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Fixed bug, results are now equal to master branch (but still slow)

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This commit is contained in:
Maximilian Gaul 2021-11-11 21:00:30 +01:00
parent 4105c844c6
commit e2fd1a0476
1 changed files with 7 additions and 3 deletions
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10
src/force.cu
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@ -81,9 +81,9 @@ __global__ void calc_force(
MD_FLOAT sr2 = 1.0 / rsq; MD_FLOAT sr2 = 1.0 / rsq;
MD_FLOAT sr6 = sr2 * sr2 * sr2 * sigma6; MD_FLOAT sr6 = sr2 * sr2 * sr2 * sigma6;
MD_FLOAT force = 48.0 * sr6 * (sr6 - 0.5) * sr2 * epsilon; MD_FLOAT force = 48.0 * sr6 * (sr6 - 0.5) * sr2 * epsilon;
fix[k] = delx * force; fix[k] += delx * force;
fiy[k] = dely * force; fiy[k] += dely * force;
fiz[k] = delz * force; fiz[k] += delz * force;
} }
} }
@ -165,6 +165,10 @@ double computeForce(
checkError( "c_fiy malloc", cudaMalloc((void**)&c_fiy, sizeof(MD_FLOAT) * numneighs) ); checkError( "c_fiy malloc", cudaMalloc((void**)&c_fiy, sizeof(MD_FLOAT) * numneighs) );
checkError( "c_fiz malloc", cudaMalloc((void**)&c_fiz, sizeof(MD_FLOAT) * numneighs) ); checkError( "c_fiz malloc", cudaMalloc((void**)&c_fiz, sizeof(MD_FLOAT) * numneighs) );
checkError( "c_fix memset", cudaMemset(c_fix, 0, sizeof(MD_FLOAT) * numneighs) );
checkError( "c_fiy memset", cudaMemset(c_fiy, 0, sizeof(MD_FLOAT) * numneighs) );
checkError( "c_fiz memset", cudaMemset(c_fiz, 0, sizeof(MD_FLOAT) * numneighs) );
// launch cuda kernel // launch cuda kernel
calc_force <<< num_blocks, num_threads_per_block >>> (c_atom, xtmp, ytmp, ztmp, c_fix, c_fiy, c_fiz, cutforcesq, sigma6, epsilon, i, numneighs, c_neighs); calc_force <<< num_blocks, num_threads_per_block >>> (c_atom, xtmp, ytmp, ztmp, c_fix, c_fiy, c_fiz, cutforcesq, sigma6, epsilon, i, numneighs, c_neighs);
checkError( "PeekAtLastError", cudaPeekAtLastError() ); checkError( "PeekAtLastError", cudaPeekAtLastError() );