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Include Likwid Markers. Allow to switch between SP and DP floats.

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This commit is contained in:
Jan Eitzinger
2020-11-05 12:41:44 +01:00
parent b45ab26e03
commit b39957421c
11 changed files with 333 additions and 133 deletions
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42
src/thermo.c
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@@ -27,17 +27,17 @@
#include <thermo.h>
static int *steparr;
static double *tmparr;
static double *engarr;
static double *prsarr;
static double mvv2e;
static MD_FLOAT *tmparr;
static MD_FLOAT *engarr;
static MD_FLOAT *prsarr;
static MD_FLOAT mvv2e;
static int dof_boltz;
static double t_scale;
static double p_scale;
static double e_scale;
static double t_act;
static double p_act;
static double e_act;
static MD_FLOAT t_scale;
static MD_FLOAT p_scale;
static MD_FLOAT e_scale;
static MD_FLOAT t_act;
static MD_FLOAT p_act;
static MD_FLOAT e_act;
static int mstat;
/* exported subroutines */
@@ -46,9 +46,9 @@ void setupThermo(Parameter *param, int natoms)
int maxstat = param->ntimes / param->nstat + 2;
steparr = (int*) malloc(maxstat * sizeof(int));
tmparr = (double*) malloc(maxstat * sizeof(double));
engarr = (double*) malloc(maxstat * sizeof(double));
prsarr = (double*) malloc(maxstat * sizeof(double));
tmparr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
engarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
prsarr = (MD_FLOAT*) malloc(maxstat * sizeof(MD_FLOAT));
mvv2e = 1.0;
dof_boltz = (natoms * 3 - 3);
@@ -61,10 +61,10 @@ void setupThermo(Parameter *param, int natoms)
void computeThermo(int iflag, Parameter *param, Atom *atom)
{
double t = 0.0, p;
double* vx = atom->vx;
double* vy = atom->vy;
double* vz = atom->vz;
MD_FLOAT t = 0.0, p;
MD_FLOAT* vx = atom->vx;
MD_FLOAT* vy = atom->vy;
MD_FLOAT* vz = atom->vz;
for(int i = 0; i < atom->Nlocal; i++) {
t += (vx[i] * vx[i] + vy[i] * vy[i] + vz[i] * vz[i]) * param->mass;
@@ -92,8 +92,8 @@ void computeThermo(int iflag, Parameter *param, Atom *atom)
void adjustThermo(Parameter *param, Atom *atom)
{
/* zero center-of-mass motion */
double vxtot = 0.0; double vytot = 0.0; double vztot = 0.0;
double* vx = atom->vx; double* vy = atom->vy; double* vz = atom->vz;
MD_FLOAT vxtot = 0.0; MD_FLOAT vytot = 0.0; MD_FLOAT vztot = 0.0;
MD_FLOAT* vx = atom->vx; MD_FLOAT* vy = atom->vy; MD_FLOAT* vz = atom->vz;
for(int i = 0; i < atom->Nlocal; i++) {
vxtot += vx[i];
@@ -112,14 +112,14 @@ void adjustThermo(Parameter *param, Atom *atom)
}
t_act = 0;
double t = 0.0;
MD_FLOAT t = 0.0;
for(int i = 0; i < atom->Nlocal; i++) {
t += (vx[i] * vx[i] + vy[i] * vy[i] + vz[i] * vz[i]) * param->mass;
}
t *= t_scale;
double factor = sqrt(param->temp / t);
MD_FLOAT factor = sqrt(param->temp / t);
for(int i = 0; i < atom->Nlocal; i++) {
vx[i] *= factor;