moebiusband/MD-Bench
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Add option to check if cj is local before applying reaction force

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti 2022-04-04 21:52:40 +02:00
parent fdbeed4368
commit e48b3fb653
4 changed files with 20 additions and 1 deletions
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4
Makefile
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@ -51,6 +51,10 @@ ifeq ($(strip $(USE_REFERENCE_VERSION)),true)
DEFINES += -DUSE_REFERENCE_VERSION DEFINES += -DUSE_REFERENCE_VERSION
endif endif
ifeq ($(strip $(HALF_NEIGHBOR_LISTS_CHECK_CJ)),true)
DEFINES += -DHALF_NEIGHBOR_LISTS_CHECK_CJ
endif
ifeq ($(strip $(DEBUG)),true) ifeq ($(strip $(DEBUG)),true)
DEFINES += -DDEBUG DEFINES += -DDEBUG
endif endif

2
config.mk
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@ -29,6 +29,8 @@ COMPUTE_STATS ?= true
USE_REFERENCE_VERSION ?= false USE_REFERENCE_VERSION ?= false
# Enable XTC output # Enable XTC output
XTC_OUTPUT ?= false XTC_OUTPUT ?= false
# Check if cj is local when decreasing reaction force
HALF_NEIGHBOR_LISTS_CHECK_CJ ?= false
#Feature options #Feature options
OPTIONS = -DALIGNMENT=64 OPTIONS = -DALIGNMENT=64

1
data/argon_1000/mdbench_params.conf
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@ -9,4 +9,3 @@ v_out_freq 5
cutforce 0.9 cutforce 0.9
reneigh_every 100 reneigh_every 100
nstat 125000 nstat 125000
half_neigh 0

14
gromacs/force_lj.c
View File

@ -263,8 +263,14 @@ double computeForceLJ_2xnn_half(Parameter *param, Atom *atom, Neighbor *neighbor
fiy2 = simd_add(fiy2, ty2); fiy2 = simd_add(fiy2, ty2);
fiz2 = simd_add(fiz2, tz2); fiz2 = simd_add(fiz2, tz2);
#ifdef HALF_NEIGHBOR_LISTS_CHECK_CJ
if(cj < CJ1_FROM_CI(atom->Nlocal)) {
simd_h_decr3(cj_f, tx0 + tx2, ty0 + ty2, tz0 + tz2); simd_h_decr3(cj_f, tx0 + tx2, ty0 + ty2, tz0 + tz2);
} }
#else
simd_h_decr3(cj_f, tx0 + tx2, ty0 + ty2, tz0 + tz2);
#endif
}
simd_h_dual_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix2); simd_h_dual_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix2);
simd_h_dual_incr_reduced_sum(&ci_f[CL_Y_OFFSET], fiy0, fiy2); simd_h_dual_incr_reduced_sum(&ci_f[CL_Y_OFFSET], fiy0, fiy2);
@ -576,10 +582,18 @@ double computeForceLJ_4xn_half(Parameter *param, Atom *atom, Neighbor *neighbor,
fiy3 = simd_add(fiy3, ty3); fiy3 = simd_add(fiy3, ty3);
fiz3 = simd_add(fiz3, tz3); fiz3 = simd_add(fiz3, tz3);
#ifdef HALF_NEIGHBOR_LISTS_CHECK_CJ
if(cj < CJ1_FROM_CI(atom->Nlocal)) {
simd_store(&cj_f[CL_X_OFFSET], simd_load(&cj_f[CL_X_OFFSET]) - (tx0 + tx1 + tx2 + tx3)); simd_store(&cj_f[CL_X_OFFSET], simd_load(&cj_f[CL_X_OFFSET]) - (tx0 + tx1 + tx2 + tx3));
simd_store(&cj_f[CL_Y_OFFSET], simd_load(&cj_f[CL_Y_OFFSET]) - (ty0 + ty1 + ty2 + ty3)); simd_store(&cj_f[CL_Y_OFFSET], simd_load(&cj_f[CL_Y_OFFSET]) - (ty0 + ty1 + ty2 + ty3));
simd_store(&cj_f[CL_Z_OFFSET], simd_load(&cj_f[CL_Z_OFFSET]) - (tz0 + tz1 + tz2 + tz3)); simd_store(&cj_f[CL_Z_OFFSET], simd_load(&cj_f[CL_Z_OFFSET]) - (tz0 + tz1 + tz2 + tz3));
} }
#else
simd_store(&cj_f[CL_X_OFFSET], simd_load(&cj_f[CL_X_OFFSET]) - (tx0 + tx1 + tx2 + tx3));
simd_store(&cj_f[CL_Y_OFFSET], simd_load(&cj_f[CL_Y_OFFSET]) - (ty0 + ty1 + ty2 + ty3));
simd_store(&cj_f[CL_Z_OFFSET], simd_load(&cj_f[CL_Z_OFFSET]) - (tz0 + tz1 + tz2 + tz3));
#endif
}
simd_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix1, fix2, fix3); simd_incr_reduced_sum(&ci_f[CL_X_OFFSET], fix0, fix1, fix2, fix3);
simd_incr_reduced_sum(&ci_f[CL_Y_OFFSET], fiy0, fiy1, fiy2, fiy3); simd_incr_reduced_sum(&ci_f[CL_Y_OFFSET], fiy0, fiy1, fiy2, fiy3);