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Flipped force sign in polar_real, made sure that multipole_real is true for precompute() to be invoked, ubdirect2b() is segfault and needs work

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Trung Nguyen
2022-07-04 01:38:22 -05:00
parent f4900d131a
commit 5dab809522
2 changed files with 9 additions and 9 deletions
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12
lib/gpu/lal_amoeba.cu
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@ -1609,12 +1609,12 @@ __kernel void k_amoeba_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

6
src/GPU/pair_amoeba_gpu.cpp
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@ -104,9 +104,9 @@ PairAmoebaGPU::PairAmoebaGPU(LAMMPS *lmp) : PairAmoeba(lmp), gpu_mode(GPU_FORCE)
gpu_hal_ready = false; // true for AMOEBA when ready
gpu_repulsion_ready = false; // always false for AMOEBA
gpu_dispersion_real_ready = false; // always false for AMOEBA
gpu_multipole_real_ready = false;
gpu_udirect2b_ready = false;
gpu_umutual2b_ready = false;
gpu_multipole_real_ready = true; // need to be true for precompute()
gpu_udirect2b_ready = false; // NEED work
gpu_umutual2b_ready = true;
gpu_polar_real_ready = true;
GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);