From dea7623fc3cce6951a647eac6c9a55782cfde46c Mon Sep 17 00:00:00 2001 From: Jinzhe Zeng Date: Wed, 30 Jun 2021 16:27:33 -0400 Subject: [PATCH] fill rij with zero fix #765. --- source/lib/src/cuda/prod_env_mat.cu | 2 ++ source/lib/src/rocm/prod_env_mat.hip.cu | 2 ++ 2 files changed, 4 insertions(+) diff --git a/source/lib/src/cuda/prod_env_mat.cu b/source/lib/src/cuda/prod_env_mat.cu index 1ec317b685..ccea65d448 100644 --- a/source/lib/src/cuda/prod_env_mat.cu +++ b/source/lib/src/cuda/prod_env_mat.cu @@ -502,6 +502,7 @@ void prod_env_mat_a_gpu_cuda( const int ndescrpt = nnei * 4; cudaErrcheck(cudaMemset(em, 0.0, sizeof(FPTYPE) * nloc * ndescrpt)); cudaErrcheck(cudaMemset(em_deriv, 0.0, sizeof(FPTYPE) * nloc * ndescrpt * 3)); + cudaErrcheck(cudaMemset(rij, 0., sizeof(FPTYPE) * nloc * nnei * 3)); format_nbor_list_gpu_cuda( nlist, @@ -538,6 +539,7 @@ void prod_env_mat_r_gpu_cuda( const int ndescrpt = nnei * 1; cudaErrcheck(cudaMemset(em, 0.0, sizeof(FPTYPE) * nloc * ndescrpt)); cudaErrcheck(cudaMemset(em_deriv, 0.0, sizeof(FPTYPE) * nloc * ndescrpt * 3)); + cudaErrcheck(cudaMemset(rij, 0., sizeof(FPTYPE) * nloc * nnei * 3)); format_nbor_list_gpu_cuda( nlist, diff --git a/source/lib/src/rocm/prod_env_mat.hip.cu b/source/lib/src/rocm/prod_env_mat.hip.cu index 61635aaf83..3d1e66c006 100644 --- a/source/lib/src/rocm/prod_env_mat.hip.cu +++ b/source/lib/src/rocm/prod_env_mat.hip.cu @@ -504,6 +504,7 @@ void prod_env_mat_a_gpu_rocm( const int ndescrpt = nnei * 4; hipErrcheck(hipMemset(em, 0.0, sizeof(FPTYPE) * nloc * ndescrpt)); hipErrcheck(hipMemset(em_deriv, 0.0, sizeof(FPTYPE) * nloc * ndescrpt * 3)); + hipErrcheck(hipMemset(rij, 0., sizeof(FPTYPE) * nloc * nnei * 3)); format_nbor_list_gpu_rocm( nlist, @@ -540,6 +541,7 @@ void prod_env_mat_r_gpu_rocm( const int ndescrpt = nnei * 1; hipErrcheck(hipMemset(em, 0.0, sizeof(FPTYPE) * nloc * ndescrpt)); hipErrcheck(hipMemset(em_deriv, 0.0, sizeof(FPTYPE) * nloc * ndescrpt * 3)); + hipErrcheck(hipMemset(rij, 0., sizeof(FPTYPE) * nloc * nnei * 3)); format_nbor_list_gpu_rocm( nlist,