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Commit daf12e43 authored by Kurt A. O'Hearn's avatar Kurt A. O'Hearn
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sPuReMD: update temperature scaler for semi-isotropic NPT ensemble.

parent f92d46f3
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......@@ -80,10 +80,7 @@ void Velocity_Verlet_NVE(reax_system *system, control_params *control,
/* Velocity Verlet integrator for constant volume and constant temperature
* with Berendsen thermostat.
*
* NOTE: All box dimensions are scaled by the same amount, and
* there is no change in the angles between axes during scaling. */
* with Berendsen thermostat. */
void Velocity_Verlet_Berendsen_NVT( reax_system* system,
control_params* control, simulation_data *data,
static_storage *workspace, reax_list **lists,
......@@ -249,8 +246,9 @@ void Velocity_Verlet_Nose_Hoover_NVT_Klein(reax_system* system, control_params*
}
/* Uses Berendsen-type coupling for both T and P.
* All box dimensions are scaled by the same amount,
/* Velocity Verlet integrator for constant pressure and constant temperature.
*
* NOTE: All box dimensions are scaled by the same amount, and
* there is no change in the angles between axes. */
void Velocity_Verlet_Berendsen_Isotropic_NPT( reax_system* system,
control_params* control, simulation_data *data, static_storage *workspace,
......@@ -353,9 +351,7 @@ void Velocity_Verlet_Berendsen_Isotropic_NPT( reax_system* system,
}
/* uses Berendsen-type coupling for both T and P.
* All box dimensions are scaled by the same amount,
* there is no change in the angles between axes. */
/* Velocity Verlet integrator for constant pressure and constant temperature. */
void Velocity_Verlet_Berendsen_Semi_Isotropic_NPT( reax_system* system,
control_params* control, simulation_data *data, static_storage *workspace,
reax_list **lists, output_controls *out_control )
......@@ -414,6 +410,7 @@ void Velocity_Verlet_Berendsen_Semi_Isotropic_NPT( reax_system* system,
{
mu[i] = POW( 1.0 + (dt / control->Tau_P[i])
* (data->tot_press[i] - control->P[i]), 1.0 / 3.0 );
if ( mu[i] < MIN_dV )
{
mu[i] = MIN_dV;
......@@ -425,7 +422,7 @@ void Velocity_Verlet_Berendsen_Semi_Isotropic_NPT( reax_system* system,
}
/* temperature scaler */
lambda = 1.0 + (dt / control->Tau_T) * (control->T / data->therm.T - 1.0);
lambda = 1.0 + ((dt * 1.0e-10) / control->Tau_T) * (control->T / data->therm.T - 1.0);
if ( lambda < MIN_dT )
{
lambda = MIN_dT;
......
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