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Searched refs:ftm2v (Results 1 – 25 of 107) sorted by relevance

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/dports/science/lammps/lammps-stable_29Sep2021/src/LATBOLTZ/
H A Dfix_lb_pc.cpp111 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()
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/dports/science/lammps/lammps-stable_29Sep2021/src/EXTRA-COMPUTE/
H A Dcompute_stress_mop.cpp155 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()
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H A Dcompute_stress_mop_profile.cpp155 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()
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/dports/science/lammps/lammps-stable_29Sep2021/unittest/force-styles/tests/
H A Dpy_nve.py41 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 Dfix_dt_reset.cpp132 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 Dfix_langevin.cpp301 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()
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H A Dupdate.cpp138 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 Dfix_nh_sphere.cpp196 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 Dfix_nve.cpp55 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 Dfix_nve_sphere.cpp214 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 Dfix_nve_limit.cpp65 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 Dfix_dt_reset.cpp150 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 Dupdate.cpp164 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 Dfix_nve.cpp86 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 Dfix_nve_sph.cpp86 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 Dfix_nve_awpmd.cpp61 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 Dfix_gld.cpp210 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()
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H A Dfix_nvk.cpp135 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 Dfix_nve_eff.cpp59 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 Dfix_langevin_drude.cpp215 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 Dpy_nve.py41 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 Dfix_nve2.cpp52 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 Dfix_nve_sphere_omp.cpp150 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 Dfix_wall_piston.cpp304 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 Dfix_shardlow.cpp195 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()

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