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Fixed bugs in the GPU kernels of pair styles beck/gpu and gauss/gpu involving factor_lj

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This commit is contained in:
Trung Nguyen
2020-08-26 23:41:00 -05:00
parent 558d2eb84f
commit e4e15157f8
2 changed files with 6 additions and 6 deletions
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4
lib/gpu/lal_beck.cu
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@ -103,7 +103,7 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
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);
energy+=factor_lj*e;
energy+=e; //factor_lj*e;
}
if (vflag>0) {
virial[0] += delx*delx*force;
@ -205,7 +205,7 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
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);
energy+=factor_lj*e;
energy+=e; //factor_lj*e;
}
if (vflag>0) {
virial[0] += delx*delx*force;

8
lib/gpu/lal_gauss.cu
View File

@ -81,7 +81,7 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
numtyp r2inv = ucl_recip(rsq);
numtyp r = ucl_sqrt(rsq);
numtyp force = (numtyp)-2.0*gauss1[mtype].x*gauss1[mtype].y*rsq*
ucl_exp(-gauss1[mtype].y*rsq)*r2inv*factor_lj;
ucl_exp(-gauss1[mtype].y*rsq)*r2inv; //*factor_lj;
f.x+=delx*force;
f.y+=dely*force;
@ -90,7 +90,7 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
if (eflag>0) {
numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
gauss1[mtype].w);
energy+=factor_lj*e;
energy+=e; //factor_lj*e;
}
if (vflag>0) {
virial[0] += delx*delx*force;
@ -168,7 +168,7 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
numtyp r2inv = ucl_recip(rsq);
numtyp r = ucl_sqrt(rsq);
numtyp force = (numtyp)-2.0*gauss1[mtype].x*gauss1[mtype].y*rsq*
ucl_exp(-gauss1[mtype].y*rsq)*r2inv*factor_lj;
ucl_exp(-gauss1[mtype].y*rsq)*r2inv; //*factor_lj;
f.x+=delx*force;
f.y+=dely*force;
@ -177,7 +177,7 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
if (eflag>0) {
numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
gauss1[mtype].w);
energy+=factor_lj*e;
energy+=e; //factor_lj*e;
}
if (vflag>0) {
virial[0] += delx*delx*force;