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silence compiler warnings

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This commit is contained in:
Axel Kohlmeyer
2023-01-17 03:31:59 -05:00
parent 28fbc2631b
commit b59ee8d16c
2 changed files with 41 additions and 90 deletions
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59
src/GPU/pair_amoeba_gpu.cpp
View File

@ -234,7 +234,7 @@ void PairAmoebaGPU::multipole_real()
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
int *ilist, *numneigh;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
@ -249,15 +249,15 @@ void PairAmoebaGPU::multipole_real()
}
inum = atom->nlocal;
firstneigh = amoeba_gpu_precompute(neighbor->ago, inum, nall, atom->x,
atom->type, amtype, amgroup, rpole,
nullptr, nullptr, nullptr,
sublo, subhi, atom->tag,
atom->nspecial, atom->special,
atom->nspecial15, atom->special15,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success, atom->q, domain->boxlo, domain->prd);
amoeba_gpu_precompute(neighbor->ago, inum, nall, atom->x,
atom->type, amtype, amgroup, rpole,
nullptr, nullptr, nullptr,
sublo, subhi, atom->tag,
atom->nspecial, atom->special,
atom->nspecial15, atom->special15,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success, atom->q, domain->boxlo, domain->prd);
if (!success)
error->one(FLERR,"Insufficient memory on accelerator");
@ -303,7 +303,7 @@ void PairAmoebaGPU::multipole_real()
void PairAmoebaGPU::induce()
{
bool done;
int i,j,m,ii,itype;
int i,j,m,itype;
int iter,maxiter;
double polmin;
double eps,epsold;
@ -313,9 +313,6 @@ void PairAmoebaGPU::induce()
double sum,sump,term;
double reduce[4],allreduce[4];
int debug = 1;
// set cutoffs, taper coeffs, and PME params
// create qfac here, free at end of polar()
@ -702,11 +699,9 @@ void PairAmoebaGPU::udirect2b(double **field, double **fieldp)
return;
}
int eflag=1, vflag=1;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
int inum;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
sublo[1] = domain->sublo[1];
@ -786,19 +781,19 @@ void PairAmoebaGPU::udirect2b(double **field, double **fieldp)
void PairAmoebaGPU::udirect2b_cpu()
{
int i,j,k,m,n,ii,jj,kk,kkk,jextra,ndip,itype,jtype,igroup,jgroup;
int i,j,m,n,ii,jj,jextra,ndip,itype,jtype,igroup,jgroup;
double xr,yr,zr,r,r2;
double rr1,rr2,rr3,rr5;
double bfac,exp2a;
double ralpha,aefac;
double aesq2,aesq2n;
double pdi,pti,ddi;
double pdi,pti;
double pgamma;
double damp,expdamp;
double scale3,scale5;
double scale7,scalek;
double scalek;
double bn[4],bcn[3];
double factor_dscale,factor_pscale,factor_uscale,factor_wscale;
double factor_uscale;
int inum,jnum;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -839,7 +834,6 @@ void PairAmoebaGPU::udirect2b_cpu()
pdi = pdamp[itype];
pti = thole[itype];
ddi = dirdamp[itype];
// evaluate all sites within the cutoff distance
@ -856,15 +850,8 @@ void PairAmoebaGPU::udirect2b_cpu()
jtype = amtype[j];
jgroup = amgroup[j];
factor_wscale = special_polar_wscale[sbmask15(jextra)];
if (igroup == jgroup) {
factor_pscale = special_polar_piscale[sbmask15(jextra)];
factor_dscale = polar_dscale;
factor_uscale = polar_uscale;
} else {
factor_pscale = special_polar_pscale[sbmask15(jextra)];
factor_dscale = factor_uscale = 1.0;
}
if (igroup == jgroup) factor_uscale = polar_uscale;
else factor_uscale = 1.0;
r = sqrt(r2);
rr1 = 1.0 / r;
@ -1251,10 +1238,6 @@ void PairAmoebaGPU::umutual2b(double **field, double **fieldp)
return;
}
int eflag=1, vflag=1;
int nall = atom->nlocal + atom->nghost;
int inum;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
@ -1266,7 +1249,6 @@ void PairAmoebaGPU::umutual2b(double **field, double **fieldp)
} else {
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
// select the correct cutoff (off2) for the term
@ -1291,8 +1273,6 @@ void PairAmoebaGPU::polar_real()
int eflag=1, vflag=1;
double **f = atom->f;
int nall = atom->nlocal + atom->nghost;
int inum;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
@ -1305,7 +1285,6 @@ void PairAmoebaGPU::polar_real()
} else {
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
// select the correct cutoff and aewald for the term

72
src/GPU/pair_hippo_gpu.cpp
View File

@ -255,7 +255,7 @@ void PairHippoGPU::repulsion()
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
int *ilist, *numneigh;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
@ -270,15 +270,15 @@ void PairHippoGPU::repulsion()
}
inum = atom->nlocal;
firstneigh = hippo_gpu_precompute(neighbor->ago, inum, nall, atom->x,
atom->type, amtype, amgroup, rpole,
nullptr, nullptr, nullptr,
sublo, subhi, atom->tag,
atom->nspecial, atom->special,
atom->nspecial15, atom->special15,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success, atom->q, domain->boxlo, domain->prd);
hippo_gpu_precompute(neighbor->ago, inum, nall, atom->x,
atom->type, amtype, amgroup, rpole,
nullptr, nullptr, nullptr,
sublo, subhi, atom->tag,
atom->nspecial, atom->special,
atom->nspecial15, atom->special15,
eflag, vflag, eflag_atom, vflag_atom,
host_start, &ilist, &numneigh, cpu_time,
success, atom->q, domain->boxlo, domain->prd);
// select the correct cutoff for the term
@ -321,13 +321,8 @@ void PairHippoGPU::dispersion_real()
return;
}
int eflag=1, vflag=1;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
int *ilist, *numneigh, **firstneigh;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
sublo[1] = domain->sublo[1];
@ -338,7 +333,6 @@ void PairHippoGPU::dispersion_real()
} else {
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
// select the correct cutoff for the term
@ -366,7 +360,7 @@ void PairHippoGPU::multipole_real()
int inum, host_start;
bool success = true;
int *ilist, *numneigh, **firstneigh;
int *ilist, *numneigh;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
@ -425,7 +419,7 @@ void PairHippoGPU::multipole_real()
void PairHippoGPU::induce()
{
bool done;
int i,j,m,ii,itype;
int i,j,m,itype;
int iter,maxiter;
double polmin;
double eps,epsold;
@ -435,8 +429,6 @@ void PairHippoGPU::induce()
double sum,sump,term;
double reduce[4],allreduce[4];
int debug = 1;
// set cutoffs, taper coeffs, and PME params
// create qfac here, free at end of polar()
@ -823,11 +815,9 @@ void PairHippoGPU::udirect2b(double **field, double **fieldp)
return;
}
int eflag=1, vflag=1;
int nall = atom->nlocal + atom->nghost;
int inum, host_start;
int inum;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
sublo[1] = domain->sublo[1];
@ -887,19 +877,18 @@ void PairHippoGPU::udirect2b(double **field, double **fieldp)
void PairHippoGPU::udirect2b_cpu()
{
int i,j,k,m,n,ii,jj,kk,kkk,jextra,ndip,itype,jtype,igroup,jgroup;
int i,j,m,n,ii,jj,jextra,ndip,itype,jtype,igroup,jgroup;
double xr,yr,zr,r,r2;
double rr1,rr2,rr3,rr5;
double bfac,exp2a;
double ralpha,aefac;
double aesq2,aesq2n;
double pdi,pti,ddi;
double pdi,pti;
double pgamma;
double damp,expdamp;
double scale3,scale5;
double scale7,scalek;
double scale3,scale5,scalek;
double bn[4],bcn[3];
double factor_dscale,factor_pscale,factor_uscale,factor_wscale;
double factor_uscale;
int inum,jnum;
int *ilist,*jlist,*numneigh,**firstneigh;
@ -940,7 +929,6 @@ void PairHippoGPU::udirect2b_cpu()
pdi = pdamp[itype];
pti = thole[itype];
ddi = dirdamp[itype];
// evaluate all sites within the cutoff distance
@ -957,15 +945,8 @@ void PairHippoGPU::udirect2b_cpu()
jtype = amtype[j];
jgroup = amgroup[j];
factor_wscale = special_polar_wscale[sbmask15(jextra)];
if (igroup == jgroup) {
factor_pscale = special_polar_piscale[sbmask15(jextra)];
factor_dscale = polar_dscale;
factor_uscale = polar_uscale;
} else {
factor_pscale = special_polar_pscale[sbmask15(jextra)];
factor_dscale = factor_uscale = 1.0;
}
if (igroup == jgroup) factor_uscale = polar_uscale;
else factor_uscale = 1.0;
r = sqrt(r2);
rr1 = 1.0 / r;
@ -1033,7 +1014,6 @@ void PairHippoGPU::udirect2b_cpu()
void PairHippoGPU::ufield0c(double **field, double **fieldp)
{
int i,j;
double term;
double time0,time1,time2;
@ -1309,10 +1289,6 @@ void PairHippoGPU::umutual2b(double **field, double **fieldp)
return;
}
int eflag=1, vflag=1;
int nall = atom->nlocal + atom->nghost;
int inum;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
@ -1324,7 +1300,6 @@ void PairHippoGPU::umutual2b(double **field, double **fieldp)
} else {
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
// select the correct cutoff (off2) for the term
@ -1350,10 +1325,8 @@ void PairHippoGPU::polar_real()
int eflag=1, vflag=1;
double **f = atom->f;
int nall = atom->nlocal + atom->nghost;
int inum;
double sublo[3],subhi[3];
if (domain->triclinic == 0) {
sublo[0] = domain->sublo[0];
sublo[1] = domain->sublo[1];
@ -1364,7 +1337,6 @@ void PairHippoGPU::polar_real()
} else {
domain->bbox(domain->sublo_lamda,domain->subhi_lamda,sublo,subhi);
}
inum = atom->nlocal;
// select the correct cutoff and aewald for the term