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fix bug of error compilation when using float precision #257

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Merged
amcadmus merged 2 commits into from
Sep 14, 2020
Merged

fix bug of error compilation when using float precision #257

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b00e29d
Merge pull request #24 from deepmodeling/master
denghuilu Sep 14, 2020
143afce
fix bug of error compilation when using float precision
Sep 14, 2020
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41 changes: 20 additions & 21 deletions source/op/cuda/descrpt_se_a.cu
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Original file line number Diff line number Diff line change
Expand Up @@ -24,8 +24,6 @@ limitations under the License.
typedef float VALUETYPE;
#endif

typedef double compute_t;

typedef unsigned long long int_64;

#define cudaErrcheck(res) { cudaAssert((res), __FILE__, __LINE__); }
Expand Down Expand Up @@ -77,19 +75,20 @@ __device__ inline T dev_dot(T * arr1, T * arr2) {
return arr1[0] * arr2[0] + arr1[1] * arr2[1] + arr1[2] * arr2[2];
}

__device__ inline void spline5_switch(compute_t & vv,
compute_t & dd,
compute_t & xx,
const compute_t & rmin,
const compute_t & rmax)
template<typename FPTYPE>
__device__ inline void spline5_switch(FPTYPE & vv,
FPTYPE & dd,
FPTYPE & xx,
const float & rmin,
const float & rmax)
{
if (xx < rmin) {
dd = 0;
vv = 1;
}
else if (xx < rmax) {
compute_t uu = (xx - rmin) / (rmax - rmin) ;
compute_t du = 1. / (rmax - rmin) ;
FPTYPE uu = (xx - rmin) / (rmax - rmin) ;
FPTYPE du = 1. / (rmax - rmin) ;
vv = uu*uu*uu * (-6 * uu*uu + 15 * uu - 10) + 1;
dd = ( 3 * uu*uu * (-6 * uu*uu + 15 * uu - 10) + uu*uu*uu * (-12 * uu + 15) ) * du;
}
Expand Down Expand Up @@ -133,12 +132,12 @@ __global__ void format_nlist_fill_a_se_a(const VALUETYPE * coord,

int_64 * key_in = key + idx * MAGIC_NUMBER;

compute_t diff[3];
VALUETYPE diff[3];
const int & j_idx = nei_idx[idy];
for (int dd = 0; dd < 3; dd++) {
diff[dd] = coord[j_idx * 3 + dd] - coord[idx * 3 + dd];
}
compute_t rr = sqrt(dev_dot(diff, diff));
VALUETYPE rr = sqrt(dev_dot(diff, diff));
if (rr <= rcut) {
key_in[idy] = type[j_idx] * 1E15+ (int_64)(rr * 1.0E13) / 100000 * 100000 + j_idx;
}
Expand Down Expand Up @@ -192,8 +191,8 @@ __global__ void compute_descriptor_se_a (VALUETYPE* descript,
int* nlist,
const int nlist_size,
const VALUETYPE* coord,
const VALUETYPE rmin,
const VALUETYPE rmax,
const float rmin,
const float rmax,
const int sec_a_size)
{
// <<<nloc, sec_a.back()>>>
Expand All @@ -214,14 +213,14 @@ __global__ void compute_descriptor_se_a (VALUETYPE* descript,
for (int kk = 0; kk < 3; kk++) {
row_rij[idy * 3 + kk] = coord[j_idx * 3 + kk] - coord[idx * 3 + kk];
}
const compute_t * rr = &row_rij[idy * 3 + 0];
compute_t nr2 = dev_dot(rr, rr);
compute_t inr = 1./sqrt(nr2);
compute_t nr = nr2 * inr;
compute_t inr2 = inr * inr;
compute_t inr4 = inr2 * inr2;
compute_t inr3 = inr4 * nr;
compute_t sw, dsw;
const VALUETYPE * rr = &row_rij[idy * 3 + 0];
VALUETYPE nr2 = dev_dot(rr, rr);
VALUETYPE inr = 1./sqrt(nr2);
VALUETYPE nr = nr2 * inr;
VALUETYPE inr2 = inr * inr;
VALUETYPE inr4 = inr2 * inr2;
VALUETYPE inr3 = inr4 * nr;
VALUETYPE sw, dsw;
spline5_switch(sw, dsw, nr, rmin, rmax);
row_descript[idx_value + 0] = (1./nr) ;//* sw;
row_descript[idx_value + 1] = (rr[0] / nr2) ;//* sw;
Expand Down