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fixed scaler only #727

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merged 1 commit into from
Sep 12, 2024
Merged

fixed scaler only #727

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4 changes: 0 additions & 4 deletions src/main_nep/dataset.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -436,7 +436,6 @@ std::vector<float> Dataset::get_rmse_force(Parameters& para, const bool use_weig
return rmse_array;
}

#ifndef USE_FIXED_SCALER
static __global__ void
gpu_get_energy_shift(int* g_Na, int* g_Na_sum, float* g_pe, float* g_pe_ref, float* g_energy_shift)
{
Expand Down Expand Up @@ -472,7 +471,6 @@ gpu_get_energy_shift(int* g_Na, int* g_Na_sum, float* g_pe, float* g_pe_ref, flo
g_energy_shift[bid] = diff;
}
}
#endif

static __global__ void gpu_sum_pe_error(
float energy_shift, int* g_Na, int* g_Na_sum, float* g_pe, float* g_pe_ref, float* error_gpu)
Expand Down Expand Up @@ -523,7 +521,6 @@ std::vector<float> Dataset::get_rmse_energy(
const int block_size = 256;
int mem = sizeof(float) * Nc;

#ifndef USE_FIXED_SCALER
if (do_shift) {
gpu_get_energy_shift<<<Nc, block_size, sizeof(float) * block_size>>>(
Na.data(), Na_sum.data(), energy.data(), energy_ref_gpu.data(), error_gpu.data());
Expand All @@ -533,7 +530,6 @@ std::vector<float> Dataset::get_rmse_energy(
}
energy_shift_per_structure /= Nc;
}
#endif

gpu_sum_pe_error<<<Nc, block_size, sizeof(float) * block_size>>>(
energy_shift_per_structure,
Expand Down
2 changes: 0 additions & 2 deletions src/main_nep/fitness.cu
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Expand Up @@ -378,12 +378,10 @@ void Fitness::report_error(
float rmse_force_train = rmse_force_train_array.back();
float rmse_virial_train = rmse_virial_train_array.back();

#ifndef USE_FIXED_SCALER
// correct the last bias parameter in the NN
if (para.train_mode == 0 || para.train_mode == 3) {
elite[para.number_of_variables_ann - 1] += energy_shift_per_structure;
}
#endif

float rmse_energy_test = 0.0f;
float rmse_force_test = 0.0f;
Expand Down
4 changes: 0 additions & 4 deletions src/main_nep/snes.cu
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Expand Up @@ -106,10 +106,6 @@ void SNES::initialize_mu_and_sigma(Parameters& para)
}
fclose(fid_restart);
}
#ifdef USE_FIXED_SCALER
mu[para.number_of_variables_ann - 1] = 0.0f;
sigma[para.number_of_variables_ann - 1] = 0.0f;
#endif
cudaSetDevice(0); // normally use GPU-0
gpu_mu.copy_from_host(mu.data());
gpu_sigma.copy_from_host(sigma.data());
Expand Down
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