From 7ff16733998d527f5a24d003bbdf6a80fe64a22a Mon Sep 17 00:00:00 2001 From: Rafael Ravedutti Date: Sun, 9 Apr 2023 01:23:39 +0200 Subject: [PATCH] Update config.mk with SORT_ATOMS Signed-off-by: Rafael Ravedutti --- config.mk | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/config.mk b/config.mk index 27b8a43..f8e1ede 100644 --- a/config.mk +++ b/config.mk @@ -3,7 +3,7 @@ TAG ?= ICC # Instruction set (SSE/AVX/AVX_FMA/AVX2/AVX512) ISA ?= AVX512 # Optimization scheme (lammps/gromacs/clusters_per_bin) -OPT_SCHEME ?= gromacs +OPT_SCHEME ?= lammps # Enable likwid (true or false) ENABLE_LIKWID ?= true # SP or DP @@ -15,6 +15,8 @@ ASM_SYNTAX ?= ATT # Debug DEBUG ?= false +# Sort atoms when reneighboring (true or false) +SORT_ATOMS ?= true # Explicitly store and load atom types (true or false) EXPLICIT_TYPES ?= false # Trace memory addresses for cache simulator (true or false) @@ -36,7 +38,7 @@ USE_REFERENCE_VERSION ?= false # Enable XTC output XTC_OUTPUT ?= false # Check if cj is local when decreasing reaction force -HALF_NEIGHBOR_LISTS_CHECK_CJ ?= false +HALF_NEIGHBOR_LISTS_CHECK_CJ ?= true # Configurations for CUDA # Use CUDA host memory to optimize transfers