From 9f032ba7dc0ae83049d021d566a805d5f76e808b Mon Sep 17 00:00:00 2001
From: Incardona Pietro <incardon@mpi-cbg.de>
Date: Mon, 6 Dec 2021 21:57:02 +0100
Subject: [PATCH] Fixing blitx and algoim configure options
---
configure | 8 ++++++++
example/Performance/miniBUDE/main.cu | 12 +++++++-----
2 files changed, 15 insertions(+), 5 deletions(-)
diff --git a/configure b/configure
index 84e4db012..71ff09bff 100755
--- a/configure
+++ b/configure
@@ -109,6 +109,8 @@ with_parmetis
enable_se_class1
enable_se_class2
enable_se_class3
+with_blitz
+with_algoim
with_alpaka
with_action_on_error
with_boost
@@ -510,6 +512,12 @@ do
vcdevel)
conf_options="$conf_options -DVc_ROOT=$ac_optarg"
;;
+ blitz)
+ conf_options="$conf_options -DBLITZ_ROOT=$ac_optarg"
+ ;;
+ algoim)
+ conf_options="$conf_options -DALGOIM_ROOT=$ac_optarg"
+ ;;
alpaka)
conf_options="$conf_options -DALPAKA_ROOT=$ac_optarg"
;;
diff --git a/example/Performance/miniBUDE/main.cu b/example/Performance/miniBUDE/main.cu
index 408f5c554..cebbeabc4 100644
--- a/example/Performance/miniBUDE/main.cu
+++ b/example/Performance/miniBUDE/main.cu
@@ -282,7 +282,7 @@ __global__ void fasten_main(const int natlig,
const float l_hphb = l_params.hphb * (phphb_gtz && lhphb_ltz ? -ONE : ONE);
const float distdslv = (phphb_ltz ? (lhphb_ltz ? NPNPDIST : NPPDIST) : (lhphb_ltz ? NPPDIST : -FLT_MAX) );
- const float r_distdslv = (distdslv == -FLT_MAX)?0.0f:(1.0f/distdslv);
+ float r_distdslv = 1.0f/distdslv;
const float chrg_init = l_params.elsc * p_params.elsc;
const float dslv_init = p_hphb + l_hphb;
@@ -294,7 +294,7 @@ __global__ void fasten_main(const int natlig,
const float x = lpos_x[i] - p_atom.x;
const float y = lpos_y[i] - p_atom.y;
const float z = lpos_z[i] - p_atom.z;
- const float distij = sqrt(x*x + y*y + z*z);
+ const float distij = sqrtf(x*x + y*y + z*z);
// Calculate the sum of the sphere radii
const float distbb = distij - radij;
@@ -336,9 +336,6 @@ __global__ void fasten_main(const int natlig,
void runCUDA(OpenFPM & _openfpm)
{
- printf("\nRunning CUDA\n");
-
-
_openfpm.d_protein.hostToDevice<pos,ind>();
_openfpm.d_ligand.hostToDevice<pos,ind>();
_openfpm.d_forcefield.hostToDevice<hbtype,radius,hphb,elsc>();
@@ -604,9 +601,14 @@ void loadParameters(int argc, char *argv[], OpenFPM & _openfpm)
fclose(file);
}
+#include <fenv.h>
+#include <xmmintrin.h>
+#include <pmmintrin.h>
int main(int argc, char *argv[])
{
+ _MM_SET_FLUSH_ZERO_MODE(_MM_FLUSH_ZERO_ON);
+ _MM_SET_DENORMALS_ZERO_MODE(_MM_DENORMALS_ZERO_ON);
init_wrappers();
OpenFPM _openfpm;
--
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