From dfaf502390867b8ee1826ecc431599223ad9e473 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnk@msu.edu>
Date: Fri, 7 Aug 2020 22:15:48 -0400
Subject: [PATCH] PG-PuReMD: small clean-ups to QEq dual solver code.
---
PG-PuReMD/src/cuda/cuda_charges.cu | 23 ++++++++++++-----------
PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu | 2 +-
PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu | 4 ++--
3 files changed, 15 insertions(+), 14 deletions(-)
diff --git a/PG-PuReMD/src/cuda/cuda_charges.cu b/PG-PuReMD/src/cuda/cuda_charges.cu
index 6688eb85..10ab72c6 100644
--- a/PG-PuReMD/src/cuda/cuda_charges.cu
+++ b/PG-PuReMD/src/cuda/cuda_charges.cu
@@ -473,15 +473,11 @@ static void Calculate_Charges_QEq( reax_system const * const system,
rvec2 my_sum, all_sum;
#if defined(DUAL_SOLVER)
int blocks;
- rvec2 *spad_rvec2;
+ rvec2 *spad;
#else
real *spad;
#endif
- check_smalloc( &workspace->host_scratch, &workspace->host_scratch_size,
- sizeof(real) * system->n, TRUE, SAFE_ZONE,
- "Calculate_Charges_QEq::workspace->host_scratch" );
- q = (real *) workspace->host_scratch;
#if defined(DUAL_SOLVER)
blocks = system->n / DEF_BLOCK_SIZE
+ ((system->n % DEF_BLOCK_SIZE == 0) ? 0 : 1);
@@ -489,22 +485,22 @@ static void Calculate_Charges_QEq( reax_system const * const system,
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
sizeof(rvec2) * (blocks + 1),
"Calculate_Charges_QEq::workspace->scratch" );
- spad_rvec2 = (rvec2 *) workspace->scratch;
- cuda_memset( spad_rvec2, 0, sizeof(rvec2) * (blocks + 1),
- "Calculate_Charges_QEq::spad_rvec2" );
+ spad = (rvec2 *) workspace->scratch;
+ cuda_memset( spad, 0, sizeof(rvec2) * (blocks + 1),
+ "Calculate_Charges_QEq::spad" );
/* compute local sums of pseudo-charges in s and t on device */
k_reduction_rvec2 <<< blocks, DEF_BLOCK_SIZE,
sizeof(rvec2) * (DEF_BLOCK_SIZE / 32) >>>
- ( workspace->d_workspace->x, spad_rvec2, system->n );
+ ( workspace->d_workspace->x, spad, system->n );
cudaCheckError( );
k_reduction_rvec2 <<< 1, ((blocks + 31) / 32) * 32,
sizeof(rvec2) * ((blocks + 31) / 32) >>>
- ( spad_rvec2, &spad_rvec2[blocks], blocks );
+ ( spad, &spad[blocks], blocks );
cudaCheckError( );
- copy_host_device( &my_sum, &spad_rvec2[blocks],
+ copy_host_device( &my_sum, &spad[blocks],
sizeof(rvec2), cudaMemcpyDeviceToHost, "Calculate_Charges_QEq::my_sum," );
#else
cuda_check_malloc( &workspace->scratch, &workspace->scratch_size,
@@ -527,6 +523,11 @@ static void Calculate_Charges_QEq( reax_system const * const system,
u = all_sum[0] / all_sum[1];
+ check_smalloc( &workspace->host_scratch, &workspace->host_scratch_size,
+ sizeof(real) * system->n, TRUE, SAFE_ZONE,
+ "Calculate_Charges_QEq::workspace->host_scratch" );
+ q = (real *) workspace->host_scratch;
+
/* derive atomic charges from pseudo-charges
* and set up extrapolation for next time step */
Extrapolate_Charges_QEq_Part2( system, workspace, q, u );
diff --git a/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu b/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
index 2dcd614b..df7c9451 100644
--- a/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
+++ b/PG-PuReMD/src/cuda/cuda_dense_lin_alg.cu
@@ -673,7 +673,7 @@ void Dot_local_rvec2( control_params const * const control,
// Cuda_Reduction_Sum( spad, &spad[k], k );
k_reduction_rvec2 <<< blocks, DEF_BLOCK_SIZE,
- sizeof(rvec2) * DEF_BLOCK_SIZE >>>
+ sizeof(rvec2) * (DEF_BLOCK_SIZE / 32) >>>
( spad, &spad[k], k );
cudaCheckError( );
diff --git a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
index 2964a081..3a6547ff 100644
--- a/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
+++ b/PG-PuReMD/src/cuda/cuda_spar_lin_alg.cu
@@ -113,8 +113,8 @@ CUDA_GLOBAL void k_dual_jacobi_apply( real const * const Hdia_inv, rvec2 const *
return;
}
- x[i][0] = y[i][0] * Hdia_inv[i];
- x[i][1] = y[i][1] * Hdia_inv[i];
+ x[i][0] = Hdia_inv[i] * y[i][0];
+ x[i][1] = Hdia_inv[i] * y[i][1];
}
--
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