Commit e4e15157 authored by Trung Nguyen's avatar Trung Nguyen
Browse files

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

parent 558d2eb8

lib/gpu/lal_beck.cu

+2 −2
Original line number Diff line number Diff line
@@ -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;

lib/gpu/lal_gauss.cu

+4 −4
Original line number Diff line number Diff line
@@ -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;

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