/dports/science/lammps/lammps-stable_29Sep2021/src/LATBOLTZ/ |
H A D | fix_lb_pc.cpp | 111 dtf = update->dt * force->ftm2v; in init() 166 v[i][0] = (v[i][0]-up[i][0]-f[i][0]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + in initial_integrate() 167 f[i][0]*force->ftm2v/Gamma_MD[type[i]] + up[i][0]; in initial_integrate() 168 v[i][1] = (v[i][1]-up[i][1]-f[i][1]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + in initial_integrate() 169 f[i][1]*force->ftm2v/Gamma_MD[type[i]] + up[i][1]; in initial_integrate() 170 v[i][2] = (v[i][2]-up[i][2]-f[i][2]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + in initial_integrate() 171 f[i][2]*force->ftm2v/Gamma_MD[type[i]] + up[i][2]; in initial_integrate() 197 v[i][0] = (v[i][0]-up[i][0]-f[i][0]*force->ftm2v/Gamma_MD[type[i]])*expminusdttimesgamma + in initial_integrate() 198 f[i][0]*force->ftm2v/Gamma_MD[type[i]] + up[i][0]; in initial_integrate() 200 f[i][1]*force->ftm2v/Gamma_MD[type[i]] + up[i][1]; in initial_integrate() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/ |
H A D | compute_stress_mop.cpp | 155 ftm2v = force->ftm2v; in init() 390 xj[0] = xi[0]-vi[0]*dt+fi[0]/2/rmass[i]*dt*dt*ftm2v; in compute_pairs() 391 xj[1] = xi[1]-vi[1]*dt+fi[1]/2/rmass[i]*dt*dt*ftm2v; in compute_pairs() 392 xj[2] = xi[2]-vi[2]*dt+fi[2]/2/rmass[i]*dt*dt*ftm2v; in compute_pairs() 394 xj[0] = xi[0]-vi[0]*dt+fi[0]/2/mass[itype]*dt*dt*ftm2v; in compute_pairs() 414 vcross[0] = vi[0]-fi[0]/rmass[i]/2*ftm2v*dt; in compute_pairs() 415 vcross[1] = vi[1]-fi[1]/rmass[i]/2*ftm2v*dt; in compute_pairs() 416 vcross[2] = vi[2]-fi[2]/rmass[i]/2*ftm2v*dt; in compute_pairs() 418 vcross[0] = vi[0]-fi[0]/mass[itype]/2*ftm2v*dt; in compute_pairs() 419 vcross[1] = vi[1]-fi[1]/mass[itype]/2*ftm2v*dt; in compute_pairs() [all …]
|
H A D | compute_stress_mop_profile.cpp | 155 ftm2v = force->ftm2v; in init() 413 xj[0] = xi[0]-vi[0]*dt+fi[0]/2/rmass[i]*dt*dt*ftm2v; in compute_pairs() 414 xj[1] = xi[1]-vi[1]*dt+fi[1]/2/rmass[i]*dt*dt*ftm2v; in compute_pairs() 415 xj[2] = xi[2]-vi[2]*dt+fi[2]/2/rmass[i]*dt*dt*ftm2v; in compute_pairs() 417 xj[0] = xi[0]-vi[0]*dt+fi[0]/2/mass[itype]*dt*dt*ftm2v; in compute_pairs() 433 vcross[0] = vi[0]-fi[0]/rmass[i]/2*ftm2v*dt; in compute_pairs() 434 vcross[1] = vi[1]-fi[1]/rmass[i]/2*ftm2v*dt; in compute_pairs() 435 vcross[2] = vi[2]-fi[2]/rmass[i]/2*ftm2v*dt; in compute_pairs() 442 vcross[0] = vi[0]-fi[0]/mass[itype]/2*ftm2v*dt; in compute_pairs() 443 vcross[1] = vi[1]-fi[1]/mass[itype]/2*ftm2v*dt; in compute_pairs() [all …]
|
/dports/science/lammps/lammps-stable_29Sep2021/unittest/force-styles/tests/ |
H A D | py_nve.py | 41 ftm2v = self.lmp.extract_global("ftm2v") 44 self.dtf = 0.5 * dt * ftm2v 83 ftm2v = self.lmp.extract_global("ftm2v") 85 self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v 96 ftm2v = self.lmp.extract_global("ftm2v") 97 self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v 102 ftm2v = self.lmp.extract_global("ftm2v") 104 self.dtf = 0.5 * dt * ftm2v;
|
/dports/science/lammps/lammps-stable_29Sep2021/src/ |
H A D | fix_dt_reset.cpp | 132 ftm2v = force->ftm2v; in init() 172 if (fsq > 0.0) dtf = sqrt(2.0 * xmax / (ftm2v * sqrt(fsq) * massinv)); in end_of_step() 175 dte = emax / sqrt(fsq * vsq) / sqrt(ftm2v * mvv2e); in end_of_step() 179 delx = dt * v[i][0] + 0.5 * dtsq * massinv * f[i][0] * ftm2v; in end_of_step() 180 dely = dt * v[i][1] + 0.5 * dtsq * massinv * f[i][1] * ftm2v; in end_of_step() 181 delz = dt * v[i][2] + 0.5 * dtsq * massinv * f[i][2] * ftm2v; in end_of_step()
|
H A D | fix_langevin.cpp | 301 force->ftm2v; in init() 305 force->ftm2v; in init() 341 dtfm = force->ftm2v * 0.5 * dt / rmass[i]; in setup() 391 dtfm = force->ftm2v * 0.5 * dt / rmass[i]; in setup() 625 double ftm2v = force->ftm2v; in post_force_templated() local 653 gamma1 = -rmass[i] / t_period / ftm2v; in post_force_templated() 832 double ftm2v = force->ftm2v; in omega_thermostat() local 879 double ftm2v = force->ftm2v; in angmom_thermostat() local 908 gamma1 = -ascale / t_period / ftm2v; in angmom_thermostat() 1013 force->ftm2v; in reset_dt() [all …]
|
H A D | update.cpp | 138 force->ftm2v = 1.0; in set_units() 159 force->ftm2v = 1.0 / 48.88821291 / 48.88821291; in set_units() 180 force->ftm2v = 1.0 / 1.0364269e-4; in set_units() 201 force->ftm2v = 1.0; in set_units() 222 force->ftm2v = 1.0; in set_units() 243 force->ftm2v = 0.937582899; in set_units() 264 force->ftm2v = 1.0; in set_units() 285 force->ftm2v = 1.0; in set_units()
|
H A D | fix_nh_sphere.cpp | 196 BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); in nve_x() 205 BuildRyMatrix(R, dtf/force->ftm2v*w[1]); in nve_x() 214 BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); in nve_x() 223 BuildRyMatrix(R, dtf/force->ftm2v*w[1]); in nve_x() 232 BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); in nve_x()
|
H A D | fix_nve.cpp | 55 dtf = 0.5 * update->dt * force->ftm2v; in init() 149 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 162 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 171 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
H A D | fix_nve_sphere.cpp | 214 BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); in initial_integrate() 223 BuildRyMatrix(R, dtf/force->ftm2v*w[1]); in initial_integrate() 232 BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); in initial_integrate() 241 BuildRyMatrix(R, dtf/force->ftm2v*w[1]); in initial_integrate() 250 BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); in initial_integrate()
|
H A D | fix_nve_limit.cpp | 65 dtf = 0.5 * update->dt * force->ftm2v; in init() 208 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 218 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 227 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
/dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/src/ |
H A D | fix_dt_reset.cpp | 150 ftm2v = force->ftm2v; in init() 189 if (fsq > 0.0) dtf = sqrt(2.0*xmax/(ftm2v*sqrt(fsq)*massinv)); in end_of_step() 192 delx = dt*v[i][0] + 0.5*dtsq*massinv*f[i][0] * ftm2v; in end_of_step() 193 dely = dt*v[i][1] + 0.5*dtsq*massinv*f[i][1] * ftm2v; in end_of_step() 194 delz = dt*v[i][2] + 0.5*dtsq*massinv*f[i][2] * ftm2v; in end_of_step()
|
H A D | update.cpp | 164 force->ftm2v = 1.0; in set_units() 185 force->ftm2v = 1.0 / 48.88821291 / 48.88821291; in set_units() 206 force->ftm2v = 1.0 / 1.0364269e-4; in set_units() 227 force->ftm2v = 1.0; in set_units() 248 force->ftm2v = 1.0; in set_units() 269 force->ftm2v = 0.937582899; in set_units() 290 force->ftm2v = 1.0; in set_units() 311 force->ftm2v = 1.0; in set_units()
|
H A D | fix_nve.cpp | 86 dtf = 0.5 * update->dt * force->ftm2v; in init() 180 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 193 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 202 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
H A D | fix_nve_sph.cpp | 86 dtf = 0.5 * update->dt * force->ftm2v; in init() 220 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 233 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 242 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/AWPMD/ |
H A D | fix_nve_awpmd.cpp | 61 dtf = 0.5 * update->dt * force->ftm2v; in init() 120 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 133 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 142 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-FIX/ |
H A D | fix_gld.cpp | 210 dtf = 0.5 * update->dt * force->ftm2v; in init() 223 double ftm2v = force->ftm2v; in initial_integrate() local 271 double vmult = (theta-1.)*ck/ftm2v; in initial_integrate() 272 double rmult = sqrt(2.0*kT*ck/dtv)*(1.-theta)/ftm2v; in initial_integrate() 331 double vmult = (theta-1.)*ck/ftm2v; in initial_integrate() 332 double rmult = sqrt(2.0*kT*ck/dtv)*(1.-theta)/ftm2v; in initial_integrate() 450 dtf = 0.5 * step_respa[ilevel] * (force->ftm2v); in initial_integrate_respa() 463 dtf = 0.5 * step_respa[ilevel] * (force->ftm2v); in final_integrate_respa() 484 dtf = 0.5 * update->dt * (force->ftm2v); in reset_dt() 622 double scale = sqrt(kT)/(force->ftm2v); in init_s_gld() [all …]
|
H A D | fix_nvk.cpp | 135 v[i][0] = (v[i][0] + f[i][0] * sm * force->ftm2v) / sdot; in initial_integrate() 136 v[i][1] = (v[i][1] + f[i][1] * sm * force->ftm2v) / sdot; in initial_integrate() 137 v[i][2] = (v[i][2] + f[i][2] * sm * force->ftm2v) / sdot; in initial_integrate() 184 v[i][0] = (v[i][0] + f[i][0] * sm * force->ftm2v) / sdot; in final_integrate() 185 v[i][1] = (v[i][1] + f[i][1] * sm * force->ftm2v) / sdot; in final_integrate() 186 v[i][2] = (v[i][2] + f[i][2] * sm * force->ftm2v) / sdot; in final_integrate()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/EFF/ |
H A D | fix_nve_eff.cpp | 59 dtf = 0.5 * update->dt * force->ftm2v; in init() 149 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 162 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 171 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/DRUDE/ |
H A D | fix_langevin_drude.cpp | 215 double ftm2v = force->ftm2v, mvv2e = force->mvv2e; in post_force() local 267 Gcore = mi / t_period_core / ftm2v; in post_force() 268 Ccore = sqrt(2.0 * Gcore * kb * t_target_core / dt / ftm2v / mvv2e); in post_force() 293 Gcore = mtot / t_period_core / ftm2v; in post_force() 294 Gdrude = mu / t_period_drude / ftm2v; in post_force() 295 Ccore = sqrt(2.0 * Gcore * kb * t_target_core / dt / ftm2v / mvv2e); in post_force() 296 Cdrude = sqrt(2.0 * Gdrude * kb * t_target_drude / dt / ftm2v / mvv2e); in post_force()
|
/dports/science/lammps/lammps-stable_29Sep2021/examples/python/ |
H A D | py_nve.py | 41 ftm2v = self.lmp.extract_global("ftm2v") 44 self.dtf = 0.5 * dt * ftm2v 77 ftm2v = self.lmp.extract_global("ftm2v") 80 self.dtf = 0.5 * dt * ftm2v
|
/dports/science/lammps/lammps-stable_29Sep2021/examples/plugins/ |
H A D | fix_nve2.cpp | 52 dtf = 0.5 * update->dt * force->ftm2v; in init() 145 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in initial_integrate_respa() 160 dtf = 0.5 * step_respa[ilevel] * force->ftm2v; in final_integrate_respa() 169 dtf = 0.5 * update->dt * force->ftm2v; in reset_dt()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/OPENMP/ |
H A D | fix_nve_sphere_omp.cpp | 150 BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); in initial_integrate() 159 BuildRyMatrix(R, dtf/force->ftm2v*w[1]); in initial_integrate() 168 BuildRzMatrix(R, 2.0*dtf/force->ftm2v*w_temp[2]); in initial_integrate() 177 BuildRyMatrix(R, dtf/force->ftm2v*w[1]); in initial_integrate() 186 BuildRxMatrix(R, dtf/force->ftm2v*w_temp[0]); in initial_integrate()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/SHOCK/ |
H A D | fix_wall_piston.cpp | 304 gfactor1[i] = -atom->mass[i] / t_period / force->ftm2v; in post_integrate() 307 force->ftm2v; in post_integrate() 325 double ftm2v = force->ftm2v; in post_integrate() local 330 gamma1 = -rmass[i] / t_period / ftm2v; in post_integrate() 331 gamma2 = sqrt(rmass[i]) * sqrt(24.0*boltz/t_period/dt/mvv2e) / ftm2v; in post_integrate()
|
/dports/science/lammps/lammps-stable_29Sep2021/src/DPD-REACT/ |
H A D | fix_shardlow.cpp | 195 const double ftm2v = force->ftm2v; in ssa_update_dpd() local 270 double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * es_normal(RNGstate); in ssa_update_dpd() 275 double gammaFactor = halfgamma_ij*wdt*ftm2v; in ssa_update_dpd() 360 const double ftm2v = force->ftm2v; in ssa_update_dpde() local 395 const double mass_i_div_neg4_ftm2v = mass_i*(-0.25)/ftm2v; in ssa_update_dpde() 443 double sigmaRand = halfsigma_ij*wr*dtsqrt*ftm2v * es_normal(RNGstate); in ssa_update_dpde() 458 double gammaFactor = halfgamma_ij*wdt*ftm2v; in ssa_update_dpde()
|