start work on integrating bosonic exchange to fix_pimd/langevin
This commit is contained in:
yotamfe
361
src/REPLICA/bosonic_exchange.cpp
Normal file
361
src/REPLICA/bosonic_exchange.cpp
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@ -0,0 +1,361 @@
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#include "bosonic_exchange.h"
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#include "domain.h"
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#include "universe.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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BosonicExchange::BosonicExchange(LAMMPS *lmp, int nbosons, int np, int bead_num, double beta) :
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Pointers(lmp),
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nbosons(nbosons), np(np), bead_num(bead_num), beta(beta) {
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memory->create(temp_nbosons_array, nbosons, "BosonicExchange: temp_nbosons_array");
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memory->create(separate_atom_spring, nbosons, "BosonicExchange: separate_atom_spring");
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memory->create(E_kn, (nbosons * (nbosons + 1) / 2), "BosonicExchange: E_kn");
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memory->create(V, nbosons + 1, "BosonicExchange: V");
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memory->create(V_backwards, nbosons + 1, "BosonicExchange: V_backwards");
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memory->create(connection_probabilities, nbosons * nbosons, "BosonicExchange: connection probabilities");
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}
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void BosonicExchange::prepare_with_coordinates(const double* x, const double* x_prev, const double* x_next,
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double spring_constant) {
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this->x = x;
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this->x_prev = x_prev;
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this->x_next = x_next;
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this->spring_constant = spring_constant;
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evaluate_cycle_energies();
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if (bead_num == 0 || bead_num == np - 1) {
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// exterior beads
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Evaluate_VBn();
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Evaluate_V_backwards();
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evaluate_connection_probabilities();
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}
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}
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/* ---------------------------------------------------------------------- */
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BosonicExchange::~BosonicExchange() {
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memory->destroy(connection_probabilities);
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memory->destroy(V_backwards);
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memory->destroy(V);
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memory->destroy(E_kn);
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memory->destroy(separate_atom_spring);
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memory->destroy(temp_nbosons_array);
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}
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/* ---------------------------------------------------------------------- */
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void BosonicExchange::diff_two_beads(const double* x1, int l1, const double* x2, int l2,
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double diff[3]) {
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l1 = l1 % nbosons;
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l2 = l2 % nbosons;
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double delx2 = x2[3 * l2 + 0] - x1[3 * l1 + 0];
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double dely2 = x2[3 * l2 + 1] - x1[3 * l1 + 1];
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double delz2 = x2[3 * l2 + 2] - x1[3 * l1 + 2];
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if (apply_minimum_image) {
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domain->minimum_image(delx2, dely2, delz2);
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}
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diff[0] = delx2;
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diff[1] = dely2;
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diff[2] = delz2;
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::distance_squared_two_beads(const double* x1, int l1, const double* x2, int l2) {
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double diff[3];
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diff_two_beads(x1, l1, x2, l2, diff);
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return diff[0] * diff[0] + diff[1] * diff[1] + diff[2] * diff[2];
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}
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/* ---------------------------------------------------------------------- */
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void BosonicExchange::evaluate_cycle_energies()
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{
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for (int i = 0; i < nbosons; i++) {
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temp_nbosons_array[i] = distance_squared_two_beads(x, i, x_next, i);
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}
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// TODO: enough to communicate to replicas 0,np-1
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MPI_Allreduce(temp_nbosons_array, separate_atom_spring, nbosons,
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MPI_DOUBLE, MPI_SUM, universe->uworld);
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if (bead_num == 0 || bead_num == np - 1) {
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const double* x_first_bead;
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const double* x_last_bead;
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if (bead_num == 0) {
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x_first_bead = x;
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x_last_bead = x_prev;
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} else {
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x_first_bead = x_next;
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x_last_bead = x;
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}
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for (int v = 0; v < nbosons; v++) {
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set_Enk(v + 1, 1,
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-0.5 * spring_constant * separate_atom_spring[v]);
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for (int u = v - 1; u >= 0; u--) {
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double val = get_Enk(v + 1, v - u) +
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-0.5 * spring_constant * (
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// Eint(u)
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separate_atom_spring[u] - distance_squared_two_beads(x_first_bead, u, x_last_bead, u)
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// connect u to u+1
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+ distance_squared_two_beads(x_last_bead, u, x_first_bead, u + 1)
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// break cycle [u+1,v]
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- distance_squared_two_beads(x_first_bead, u + 1, x_last_bead, v)
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// close cycle from v to u
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+ distance_squared_two_beads(x_first_bead, u, x_last_bead, v));
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set_Enk(v + 1, v - u + 1, val);
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}
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::get_Enk(int m, int k) {
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int end_of_m = m * (m + 1) / 2;
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return E_kn[end_of_m - k];
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}
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/* ---------------------------------------------------------------------- */
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void BosonicExchange::set_Enk(int m, int k, double val) {
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int end_of_m = m * (m + 1) / 2;
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E_kn[end_of_m - k] = val;
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}
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/* ---------------------------------------------------------------------- */
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void BosonicExchange::Evaluate_VBn()
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{
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V[0] = 0.0;
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for (int m = 1; m < nbosons + 1; m++) {
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double Elongest = std::numeric_limits<double>::max();
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for (int k = m; k > 0; k--) {
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double val = get_Enk(m,k) + V[m-k];
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Elongest = std::min(Elongest, val);
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temp_nbosons_array[k] = val;
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}
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double sig_denom = 0.0;
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for (int k = m; k > 0; k--) {
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sig_denom += exp(-beta * (temp_nbosons_array[k] - Elongest));
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}
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V[m] = Elongest - (1.0 / beta) * log(sig_denom / (double)m);
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if (!std::isfinite(V[m])) {
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error->universe_one(
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FLERR,
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fmt::format("Invalid sig_denom {} with Elongest {} in fix pimdb potential",
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sig_denom, Elongest));
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}
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}
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}
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void BosonicExchange::Evaluate_V_backwards() {
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V_backwards[nbosons] = 0.0;
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for (int l = nbosons - 1; l > 0; l--) {
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double Elongest = std::numeric_limits<double>::max();
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for (int p = l; p < nbosons; p++) {
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double val = get_Enk(p + 1, p - l + 1) + V_backwards[p + 1];
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Elongest = std::min(Elongest, val);
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temp_nbosons_array[p] = val;
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}
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double sig_denom = 0.0;
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for (int p = l; p < nbosons; p++) {
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sig_denom += 1.0 / (p + 1) * exp(-beta *
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(temp_nbosons_array[p]
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- Elongest)
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);
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}
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V_backwards[l] = Elongest - log(sig_denom) / beta;
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if (!std::isfinite(V_backwards[l])) {
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error->universe_one(
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FLERR,
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fmt::format("Invalid sig_denom {} with Elongest {} in fix pimdb potential backwards",
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sig_denom, Elongest));
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}
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}
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V_backwards[0] = V[nbosons];
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::get_potential() const {
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return V[nbosons];
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::get_Vn(int n) const {
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return V[n];
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::get_E_kn_serial_order(int i) const {
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return E_kn[i];
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::spring_force(double** f) {
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if (bead_num == np - 1) {
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return spring_force_last_bead(f);
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}
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if (bead_num == 0) {
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return spring_force_first_bead(f);
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}
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return spring_force_interior_bead(f);
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}
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/* ---------------------------------------------------------------------- */
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void BosonicExchange::evaluate_connection_probabilities() {
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for (int l = 0; l < nbosons - 1; l++) {
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double direct_link_probability = 1.0 - (exp(-beta *
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(V[l + 1] + V_backwards[l + 1] -
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V[nbosons])));
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connection_probabilities[nbosons * l + (l + 1)] = direct_link_probability;
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}
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for (int u = 0; u < nbosons; u++) {
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for (int l = u; l < nbosons; l++) {
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double close_cycle_probability = 1.0 / (l + 1) *
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exp(-beta * (V[u] + get_Enk(l + 1, l - u + 1) + V_backwards[l + 1]
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- V[nbosons]));
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connection_probabilities[nbosons * l + u] = close_cycle_probability;
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::spring_force_last_bead(double** f)
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{
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double virial = 0.0;
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const double* x_first_bead = x_next;
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const double* x_last_bead = x;
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for (int l = 0; l < nbosons; l++) {
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double sum_x = 0.0;
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double sum_y = 0.0;
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double sum_z = 0.0;
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for (int next_l = 0; next_l <= l + 1 && next_l < nbosons; next_l++) {
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double diff_next[3];
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diff_two_beads(x_last_bead, l, x_first_bead, next_l, diff_next);
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double prob = connection_probabilities[nbosons * l + next_l];
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sum_x += prob * diff_next[0];
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sum_y += prob * diff_next[1];
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sum_z += prob * diff_next[2];
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}
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double diff_prev[3];
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diff_two_beads(x_last_bead, l, x_prev, l, diff_prev);
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sum_x += diff_prev[0];
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sum_y += diff_prev[1];
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sum_z += diff_prev[2];
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virial += -0.5 * (x[3 * l + 0] * f[l][0] + x[3 * l + 1] * f[l][1] + x[3 * l + 2] * f[l][2]);
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f[l][0] -= sum_x * spring_constant;
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f[l][1] -= sum_y * spring_constant;
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f[l][2] -= sum_z * spring_constant;
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}
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return virial;
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::spring_force_first_bead(double** f)
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{
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double virial = 0.0;
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const double* x_first_bead = x;
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const double* x_last_bead = x_prev;
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for (int l = 0; l < nbosons; l++) {
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double sum_x = 0.0;
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double sum_y = 0.0;
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double sum_z = 0.0;
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for (int prev_l = std::max(0, l - 1); prev_l < nbosons; prev_l++) {
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double diff_prev[3];
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diff_two_beads(x_first_bead, l, x_last_bead, prev_l, diff_prev);
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double prob = connection_probabilities[nbosons * prev_l + l];
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sum_x += prob * diff_prev[0];
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sum_y += prob * diff_prev[1];
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sum_z += prob * diff_prev[2];
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}
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double diff_next[3];
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diff_two_beads(x_first_bead, l, x_next, l, diff_next);
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sum_x += diff_next[0];
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sum_y += diff_next[1];
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sum_z += diff_next[2];
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virial += -0.5 * (x[3 * l + 0] * f[l][0] + x[3 * l + 1] * f[l][1] + x[3 * l + 2] * f[l][2]);
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f[l][0] -= sum_x * spring_constant;
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f[l][1] -= sum_y * spring_constant;
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f[l][2] -= sum_z * spring_constant;
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}
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return virial;
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}
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/* ---------------------------------------------------------------------- */
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double BosonicExchange::spring_force_interior_bead(double **f)
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{
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double virial = 0.0;
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for (int l = 0; l < nbosons; l++) {
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double sum_x = 0.0;
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double sum_y = 0.0;
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double sum_z = 0.0;
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double diff_prev[3];
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diff_two_beads(x, l, x_prev, l, diff_prev);
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sum_x += diff_prev[0];
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sum_y += diff_prev[1];
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sum_z += diff_prev[2];
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double diff_next[3];
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diff_two_beads(x, l, x_next, l, diff_next);
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sum_x += diff_next[0];
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sum_y += diff_next[1];
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sum_z += diff_next[2];
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virial += -0.5 * (x[3 * l + 0] * f[l][0] + x[3 * l + 1] * f[l][1] + x[3 * l + 2] * f[l][2]);
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f[l][0] -= sum_x * spring_constant;
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f[l][1] -= sum_y * spring_constant;
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f[l][2] -= sum_z * spring_constant;
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}
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return virial;
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}
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/* ---------------------------------------------------------------------- */
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71
src/REPLICA/bosonic_exchange.h
Normal file
71
src/REPLICA/bosonic_exchange.h
Normal file
@ -0,0 +1,71 @@
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/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef BOSONIC_EXCHANGE_H
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#define BOSONIC_EXCHANGE_H
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#include "pointers.h"
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namespace LAMMPS_NS {
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class BosonicExchange : protected Pointers {
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public:
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BosonicExchange(class LAMMPS *, int nbosons, int np, int bead_num, double beta);
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~BosonicExchange();
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void prepare_with_coordinates(const double* x, const double* x_prev, const double* x_next,
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double spring_constant);
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double get_potential() const;
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double get_Vn(int n) const;
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double get_E_kn_serial_order(int i) const;
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double spring_force(double** f);
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static const bool apply_minimum_image = false;
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private:
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void evaluate_cycle_energies();
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void diff_two_beads(const double* x1, int l1, const double* x2, int l2, double diff[3]);
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double distance_squared_two_beads(const double* x1, int l1, const double* x2, int l2);
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double get_Enk(int m, int k);
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void set_Enk(int m, int k, double val);
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void evaluate_connection_probabilities();
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double spring_force_last_bead(double** f);
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double spring_force_first_bead(double** f);
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double spring_force_interior_bead(double** f);
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void Evaluate_VBn();
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void Evaluate_V_backwards();
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int nbosons;
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int np;
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int bead_num;
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double beta;
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double spring_constant;
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const double* x;
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const double* x_prev;
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const double* x_next;
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double* E_kn;
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double* V;
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double* V_backwards;
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double* connection_probabilities;
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double* temp_nbosons_array;
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double* separate_atom_spring;
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};
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}
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#endif
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@ -95,7 +95,7 @@ class FixPIMDLangevin : public Fix {
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void comm_init();
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void inter_replica_comm(double **ptr);
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void spring_force();
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void virtual spring_force();
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/* normal-mode operations */
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91
src/REPLICA/fix_pimdb_langevin.cpp
Executable file
91
src/REPLICA/fix_pimdb_langevin.cpp
Executable file
@ -0,0 +1,91 @@
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/* ----------------------------------------------------------------------
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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.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
/* ----------------------------------------------------------------------
|
||||
Package FixPIMDBLangevin
|
||||
Purpose TODO
|
||||
Copyright TODO
|
||||
Authors TODO
|
||||
|
||||
Updated TODO
|
||||
Version 1.0
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#include <cstdlib>
|
||||
#include <chrono>
|
||||
#include <iostream>
|
||||
#include <fstream>
|
||||
#include "fix_pimdb_langevin.h"
|
||||
#include "universe.h"
|
||||
#include "comm.h"
|
||||
#include "force.h"
|
||||
#include "atom.h"
|
||||
#include "domain.h"
|
||||
#include "update.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include <algorithm>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
||||
enum{PIMD,NMPIMD,CMD};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixPIMDBLangevin::FixPIMDBLangevin(LAMMPS *lmp, int narg, char **arg) :
|
||||
FixPIMDLangevin(lmp, narg, arg),
|
||||
bosonic_exchange(lmp, atom->nlocal, np, universe->me,
|
||||
beta)
|
||||
{
|
||||
|
||||
// TODO: update, ensure consistency with PIMDB
|
||||
|
||||
if (method == CMD) {
|
||||
error->universe_all(FLERR, "Method cmd not supported in fix pimdb");
|
||||
}
|
||||
|
||||
nbosons = atom->nlocal;
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
FixPIMDBLangevin::~FixPIMDBLangevin() {
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
void FixPIMDBLangevin::spring_force() {
|
||||
double ff = fbond * atom->mass[atom->type[0]]; // TODO: ensure that all masses are the same
|
||||
// TODO: verify these pointers
|
||||
int nlocal = atom->nlocal;
|
||||
double* me_bead_positions = *(atom->x);
|
||||
double* last_bead_positions = bufsortedall[x_last * nlocal];
|
||||
double* next_bead_positions = bufsortedall[x_next * nlocal];
|
||||
bosonic_exchange.prepare_with_coordinates(me_bead_positions,
|
||||
last_bead_positions, next_bead_positions,
|
||||
ff);
|
||||
|
||||
// TODO: translate order back from tag order
|
||||
// TODO virial
|
||||
double virial = bosonic_exchange.spring_force(atom->f);
|
||||
|
||||
// TODO spring force
|
||||
// if (universe->me == np - 1) {
|
||||
// spring_energy = bosonic_exchange.get_potential();
|
||||
// }
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
45
src/REPLICA/fix_pimdb_langevin.h
Executable file
45
src/REPLICA/fix_pimdb_langevin.h
Executable file
@ -0,0 +1,45 @@
|
||||
/* -*- c++ -*- ----------------------------------------------------------
|
||||
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
||||
http://lammps.sandia.gov, Sandia National Laboratories
|
||||
Steve Plimpton, sjplimp@sandia.gov
|
||||
|
||||
Copyright (2003) Sandia Corporation. Under the terms of Contract
|
||||
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
|
||||
certain rights in this software. This software is distributed under
|
||||
the GNU General Public License.
|
||||
|
||||
See the README file in the top-level LAMMPS directory.
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#ifdef FIX_CLASS
|
||||
|
||||
FixStyle(pimdb,FixPIMDB)
|
||||
|
||||
#else
|
||||
|
||||
#ifndef FIX_PIMDB_LANGEVIN_H
|
||||
#define FIX_PIMDB_LANGEVIN_H
|
||||
|
||||
#include "fix_pimd_langevin.h"
|
||||
#include "bosonic_exchange.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class FixPIMDBLangevin : public FixPIMDLangevin {
|
||||
public:
|
||||
FixPIMDBLangevin(class LAMMPS *, int, char **);
|
||||
~FixPIMDBLangevin();
|
||||
|
||||
protected:
|
||||
void spring_force() override;
|
||||
|
||||
private:
|
||||
int nbosons;
|
||||
BosonicExchange bosonic_exchange;
|
||||
};
|
||||
|
||||
|
||||
}
|
||||
|
||||
#endif
|
||||
#endif
|
||||
Reference in New Issue
Block a user