void setup(struct problem *p)
{
int n, zero = 0;
BENCH_ASSERT(can_do(p));
switch (p->rank) {
case 1:
{
n = p->n[0];
if (p->kind == PROBLEM_COMPLEX) {
/*
* example code says that wsave consists of 3 * n
* locations, but the code dumps core for n == 4
*/
WSAVE = bench_malloc((3 * n + 4) * sizeof(bench_real));
if (SINGLE_PRECISION)
CFFT1D(p->in, &n, &zero, WSAVE);
else
ZFFT1D(p->in, &n, &zero, WSAVE);
} else {
WSAVE = bench_malloc((4 * n) * sizeof(bench_real));
if (p->sign == -1) {
if (SINGLE_PRECISION)
SCFFT1D(p->in, &n, &zero, WSAVE);
else
DZFFT1D(p->in, &n, &zero, WSAVE);
} else {
if (SINGLE_PRECISION)
CSFFT1D(p->in, &n, &zero, WSAVE);
else
ZDFFT1D(p->in, &n, &zero, WSAVE);
}
}
break;
}
case 2:
/* nothing to do */
break;
default:
BENCH_ASSERT(0);
}
}
void convert_pimd_force_cent(
CLATOMS_INFO *clatoms_info, CLATOMS_POS *clatoms_pos,
CLATOMS_TRAN *clatoms_tran )
/*==========================================================================*/
{/*begin routine*/
/*======================================================================*/
/* Local variable declarations */
int ip,ipart,iopt,ierr,npp,incl,n,incn,np2,iii;
int np2p1,ip2m1, ip2m2;
int pi_beads = clatoms_info->pi_beads;
int natm_tot = clatoms_info->natm_tot;
int myatm_start = clatoms_info->myatm_start;
int myatm_end = clatoms_info->myatm_end;
int ifound;
int one1,one2,one3,one4,one5,one6;
int nwork;
int lwork1,lwork2;
int init;
double sfact;
double *x_c,*y_c,*z_c,anorm;
int ip_ind,ip_ind1,ip_ind2;
int sign,lda;
/*==========================================================================*/
/* I) Assign local pointers */
np2 = pi_beads/2;
x_c = clatoms_tran->x_trans;
y_c = clatoms_tran->y_trans;
z_c = clatoms_tran->z_trans;
/*==========================================================================*/
/* II) Get mode forces */
if(pi_beads!=1){
for(ipart=myatm_start;ipart<=myatm_end;ipart++){
for(ip=1;ip<=pi_beads;ip++){
ip_ind = 2*ip-1;
x_c[ip_ind] = clatoms_pos[ip].fx[ipart];
y_c[ip_ind] = clatoms_pos[ip].fy[ipart];
z_c[ip_ind] = clatoms_pos[ip].fz[ipart];
}/*endfor*/
for(ip=1;ip<=pi_beads;ip++){
ip_ind = 2*ip;
x_c[ip_ind] = 0.0;
y_c[ip_ind] = 0.0;
z_c[ip_ind] = 0.0;
}/*endfor*/
/* i) transform to normal mode forces */
ifound = 0;
#ifdef HP_VECLIB
ifound = 1;
iopt = -1;
ierr = 0;
npp = pi_beads;
incl = 1;
n = 1;
incn = 1;
ZFFTS(&x_c[1],&npp,&incl,&n,&incn,&iopt,&ierr);
ZFFTS(&y_c[1],&npp,&incl,&n,&incn,&iopt,&ierr);
ZFFTS(&z_c[1],&npp,&incl,&n,&incn,&iopt,&ierr);
anorm = (double)(pi_beads);
for(ip=1;ip<=2*pi_beads;ip++){
x_c[ip] *= anorm;
y_c[ip] *= anorm;
z_c[ip] *= anorm;
}/*endfor*/
#endif
#ifdef SGI_COMPLIB
ifound = 1;
sign = 1;
npp = pi_beads;
n = 1;
incl = 1;
lda = 1;
ZFFT1D(&sign,&npp,&(x_c[1]),&incl,&(clatoms_tran->work[1]));
ZFFT1D(&sign,&npp,&(y_c[1]),&incl,&(clatoms_tran->work[1]));
ZFFT1D(&sign,&npp,&(z_c[1]),&incl,&(clatoms_tran->work[1]));
#endif
#ifdef IBM_ESSL
ifound=1;
init=0;
one1=one2=one3=one4=one5=one6=1;
lwork1=lwork2=clatoms_tran->nwork;
anorm = 1.0;
sign = -1;
DCFT(&init,&(x_c[1]),&one1,&one2,&(x_c[1]),
&one3,&one4,&pi_beads,&one5,&sign,&anorm,&(clatoms_tran->work3[1]),
&lwork1,&(clatoms_tran->work4[1]),&lwork2);
DCFT(&init,&(y_c[1]),&one1,&one2,&(y_c[1]),
&one3,&one4,&pi_beads,&one5,&sign,&anorm,&(clatoms_tran->work3[1]),
&lwork1,&(clatoms_tran->work4[1]),&lwork2);
DCFT(&init,&(z_c[1]),&one1,&one2,&(z_c[1]),
&one3,&one4,&pi_beads,&one5,&sign,&anorm,&(clatoms_tran->work3[1]),
&lwork1,&(clatoms_tran->work4[1]),&lwork2);
#endif
#ifdef C90
ifound = 1;
sign = 1;
npp = pi_beads;
n = 1;
incl = 1;
lda = 1;
CFFT99(&x_c[1],&(clatoms_tran->work[1]),&(clatoms_tran->work2[1]),
&(clatoms_tran->ifax[1]),&incl,&lda,&pi_beads,&n,&sign);
CFFT99(&y_c[1],&(clatoms_tran->work[1]),&(clatoms_tran->work2[1]),
&(clatoms_tran->ifax[1]),&incl,&lda,&pi_beads,&n,&sign);
CFFT99(&z_c[1],&(clatoms_tran->work[1]),&(clatoms_tran->work2[1]),
&(clatoms_tran->ifax[1]),&incl,&lda,&pi_beads,&n,&sign);
#endif
if(ifound==0){
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@\n");
printf("Centroid transformation not implemented on your platform\n");
printf("Contact Technical support: \n");
printf("@@@@@@@@@@@@@@@@@@@@_error_@@@@@@@@@@@@@@@@@@@@\n");
fflush(stdout);
exit(1);
}/*endif*/
/* ii) put the forces in the correct vectors */
clatoms_pos[1].fx[ipart] = x_c[1];
clatoms_pos[1].fy[ipart] = y_c[1];
clatoms_pos[1].fz[ipart] = z_c[1];
clatoms_pos[pi_beads].fx[ipart] = x_c[(pi_beads+1)];
clatoms_pos[pi_beads].fy[ipart] = y_c[(pi_beads+1)];
clatoms_pos[pi_beads].fz[ipart] = z_c[(pi_beads+1)];
for(ip=2;ip<=np2;ip++){
ip_ind2 = 2*ip - 2;
ip_ind1 = 2*ip - 1;
clatoms_pos[ip_ind2].fx[ipart] = x_c[ip_ind1]*2.0;
clatoms_pos[ip_ind2].fy[ipart] = y_c[ip_ind1]*2.0;
clatoms_pos[ip_ind2].fz[ipart] = z_c[ip_ind1]*2.0;
}/*endfor*/
for(ip=2;ip<=np2;ip++){
ip_ind1 = 2*ip - 1;
ip_ind2 = 2*ip;
clatoms_pos[ip_ind1].fx[ipart] = x_c[ip_ind2]*2.0;
clatoms_pos[ip_ind1].fy[ipart] = y_c[ip_ind2]*2.0;
clatoms_pos[ip_ind1].fz[ipart] = z_c[ip_ind2]*2.0;
}/*endfor*/
}/*endfor:ipart*/
}/*endif*/
#ifdef DEBUG
printf("DEBUGGING FORCE TRANSFORM\n");
for(ip=4;ip<=pi_beads;ip+=4){
printf("pos[%d].fx[1]=%g\n",ip,clatoms_pos[ip].fx[myatm_start]);
printf("pos[%d].fy[1]=%g\n",ip,clatoms_pos[ip].fy[myatm_start]);
printf("pos[%d].fz[1]=%g\n",ip,clatoms_pos[ip].fz[myatm_start]);
}/*endfor*/
for(ip=4;ip<=pi_beads;ip+=4){
printf("pos[%d].fx[%d]=%g\n",ip,natm_tot,clatoms_pos[ip].fx[myatm_end]);
printf("pos[%d].fy[%d]=%g\n",ip,natm_tot,clatoms_pos[ip].fy[myatm_end]);
printf("pos[%d].fz[%d]=%g\n",ip,natm_tot,clatoms_pos[ip].fz[myatm_end]);
}/*endfor*/
printf("Enter an integer: ");scanf("%d",&ip);
#endif
/*--------------------------------------------------------------------------*/
}/*end routine*/
void doit(int iter, struct problem *p)
{
int i;
int sign = p->sign;
switch (p->rank) {
case 1:{
int n = p->n[0];
void *wsave = WSAVE;
if (p->kind == PROBLEM_COMPLEX) {
bench_real *pin = p->in;
if (SINGLE_PRECISION) {
for (i = 0; i < iter; ++i) {
CFFT1D(pin, &n, &sign, wsave);
}
} else {
for (i = 0; i < iter; ++i) {
ZFFT1D(pin, &n, &sign, wsave);
}
}
} else {
bench_real *pin = p->in;
if (sign == -1) {
if (SINGLE_PRECISION)
for (i = 0; i < iter; ++i) {
SCFFT1D(pin, &n, &sign, WSAVE);
}
else
for (i = 0; i < iter; ++i) {
DZFFT1D(pin, &n, &sign, WSAVE);
}
} else {
if (SINGLE_PRECISION)
for (i = 0; i < iter; ++i) {
CSFFT1D(pin, &n, &sign, WSAVE);
}
else
for (i = 0; i < iter; ++i) {
ZDFFT1D(pin, &n, &sign, WSAVE);
}
}
}
break;
}
case 2:{
int n = p->n[0];
int m = p->n[1];
bench_real *pin = p->in;
if (p->kind == PROBLEM_COMPLEX) {
if (SINGLE_PRECISION) {
for (i = 0; i < iter; ++i) {
CFFT2D(pin, &m, &n, &sign);
}
} else {
for (i = 0; i < iter; ++i) {
ZFFT2D(pin, &m, &n, &sign);
}
}
} else {
if (sign == -1) {
if (SINGLE_PRECISION)
for (i = 0; i < iter; ++i) {
SCFFT2D(pin, &m, &n);
}
else
for (i = 0; i < iter; ++i) {
DZFFT2D(pin, &m, &n);
}
} else {
if (SINGLE_PRECISION)
for (i = 0; i < iter; ++i) {
CSFFT2D(pin, &m, &n);
} else
for (i = 0; i < iter; ++i) {
ZDFFT2D(pin, &m, &n);
}
}
}
}
}
}
