k][itype] * ( (coeff[3] + coeff[4] + coeff[5] + coeff[6]) + dFdrho*(LD[k][index] - rho_max[k]) ); + } + else { + p = (LD[k][index] - rho_min[k]) / delta_rho[k]; + m = static_cast (p); + m = MAX(0, MIN(m, nrho-2)); + p -= m; + p = MIN(p, 1.0); + coeff = frho_spline[k][m]; + dFdrho = (coeff[0]*p + coeff[1])*p + coeff[2]; + uLD += a[k][itype] * (((coeff[3]*p + coeff[4])*p + coeff[5])*p + coeff[6]); + } + + if (rsq < lowercutsq[k]) { + dphi = 0.0; + } + else if (rsq > uppercutsq[k]) { + dphi = 0.0; + } + else { + dphi = rsq * (2.0*c2[k] + rsq * (4.0*c4[k] + 6.0*c6[k]*rsq)); + } + fforce += -(a[k][itype]*b[k][jtype]*dFdrho + a[k][jtype]*b[k][itype]*dFdrho) * dphi *rsqinv; + } + memory->destroy(LD); + + return uLD; +} + +/*-------------------------------------------------------------------- + spline the array frho read in from the file to create + frho_spline +---------------------------------------------------------------------- */ + +void PairLocalDensity::array2spline() { + memory->destroy(frho_spline); + memory->create(frho_spline, nLD, nrho, 7, "pairLD:frho_spline"); + + for (int k = 0; k < nLD; k++) + interpolate_cbspl(nrho, delta_rho[k], frho[k], frho_spline[k]); + +} + +/* ---------------------------------------------------------------------- + (one-dimensional) cubic spline interpolation sub-routine, + which determines the coeffs for a clamped cubic spline + given tabulated data + ------------------------------------------------------------------------*/ + +void PairLocalDensity::interpolate_cbspl(int n, double delta, + double *f, double **spline) +{ +/* inputs: + n number of interpolating points + + f array containing function values to + be interpolated; f[i] is the function + value corresponding to x[i] + ('x' refers to the independent var) + + delta difference in tabulated values of x + + outputs: (packaged as columns of the coeff matrix) + coeff_b coeffs of linear terms + coeff_c coeffs of quadratic terms + coeff_d coeffs of cubic terms + spline matrix that collects b,c,d + + + other parameters: + fpa derivative of function at x=a + fpb derivative of function at x=b +*/ + + double *dl, *dd, *du; + double *coeff_b, *coeff_c, *coeff_d; + double fpa, fpb; + + int i; + + coeff_b = new double [n]; + coeff_c = new double [n]; + coeff_d = new double [n]; + dl = new double [n]; + dd = new double [n]; + du = new double [n]; + + // initialize values + for ( i = 0; i= 0; i-- ) + coeff_c[i] -= coeff_c[i+1] * du[i]; + + for ( i = 0; i < n-1; i++ ) { + coeff_d[i] = ( coeff_c[i+1] - coeff_c[i] ) / ( 3.0 * delta ); + coeff_b[i] = ( f[i+1] - f[i] ) / delta - delta * ( coeff_c[i+1] + 2.0*coeff_c[i] ) / 3.0; + } + + // normalize + for ( i = 0; i < n-1; i++ ) { + coeff_b[i] = coeff_b[i] * delta ; + coeff_c[i] = coeff_c[i] * delta*delta ; + coeff_d[i] = coeff_d[i] * delta*delta*delta; + } + + //copy to coefficient matrix + for ( i = 0; i < n; i++) { + spline[i][3] = coeff_d[i]; + spline[i][4] = coeff_c[i]; + spline[i][5] = coeff_b[i]; + spline[i][6] = f[i]; + spline[i][2] = spline[i][5]/delta; + spline[i][1] = 2.0*spline[i][4]/delta; + spline[i][0] = 3.0*spline[i][3]/delta; + } + + delete [] coeff_b; + delete [] coeff_c; + delete [] coeff_d; + delete [] du; + delete [] dd; + delete [] dl; +} + +/* ---------------------------------------------------------------------- + read potential values from tabulated LD input file +------------------------------------------------------------------------- */ + +void PairLocalDensity::parse_file(char *filename) { + + int k, n; + int me = comm->me; + FILE *fptr; + char line[MAXLINE]; + double ratio, lc2, uc2, denom; + + + if (me == 0) { + fptr = fopen(filename, "r"); + if (fptr == NULL) { + char str[128]; + sprintf(str,"Cannot open Local Density potential file %s",filename); + error->one(FLERR,str); + } + } + + double *ftmp; // tmp var to extract the complete 2D frho array from file + + // broadcast number of LD potentials and number of (rho,frho) pairs + if (me == 0) { + + // first 2 comment lines ignored + fgets(line,MAXLINE,fptr); + fgets(line,MAXLINE,fptr); + + // extract number of potentials and number of (frho, rho) points + fgets(line,MAXLINE,fptr); + sscanf(line, "%d %d", &nLD, &nrho); + fgets(line,MAXLINE,fptr); + } + + MPI_Bcast(&nLD,1,MPI_INT,0,world); + MPI_Bcast(&nrho,1,MPI_INT,0,world); + + // setting up all arrays to be read from files and broadcasted + memory->create(uppercut, nLD, "pairLD:uppercut"); + memory->create(lowercut, nLD, "pairLD:lowercut"); + memory->create(uppercutsq, nLD, "pairLD:uppercutsq"); + memory->create(lowercutsq, nLD, "pairLD:lowercutsq"); + memory->create(c0, nLD, "pairLD:c0"); + memory->create(c2, nLD, "pairLD:c2"); + memory->create(c4, nLD, "pairLD:c4"); + memory->create(c6, nLD, "pairLD:c6"); + memory->create(rho_min, nLD, "pairLD:rho_min"); + memory->create(rho_max, nLD, "pairLD:rho_max"); + memory->create(delta_rho, nLD,"pairLD:delta_rho"); + memory->create(ftmp, nrho*nLD, "pairLD:ftmp"); + + // setting up central and neighbor atom filters + memory->create(a, nLD, atom->ntypes+1 , "pairLD:a"); + memory->create(b, nLD, atom->ntypes+1, "pairLD:b"); + if (me == 0) { + for (n = 1; n <= atom->ntypes; n++){ + for (k = 0; k < nLD; k++) { + a[k][n] = 0; + b[k][n] = 0; + } + } + } + + // read file block by block + + if (me == 0) { + for (k = 0; k < nLD; k++) { + + // parse upper and lower cut values + if (fgets(line,MAXLINE,fptr)==NULL) break; + sscanf(line, "%lf %lf", &lowercut[k], &uppercut[k]); + + // parse and broadcast central atom filter + fgets(line, MAXLINE, fptr); + char *tmp = strtok(line, " /t/n/r/f"); + while (tmp != NULL) { + a[k][atoi(tmp)] = 1; + tmp = strtok(NULL, " /t/n/r/f"); + } + + // parse neighbor atom filter + fgets(line, MAXLINE, fptr); + tmp = strtok(line, " /t/n/r/f"); + while (tmp != NULL) { + b[k][atoi(tmp)] = 1; + tmp = strtok(NULL, " /t/n/r/f"); + } + + // parse min, max and delta rho values + fgets(line, MAXLINE, fptr); + sscanf(line, "%lf %lf %lf", &rho_min[k], &rho_max[k], &delta_rho[k]); + // recompute delta_rho from scratch for precision + delta_rho[k] = (rho_max[k] - rho_min[k]) / (nrho - 1); + + // parse tabulated frho values from each line into temporary array + for (n = 0; n < nrho; n++) { + fgets(line,MAXLINE,fptr); + sscanf(line, "%lf", &ftmp[k*nrho + n]); + } + + // ignore blank line at the end of every block + fgets(line,MAXLINE,fptr); + + // set coefficients for local density indicator function + uc2 = uppercut[k] * uppercut[k]; + uppercutsq[k] = uc2; + lc2 = lowercut[k] * lowercut[k]; + lowercutsq[k] = lc2; + ratio = lc2/uc2; + denom = 1.0 - ratio; + denom = denom*denom*denom; + c0[k] = (1 - 3.0 * ratio) / denom; + c2[k] = (6.0 * ratio) / (uc2 * denom); + c4[k] = -(3.0 + 3.0*ratio) / (uc2*uc2 * denom); + c6[k] = 2.0 / (uc2*uc2*uc2 * denom); + } + } + + // Broadcast all parsed arrays + MPI_Bcast(&lowercut[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&uppercut[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&lowercutsq[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&uppercutsq[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&c0[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&c2[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&c4[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&c6[0], nLD, MPI_DOUBLE, 0, world); + for (k = 0; k < nLD; k++) { + MPI_Bcast(&a[k][1], atom->ntypes, MPI_INT, 0, world); + MPI_Bcast(&b[k][1], atom->ntypes, MPI_INT, 0, world); + } + MPI_Bcast(&rho_min[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&rho_max[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&delta_rho[0], nLD, MPI_DOUBLE, 0, world); + MPI_Bcast(&ftmp[0], nLD*nrho, MPI_DOUBLE, 0, world); + + if (me == 0) fclose(fptr); + + // set up rho and frho arrays + memory->create(rho, nLD, nrho, "pairLD:rho"); + memory->create(frho, nLD, nrho, "pairLD:frho"); + + for (k = 0; k < nLD; k++) { + for (n = 0; n < nrho; n++) { + rho[k][n] = rho_min[k] + n*delta_rho[k]; + frho[k][n] = ftmp[k*nrho + n]; + } + } + + // delete temporary array + memory->destroy(ftmp); +} + +/* ---------------------------------------------------------------------- + communication routines +------------------------------------------------------------------------- */ + +int PairLocalDensity::pack_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) { + int i,j,k; + int m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + for (k = 0; k < nLD; k++) { + buf[m++] = fp[k][j]; + } + } + + return nLD; +} + +/* ---------------------------------------------------------------------- */ + +void PairLocalDensity::unpack_comm(int n, int first, double *buf) { + + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + for (k = 0; k < nLD; k++) { + fp[k][i] = buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- */ + +int PairLocalDensity::pack_reverse_comm(int n, int first, double *buf) { + + int i,k,m,last; + + m = 0; + last = first + n; + for (i = first; i < last; i++) { + for (k = 0; k < nLD; k++) { + buf[m++] = localrho[k][i]; + } + } + return nLD; +} + +/* ---------------------------------------------------------------------- */ + +void PairLocalDensity::unpack_reverse_comm(int n, int *list, double *buf) { + + int i,j,k; + int m; + + m = 0; + for (i = 0; i < n; i++) { + j = list[i]; + for (k = 0; k < nLD; k++) { + localrho[k][j] += buf[m++]; + } + } +} + +/* ---------------------------------------------------------------------- + memory usage of local atom-based arrays +------------------------------------------------------------------------- */ + +double PairLocalDensity::memory_usage() +{ + double bytes = maxeatom * sizeof(double); + bytes += maxvatom*6 * sizeof(double); + bytes += 2 * (nmax*nLD) * sizeof(double); + return bytes; +} + diff --git a/src/USER-MISC/pair_local_density.h b/src/USER-MISC/pair_local_density.h new file mode 100644 index 0000000000..77aab1399b --- /dev/null +++ b/src/USER-MISC/pair_local_density.h @@ -0,0 +1,88 @@ +/* -*- c++ -*- ---------------------------------------------------------- + LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator + http://lammps.sandia.gov, Sandia National Laboratories + Steve Plimpton, sjplimp@sandia.gov + + Copyright (2003) Sandia Corporation. Under the terms of Contract + DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains + certain rights in this software. This software is distributed under + the GNU General Public License. + + See the README file in the top-level LAMMPS directory. +------------------------------------------------------------------------- + pair_LocalDensity written by: + Tanmoy Sanyal and M. Scott Shell from UC Santa Barbara + David Rosenberger: TU Darmstadt +-------------------------------------------------------------------------*/ + + +#ifdef PAIR_CLASS + +PairStyle(local/density,PairLocalDensity) + +#else + +#ifndef LMP_PAIR_LOCAL_DENSITY_H +#define LMP_PAIR_LOCAL_DENSITY_H + +#include "pair.h" + + +namespace LAMMPS_NS { + +class PairLocalDensity : public Pair { + public: + PairLocalDensity(class LAMMPS *); + virtual ~PairLocalDensity(); + virtual void compute(int, int); + void settings(int, char **); + virtual void coeff(int, char **); + void init_style(); + double init_one(int, int); + double single(int, int, int, int, double, double, double, double &); + + virtual int pack_comm(int, int *, double *, int, int *); + virtual void unpack_comm(int, int, double *); + int pack_reverse_comm(int, int, double *); + void unpack_reverse_comm(int, int *, double *); + double memory_usage(); + + + protected: + //------------------------------------------------------------------------ + //This information is read from the tabulated input file + + int nLD, nrho; // number of LD types + int **a, **b; // central and neigh atom filters + double *uppercut, *lowercut; // upper and lower cutoffs + double *uppercutsq, *lowercutsq; // square of above cutoffs + double *c0, *c2, *c4, *c6; // coeffs for indicator function + double *rho_min, *rho_max, *delta_rho; // min, max & grid-size for LDs + double **rho, **frho; // LD and LD function tables + + //------------------------------------------------------------------------ + + double ***frho_spline; // splined LD potentials + double cutmax; // max cutoff for all elements + double cutforcesq; // square of global upper cutoff + + int nmax; // max size of per-atom arrays + double **localrho; // per-atom LD + double **fp; // per-atom LD potential function derivative + + void allocate(); + + // read tabulated input file + void parse_file(char *); + + // convert array to spline + void array2spline(); + + // cubic spline interpolation + void interpolate_cbspl(int, double, double *, double **); +}; + +} + +#endif +#endif