Skip to content

GitLab

"...opencl/tests/TestOpenCLVariableVerletIntegrator.cpp" did not exist on "3adfe31fdae97eae7f928fa78e826b86f6939445"
Unverified Commit 75104c41 authored by Andy Simmonett's avatar Andy Simmonett
Browse files

Remove file accidentally included in previous commit

parent 98f73120
Hide whitespace changes
Inline Side-by-side
Showing with 0 additions and 128 deletions
platforms/opencl/src/kernels/diffcucl.txt deleted 100644 → 0
View file @ 98f73120
2c2
< * Perform the first step of Verlet integration.
---
> * Perform the first step of verlet integration.
5,11c5,10
< extern "C" __global__ void integrateVerletPart1(int numAtoms, int paddedNumAtoms, const mixed2* __restrict__ dt, const real4* __restrict__ posq,
< const real4* __restrict__ posqCorrection, mixed4* __restrict__ velm, const long long* __restrict__ force, mixed4* __restrict__ posDelta) {
< const mixed2 stepSize = dt[0];
< const mixed dtPos = stepSize.y;
< const mixed dtVel = 0.5f*(stepSize.x+stepSize.y);
< const mixed scale = dtVel/(mixed) 0x100000000;
< for (int index = blockIdx.x*blockDim.x+threadIdx.x; index < numAtoms; index += blockDim.x*gridDim.x) {
---
> __kernel void integrateVerletPart1(int numAtoms, __global const mixed2* restrict dt, __global const real4* restrict posq, __global const real4* restrict posqCorrection, __global mixed4* restrict velm, __global const real4* restrict force, __global mixed4* restrict posDelta) {
> mixed2 stepSize = dt[0];
> mixed dtPos = stepSize.y;
> mixed dtVel = 0.5f*(stepSize.x+stepSize.y);
> int index = get_global_id(0);
> while (index < numAtoms) {
17c16
< mixed4 pos = make_mixed4(pos1.x+(mixed)pos2.x, pos1.y+(mixed)pos2.y, pos1.z+(mixed)pos2.z, pos1.w);
---
> mixed4 pos = (mixed4) (pos1.x+(mixed)pos2.x, pos1.y+(mixed)pos2.y, pos1.z+(mixed)pos2.z, pos1.w);
21,26c20,23
< velocity.x += scale*force[index]*velocity.w;
< velocity.y += scale*force[index+paddedNumAtoms]*velocity.w;
< velocity.z += scale*force[index+paddedNumAtoms*2]*velocity.w;
< pos.x = velocity.x*dtPos;
< pos.y = velocity.y*dtPos;
< pos.z = velocity.z*dtPos;
---
> velocity.x += force[index].x*dtVel*velocity.w;
> velocity.y += force[index].y*dtVel*velocity.w;
> velocity.z += force[index].z*dtVel*velocity.w;
> pos.xyz = velocity.xyz*dtPos;
29a27
> index += get_global_size(0);
34c32
< * Perform the second step of Verlet integration.
---
> * Perform the second step of verlet integration.
37,38c35
< extern "C" __global__ void integrateVerletPart2(int numAtoms, mixed2* __restrict__ dt, real4* __restrict__ posq,
< real4* __restrict__ posqCorrection, mixed4* __restrict__ velm, const mixed4* __restrict__ posDelta) {
---
> __kernel void integrateVerletPart2(int numAtoms, __global mixed2* restrict dt, __global real4* restrict posq, __global real4* restrict posqCorrection, __global mixed4* restrict velm, __global const mixed4* restrict posDelta) {
40c37
< #if __CUDA_ARCH__ >= 130
---
> #ifdef SUPPORTS_DOUBLE_PRECISION
46,47c43
< int index = blockIdx.x*blockDim.x+threadIdx.x;
< if (index == 0)
---
> if (get_global_id(0) == 0)
49c45,47
< for (; index < numAtoms; index += blockDim.x*gridDim.x) {
---
> barrier(CLK_LOCAL_MEM_FENCE);
> int index = get_global_id(0);
> while (index < numAtoms) {
55c53
< mixed4 pos = make_mixed4(pos1.x+(mixed)pos2.x, pos1.y+(mixed)pos2.y, pos1.z+(mixed)pos2.z, pos1.w);
---
> mixed4 pos = (mixed4) (pos1.x+(mixed)pos2.x, pos1.y+(mixed)pos2.y, pos1.z+(mixed)pos2.z, pos1.w);
60,64c58,60
< pos.x += delta.x;
< pos.y += delta.y;
< pos.z += delta.z;
< #if __CUDA_ARCH__ >= 130
< velocity = make_mixed4((mixed) (delta.x*oneOverDt), (mixed) (delta.y*oneOverDt), (mixed) (delta.z*oneOverDt), velocity.w);
---
> pos.xyz += delta.xyz;
> #ifdef SUPPORTS_DOUBLE_PRECISION
> velocity.xyz = convert_mixed4(convert_double4(delta)*oneOverDt).xyz;
66c62
< velocity = make_mixed4((mixed) (delta.x*oneOverDt+delta.x*correction), (mixed) (delta.y*oneOverDt+delta.y*correction), (mixed) (delta.z*oneOverDt+delta.z*correction), velocity.w);
---
> velocity.xyz = delta.xyz*oneOverDt + delta.xyz*correction;
69,70c65,66
< posq[index] = make_real4((real) pos.x, (real) pos.y, (real) pos.z, (real) pos.w);
< posqCorrection[index] = make_real4(pos.x-(real) pos.x, pos.y-(real) pos.y, pos.z-(real) pos.z, 0);
---
> posq[index] = convert_real4(pos);
> posqCorrection[index] = (real4) (pos.x-(real) pos.x, pos.y-(real) pos.y, pos.z-(real) pos.z, 0);
75a72
> index += get_global_size(0);
83c80
< extern "C" __global__ void selectVerletStepSize(int numAtoms, int paddedNumAtoms, mixed maxStepSize, mixed errorTol, mixed2* __restrict__ dt, const mixed4* __restrict__ velm, const long long* __restrict__ force) {
---
> __kernel void selectVerletStepSize(int numAtoms, mixed maxStepSize, mixed errorTol, __global mixed2* restrict dt, __global const mixed4* restrict velm, __global const real4* restrict force, __local mixed* restrict error) {
86,90c83,86
< extern __shared__ mixed error[];
< mixed err = 0.0f;
< const mixed scale = RECIP((mixed) 0x100000000);
< for (int index = threadIdx.x; index < numAtoms; index += blockDim.x*gridDim.x) {
< mixed3 f = make_mixed3(scale*force[index], scale*force[index+paddedNumAtoms], scale*force[index+paddedNumAtoms*2]);
---
> mixed err = 0;
> int index = get_local_id(0);
> while (index < numAtoms) {
> real4 f = force[index];
92a89
> index += get_global_size(0);
94,95c91,92
< error[threadIdx.x] = err;
< __syncthreads();
---
> error[get_local_id(0)] = err;
> barrier(CLK_LOCAL_MEM_FENCE);
99,102c96,99
< for (unsigned int offset = 1; offset < blockDim.x; offset *= 2) {
< if (threadIdx.x+offset < blockDim.x && (threadIdx.x&(2*offset-1)) == 0)
< error[threadIdx.x] += error[threadIdx.x+offset];
< __syncthreads();
---
> for (unsigned int offset = 1; offset < get_local_size(0); offset *= 2) {
> if (get_local_id(0)+offset < get_local_size(0) && (get_local_id(0)&(2*offset-1)) == 0)
> error[get_local_id(0)] += error[get_local_id(0)+offset];
> barrier(CLK_LOCAL_MEM_FENCE);
104,106c101,103
< if (threadIdx.x == 0) {
< mixed totalError = SQRT(error[0]/(numAtoms*3));
< mixed newStepSize = SQRT(errorTol/totalError);
---
> if (get_local_id(0) == 0) {
> mixed totalError = sqrt(error[0]/(numAtoms*3));
> mixed newStepSize = sqrt(errorTol/totalError);
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment