#include #include #define NM 10 /* Maximum number of atoms */ #define PM ((NM * NM) / 2) /* Maximum number of pairs */ #define KB 1.38e-23 /* Boltzmann Constant */ #define EPS (100.0 * KB) /* energy unit */ #define SIGMA 2.0e-10 /* length unit*/ #define TDELTA 5.0e-15 /* increment of time step */ #define WM 6.634e-26 /* mass of atom */ #define TSTEP 100 /* the number of time step */ main() { int i, j, kstep, natom, npair, ip[PM], jp[PM]; double x[NM], y[NM], vx[NM], vy[NM]; double rx[PM], ry[PM], r[PM], rs; double phi[PM], dphi[PM], dphix, dphiy; double fx[NM], fy[NM]; double x1[NM], y1[NM], vx1[NM], vy1[NM]; double ep, ek; double time; double tau, tstep; /* normalization unit for time*/ tau = SIGMA * sqrt(WM / EPS); tstep = TDELTA / tau; natom = 10; for (i = 0; i < natom; i++) { scanf("%lf%lf%lf%lf", &x[i], &y[i], &vx[i], &vy[i]); x[i] /= SIGMA; y[i] /= SIGMA; vx[i] *= tau / SIGMA; vy[i] *= tau / SIGMA; #ifdef ENERGY ; #else printf("%2d %15.8e %15.8e %15.8e %15.8e\n", i, x[i], y[i], vx[i], vy[i]); #endif } time = 0.0; /* start time */ for (kstep = 0; kstep < TSTEP; kstep++) { /* one step begins */ fprintf(stderr, "(step)%5d\n", kstep); npair = 0; for (i = 0; i < natom - 1; i++) { for (j = i + 1; j < natom; j++) { rx[npair] = x[i] - x[j]; ry[npair] = y[i] - y[j]; r[npair] = sqrt(rx[npair] * rx[npair] + ry[npair] * ry[npair]); ip[npair] = i; jp[npair] = j; npair = npair + 1; } } fprintf(stderr, "(pair)%5d\n", npair); for (i = 0; i < natom; i++) { /* initialization of force vectors */ fx[i] = 0.0; fy[i] = 0.0; } ep = 0.0; ek = 0.0; /* initialization of energies */ for (i = 0; i < npair; i++) { rs = 1.0 / r[i]; phi[i] = 4.0 * (pow(rs, 12.0) - pow(rs, 6.0)); dphi[i] = -24.0 * (2.0 * pow(rs, 13.0) - pow(rs, 7.0)); dphix = -dphi[i] * rx[i] / r[i]; dphiy = -dphi[i] * ry[i] / r[i]; fx[ip[i]] += dphix; fx[jp[i]] -= dphix; fy[ip[i]] += dphiy; fy[jp[i]] -= dphiy; ep += phi[i]; /* summation of pot. energy */ } for (i = 0; i < natom; i++) { ek += (vx[i] * vx[i] + vy[i] * vy[i]); } ek *= 0.5 * WM * SIGMA * SIGMA / tau / tau; ep *= EPS; /* output of energies */ #ifdef ENERGY printf("%12.5e %12.5e %12.5e\n", time, ep, ek); #endif for (i = 0; i < natom; i++) { vx1[i] = vx[i] + fx[i] * tstep; vy1[i] = vy[i] + fy[i] * tstep; x1[i] = x[i] + vx1[i] * tstep; y1[i] = y[i] + vy1[i] * tstep; } time += TDELTA; for (i = 0; i < natom; i++) { #ifdef ENERGY ; #else printf("%2d %15.8e %15.8e %15.8e %15.8e\n", i, x1[i] * SIGMA, y1[i] * SIGMA, vx1[i] * SIGMA / tau, vy1[i] * SIGMA / tau); #endif } for (i = 0; i < natom; i++) { x[i] = x1[i]; y[i] = y1[i]; vx[i] = vx1[i]; vy[i] = vy1[i]; } } /* one step ends */ }