remove the seed option

Author: luowh35

doc/gpumd/input_parameters/ensemble_qtb.rst

@@ -22,20 +22,19 @@ Syntax
 
 Run an NVT simulation with the QTB thermostat::
 
-    ensemble nvt_qtb <T_1> <T_2> <T_coup> [f_max <value>] [N_f <value>] [seed <value>]
+    ensemble nvt_qtb <T_1> <T_2> <T_coup> [f_max <value>] [N_f <value>]
 
 * :attr:`<T_1>` and :attr:`<T_2>`: Initial and final target temperature (K). The target temperature varies linearly during the run.
 * :attr:`<T_coup>`: Thermostat coupling parameter (in units of timestep). Controls the friction coefficient: :math:`\gamma = 1 / (\text{T\_coup} \times dt)`.
 * :attr:`f_max`: (Optional, default 200) Maximum frequency of the QTB filter in ps\ :sup:`-1`. Should be larger than the highest phonon frequency in the system.
 * :attr:`N_f`: (Optional, default 100) Number of frequency points in the filter. The filter uses :math:`2 N_f` points total.
-* :attr:`seed`: (Optional, default 880302) Random number seed for the colored noise generator.
 
 :attr:`npt_qtb`
 ^^^^^^^^^^^^^^^
 
 Run an NPT simulation with the QTB thermostat and Parrinello-Rahman (MTTK) barostat::
 
-    ensemble npt_qtb <direction> <p_1> <p_2> temp <T_1> <T_2> tperiod <tau_T> pperiod <tau_p> [f_max <value>] [N_f <value>] [seed <value>]
+    ensemble npt_qtb <direction> <p_1> <p_2> temp <T_1> <T_2> tperiod <tau_T> pperiod <tau_p> [f_max <value>] [N_f <value>]
 
 Pressure control parameters:
 
@@ -52,7 +51,6 @@ QTB-specific optional parameters (same as :attr:`nvt_qtb`):
 
 * :attr:`f_max`: Maximum frequency (ps\ :sup:`-1`, default 200).
 * :attr:`N_f`: Number of frequency points (default 100).
-* :attr:`seed`: Random seed (default 880302).
 
 
 Examples
@@ -84,7 +82,7 @@ Run at 300 K and 0 GPa with isotropic pressure control.
 
 .. code-block:: rst
 
-    ensemble npt_qtb aniso 0 0 temp 300 300 tperiod 100 pperiod 1000 f_max 200 N_f 100 seed 12345
+    ensemble npt_qtb aniso 0 0 temp 300 300 tperiod 100 pperiod 1000 f_max 200 N_f 100
 
 Anisotropic pressure control with explicit QTB parameters.
 

src/integrate/ensemble_npt_qtb.cu

@@ -118,7 +118,6 @@ Ensemble_NPT_QTB::Ensemble_NPT_QTB(const char** params, int num_params)
   // QTB defaults
   qtb_f_max = 200.0;
   int qtb_n_f_input = 100;
-  qtb_seed = 880302;
 
   // Parse parameters: npt_qtb <pressure_args> temp <T1> <T2> tperiod <tp> [f_max ...] [N_f ...] [seed ...]
   int i = 2; // skip "ensemble" and "npt_qtb"
@@ -190,10 +189,6 @@ Ensemble_NPT_QTB::Ensemble_NPT_QTB(const char** params, int num_params)
       if (!is_valid_int(params[i + 1], &qtb_n_f_input)) PRINT_INPUT_ERROR("N_f should be an integer.");
       if (qtb_n_f_input <= 0) PRINT_INPUT_ERROR("N_f should > 0.");
       i += 2;
-    } else if (strcmp(params[i], "seed") == 0) {
-      if (i + 1 >= num_params) PRINT_INPUT_ERROR("seed requires a value.");
-      if (!is_valid_int(params[i + 1], &qtb_seed)) PRINT_INPUT_ERROR("seed should be an integer.");
-      i += 2;
     } else {
       PRINT_INPUT_ERROR("Unknown npt_qtb keyword.");
     }
@@ -211,7 +206,7 @@ Ensemble_NPT_QTB::Ensemble_NPT_QTB(const char** params, int num_params)
   printf("    Parrinello-Rahman barostat + quantum thermal bath thermostat.\n");
   printf("    QTB temperature: t_start=%g K, t_stop=%g K\n", t_start, t_stop);
   printf("    QTB tperiod=%g timesteps\n", t_period);
-  printf("    QTB f_max=%g ps^-1, N_f=%d, seed=%d\n", qtb_f_max, qtb_N_f, qtb_seed);
+  printf("    QTB f_max=%g ps^-1, N_f=%d\n", qtb_f_max, qtb_N_f);
 
   const char* sc[3][3] = {{"xx","xy","xz"},{"yx","yy","yz"},{"zx","zy","zz"}};
   for (int a = 0; a < 3; a++)
@@ -258,7 +253,7 @@ void Ensemble_NPT_QTB::init_qtb()
 
   qtb_curand_states.resize(qtb_number_of_atoms);
   initialize_curand_states<<<(qtb_number_of_atoms - 1) / 128 + 1, 128>>>(
-    qtb_curand_states.data(), qtb_number_of_atoms, qtb_seed);
+    qtb_curand_states.data(), qtb_number_of_atoms, rand());
   GPU_CHECK_KERNEL
 
   gpu_initialize_qtb_history<<<(qtb_number_of_atoms - 1) / 128 + 1, 128>>>(

src/integrate/ensemble_npt_qtb.cuh

@@ -46,7 +46,6 @@ public:
 
 private:
   int qtb_number_of_atoms;
-  int qtb_seed;
   int qtb_N_f;
   int qtb_nfreq2;
   int qtb_alpha;

src/integrate/ensemble_qtb.cu

@@ -122,13 +122,12 @@ static __global__ void gpu_apply_qtb_half_step(
 // PLACEHOLDER_METHODS
 
 void Ensemble_QTB::init_qtb_common(
-  int N, double T, double Tc, double dt_input, double f_max_input, int N_f_input, int seed_input)
+  int N, double T, double Tc, double dt_input, double f_max_input, int N_f_input)
 {
   number_of_atoms = N;
   temperature = T;
   temperature_coupling = Tc;
   dt = dt_input;
-  seed = seed_input;
   N_f = N_f_input;
   nfreq2 = 2 * N_f;
 
@@ -156,7 +155,7 @@ void Ensemble_QTB::init_qtb_common(
 
   curand_states.resize(number_of_atoms);
   initialize_curand_states<<<(number_of_atoms - 1) / 128 + 1, 128>>>(
-    curand_states.data(), number_of_atoms, seed);
+    curand_states.data(), number_of_atoms, rand());
   GPU_CHECK_KERNEL
 
   gpu_initialize_qtb_history<<<(number_of_atoms - 1) / 128 + 1, 128>>>(
@@ -171,11 +170,11 @@ void Ensemble_QTB::init_qtb_common(
 
 // NVT-QTB constructor
 Ensemble_QTB::Ensemble_QTB(
-  int t, int N, double T, double Tc, double dt_input, double f_max, int N_f, int seed)
+  int t, int N, double T, double Tc, double dt_input, double f_max, int N_f)
 {
   type = t;
   num_target_pressure_components = 0;
-  init_qtb_common(N, T, Tc, dt_input, f_max, N_f, seed);
+  init_qtb_common(N, T, Tc, dt_input, f_max, N_f);
 }
 
 Ensemble_QTB::~Ensemble_QTB(void)

src/integrate/ensemble_qtb.cuh

@@ -28,7 +28,7 @@ class Ensemble_QTB : public Ensemble
 {
 public:
   // NVT-QTB constructor
-  Ensemble_QTB(int t, int N, double T, double Tc, double dt, double f_max, int N_f, int seed);
+  Ensemble_QTB(int t, int N, double T, double Tc, double dt, double f_max, int N_f);
 
   ~Ensemble_QTB(void);
 
@@ -48,7 +48,6 @@ public:
 
 private:
   int number_of_atoms;
-  int seed;
   int N_f;
   int nfreq2;
   int alpha;
@@ -68,7 +67,7 @@ private:
   GPU_Vector<double> fran;
   GPU_Vector<gpurandState> curand_states;
 
-  void init_qtb_common(int N, double T, double Tc, double dt_input, double f_max_input, int N_f_input, int seed_input);
+  void init_qtb_common(int N, double T, double Tc, double dt_input, double f_max_input, int N_f_input);
   void update_time_filter(const double target_temperature);
   void refresh_colored_random_force();
   void apply_qtb_half_step();

src/integrate/integrate.cu

@@ -108,8 +108,7 @@ void Integrate::initialize(
         temperature_coupling,
         time_step,
         qtb_f_max,
-        qtb_n_f,
-        qtb_seed));
+        qtb_n_f));
       break;
     case 11: // NPT-Berendsen
       ensemble.reset(new Ensemble_BER(
@@ -362,7 +361,6 @@ void Integrate::parse_ensemble(
 {
   qtb_f_max = 200.0;
   qtb_n_f = 100;
-  qtb_seed = 880302;
 
   // 1. Determine the integration method
   if (strcmp(param[1], "nve") == 0) {
@@ -544,13 +542,6 @@ void Integrate::parse_ensemble(
         if (qtb_n_f <= 0) {
           PRINT_INPUT_ERROR("N_f should > 0.");
         }
-      } else if (strcmp(param[i], "seed") == 0) {
-        if (!is_valid_int(param[i + 1], &qtb_seed)) {
-          PRINT_INPUT_ERROR("seed should be an integer.");
-        }
-        if (qtb_seed <= 0) {
-          PRINT_INPUT_ERROR("seed should > 0.");
-        }
       } else {
         PRINT_INPUT_ERROR("Unknown nvt_qtb optional keyword.");
       }
@@ -871,7 +862,6 @@ void Integrate::parse_ensemble(
       printf("    tau_T is %g time_step.\n", temperature_coupling);
       printf("    f_max is %g ps^-1.\n", qtb_f_max);
       printf("    N_f is %d.\n", qtb_n_f);
-      printf("    seed is %d.\n", qtb_seed);
       break;
     case 11:
       if (temperature_coupling <= 100000) {

src/integrate/integrate.cuh

@@ -87,7 +87,6 @@ public:
   double temperature_coupling;
   double qtb_f_max = 200.0; // in ps^-1
   int qtb_n_f = 100;
-  int qtb_seed = 880302;
   double tau_p;
   double elastic_modulus[6];
   double pressure_coupling[6];