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fix failing unit tests with OpenCL

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This commit is contained in:
Axel Kohlmeyer
2023-02-06 18:40:59 -05:00
parent b501d4226a
commit acf7f9184d
2 changed files with 12 additions and 12 deletions
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8
lib/gpu/lal_beck.cu
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@ -88,7 +88,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
numtyp alphaij = beck1[mtype].y;
numtyp betaij = beck1[mtype].z;
numtyp term1 = aaij*aaij + rsq;
numtyp term2 = pow(term1,(numtyp)-5.0);
numtyp term2 = (numtyp)1.0/(term1*term1*term1*term1*term1); // ucl_powr(term1,(numtyp)-5.0);
numtyp term3 = (numtyp)21.672 + (numtyp)30.0*aaij*aaij + (numtyp)6.0*rsq;
numtyp term4 = alphaij + r5*betaij;
numtyp term5 = alphaij + (numtyp)6.0*r5*betaij;
@ -102,7 +102,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
f.z+=delz*force;
if (EVFLAG && eflag) {
numtyp term6 = pow(term1,(numtyp)-3);
numtyp term6 = (numtyp)1.0/(term1*term1*term1); //ucl_powr(term1,(numtyp)-3);
numtyp term1inv = ucl_recip(term1);
numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
@ -193,7 +193,7 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
numtyp alphaij = beck1[mtype].y;
numtyp betaij = beck1[mtype].z;
numtyp term1 = aaij*aaij + rsq;
numtyp term2 = pow(term1,(numtyp)-5.0);
numtyp term2 = (numtyp)1.0/(term1*term1*term1*term1*term1); //ucl_powr(term1,(numtyp)-5.0);
numtyp term3 = (numtyp)21.672 + (numtyp)30.0*aaij*aaij + (numtyp)6.0*rsq;
numtyp term4 = alphaij + r5*betaij;
numtyp term5 = alphaij + (numtyp)6.0*r5*betaij;
@ -207,7 +207,7 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
f.z+=delz*force;
if (EVFLAG && eflag) {
numtyp term6 = pow(term1,(numtyp)-3);
numtyp term6 = (numtyp)1.0/(term1*term1*term1); //ucl_powr(term1,(numtyp)-3);
numtyp term1inv = ucl_recip(term1);
numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);

16
lib/gpu/lal_colloid.cu
View File

@ -123,10 +123,10 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
K[6] = K[2]-r;
K[7] = ucl_recip(K[3]*K[4]);
K[8] = ucl_recip(K[5]*K[6]);
g[0] = ucl_powr(K[3],(numtyp)-7.0);
g[1] = -ucl_powr(-K[4],(numtyp)-7.0);
g[2] = ucl_powr(K[5],(numtyp)-7.0);
g[3] = -ucl_powr(-K[6],(numtyp)-7.0);
g[0] = (numtyp)1.0/(K[3]*K[3]*K[3]*K[3]*K[3]*K[3]*K[3]); // ucl_powr(K[3],(numtyp)-7.0);
g[1] = (numtyp)1.0/(K[4]*K[4]*K[4]*K[4]*K[4]*K[4]*K[4]); //-ucl_powr(-K[4],(numtyp)-7.0);
g[2] = (numtyp)1.0/(K[5]*K[5]*K[5]*K[5]*K[5]*K[5]*K[5]); // ucl_powr(K[5],(numtyp)-7.0);
g[3] = (numtyp)1.0/(K[6]*K[6]*K[6]*K[6]*K[6]*K[6]*K[6]); //-ucl_powr(-K[6],(numtyp)-7.0);
h[0] = ((K[3]+(numtyp)5.0*K[1])*K[3]+(numtyp)30.0*K[0])*g[0];
h[1] = ((K[4]+(numtyp)5.0*K[1])*K[4]+(numtyp)30.0*K[0])*g[1];
h[2] = ((K[5]+(numtyp)5.0*K[2])*K[5]-(numtyp)30.0*K[0])*g[2];
@ -290,10 +290,10 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
K[6] = K[2]-r;
K[7] = ucl_recip(K[3]*K[4]);
K[8] = ucl_recip(K[5]*K[6]);
g[0] = ucl_powr(K[3],(numtyp)-7.0);
g[1] = -ucl_powr(-K[4],(numtyp)-7.0);
g[2] = ucl_powr(K[5],(numtyp)-7.0);
g[3] = -ucl_powr(-K[6],(numtyp)-7.0);
g[0] = (numtyp)1.0/(K[3]*K[3]*K[3]*K[3]*K[3]*K[3]*K[3]); // ucl_powr(K[3],(numtyp)-7.0);
g[1] = (numtyp)1.0/(K[4]*K[4]*K[4]*K[4]*K[4]*K[4]*K[4]); //-ucl_powr(-K[4],(numtyp)-7.0);
g[2] = (numtyp)1.0/(K[5]*K[5]*K[5]*K[5]*K[5]*K[5]*K[5]); // ucl_powr(K[5],(numtyp)-7.0);
g[3] = (numtyp)1.0/(K[6]*K[6]*K[6]*K[6]*K[6]*K[6]*K[6]); //-ucl_powr(-K[6],(numtyp)-7.0);
h[0] = ((K[3]+(numtyp)5.0*K[1])*K[3]+(numtyp)30.0*K[0])*g[0];
h[1] = ((K[4]+(numtyp)5.0*K[1])*K[4]+(numtyp)30.0*K[0])*g[1];
h[2] = ((K[5]+(numtyp)5.0*K[2])*K[5]-(numtyp)30.0*K[0])*g[2];