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Flipped sign of forces and virial terms in the hippo kernels

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This commit is contained in:
Trung Nguyen
2022-07-05 14:37:26 -05:00
parent 8328866611
commit 675c2d38a3
2 changed files with 38 additions and 38 deletions
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3
lib/gpu/lal_amoeba.cu
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@ -1642,8 +1642,7 @@ __kernel void k_amoeba_special15(__global int * dev_nbor,
const __global tagint *restrict tag,
const __global int *restrict nspecial15,
const __global tagint *restrict special15,
const int inum, const int nall,
const int nbor_pitch,
const int inum, const int nall, const int nbor_pitch,
const int t_per_atom) {
int tid, ii, offset, n_stride, i;
atom_info(t_per_atom,ii,tid,offset);

73
lib/gpu/lal_hippo.cu
View File

@ -687,9 +687,9 @@ __kernel void k_hippo_repulsion(const __global numtyp4 *restrict x_,
// increment force-based gradient and torque on atom I
f.x += frcx;
f.y += frcy;
f.z += frcz;
f.x -= frcx;
f.y -= frcy;
f.z -= frcz;
tq.x += ttmix;
tq.y += ttmiy;
tq.z += ttmiz;
@ -703,12 +703,12 @@ __kernel void k_hippo_repulsion(const __global numtyp4 *restrict x_,
numtyp vyz = (numtyp)-0.5 * (zr*frcy+yr*frcz);
numtyp vzz = -zr * frcz;
virial[0] += vxx;
virial[1] += vyy;
virial[2] += vzz;
virial[3] += vxy;
virial[4] += vxz;
virial[5] += vyz;
virial[0] -= vxx;
virial[1] -= vyy;
virial[2] -= vzz;
virial[3] -= vxy;
virial[4] -= vxz;
virial[5] -= vyz;
}
} // nbor
@ -877,9 +877,9 @@ __kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
numtyp dedx = de * xr;
numtyp dedy = de * yr;
numtyp dedz = de * zr;
f.x += dedx;
f.y += dedy;
f.z += dedz;
f.x -= dedx;
f.y -= dedy;
f.z -= dedz;
// increment the internal virial tensor components
@ -890,12 +890,12 @@ __kernel void k_hippo_dispersion(const __global numtyp4 *restrict x_,
numtyp vzy = zr * dedy;
numtyp vzz = zr * dedz;
virial[0] += vxx;
virial[1] += vyy;
virial[2] += vzz;
virial[3] += vyx;
virial[4] += vzx;
virial[5] += vzy;
virial[0] -= vxx;
virial[1] -= vyy;
virial[2] -= vzz;
virial[3] -= vyx;
virial[4] -= vzx;
virial[5] -= vzy;
} // nbor
} // ii<inum
@ -1212,9 +1212,9 @@ __kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
// increment force-based gradient and torque on first site
f.x += frcx;
f.y += frcy;
f.z += frcz;
f.x -= frcx;
f.y -= frcy;
f.z -= frcz;
tq.x += ttmix;
tq.y += ttmiy;
tq.z += ttmiz;
@ -1227,12 +1227,12 @@ __kernel void k_hippo_multipole(const __global numtyp4 *restrict x_,
numtyp vyz = (numtyp)-0.5 * (zr*frcy+yr*frcz);
numtyp vzz = -zr * frcz;
virial[0] += vxx;
virial[1] += vyy;
virial[2] += vzz;
virial[3] += vxy;
virial[4] += vxz;
virial[5] += vyz;
virial[0] -= vxx;
virial[1] -= vyy;
virial[2] -= vzz;
virial[3] -= vxy;
virial[4] -= vxz;
virial[5] -= vyz;
}
} // nbor
@ -2095,9 +2095,9 @@ __kernel void k_hippo_polar(const __global numtyp4 *restrict x_,
frcy = frcy - depy;
frcz = frcz - depz;
f.x -= frcx;
f.y -= frcy;
f.z -= frcz;
f.x += frcx;
f.y += frcy;
f.z += frcz;
if (EVFLAG && vflag) {
numtyp vxx = xr * frcx;
@ -2107,12 +2107,12 @@ __kernel void k_hippo_polar(const __global numtyp4 *restrict x_,
numtyp vyz = (numtyp)0.5 * (zr*frcy+yr*frcz);
numtyp vzz = zr * frcz;
virial[0] += vxx;
virial[1] += vyy;
virial[2] += vzz;
virial[3] += vxy;
virial[4] += vxz;
virial[5] += vyz;
virial[0] -= vxx;
virial[1] -= vyy;
virial[2] -= vzz;
virial[3] -= vxy;
virial[4] -= vxz;
virial[5] -= vyz;
}
} // nbor
@ -2159,6 +2159,7 @@ __kernel void k_hippo_special15(__global int * dev_nbor,
int which = sj >> SBBITS & 3;
int j = sj & NEIGHMASK;
tagint jtag = tag[j];
if (!which) {
int offset=ii;
for (int k=0; k<n15; k++) {