Deleted the old CUDA platform

platforms/cuda-old/src/kernels/kApplyConstraints.cu

-/* -------------------------------------------------------------------------- *
- *                                   OpenMM                                   *
- * -------------------------------------------------------------------------- *
- * This is part of the OpenMM molecular simulation toolkit originating from   *
- * Simbios, the NIH National Center for Physics-Based Simulation of           *
- * Biological Structures at Stanford, funded under the NIH Roadmap for        *
- * Medical Research, grant U54 GM072970. See https://simtk.org.               *
- *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
- * Authors: Peter Eastman                                                     *
- * Contributors:                                                              *
- *                                                                            *
- * This program is free software: you can redistribute it and/or modify       *
- * it under the terms of the GNU Lesser General Public License as published   *
- * by the Free Software Foundation, either version 3 of the License, or       *
- * (at your option) any later version.                                        *
- *                                                                            *
- * This program is distributed in the hope that it will be useful,            *
- * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
- * GNU Lesser General Public License for more details.                        *
- *                                                                            *
- * You should have received a copy of the GNU Lesser General Public License   *
- * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
- * -------------------------------------------------------------------------- */
-
-#include <stdio.h>
-#include <cuda.h>
-#include <vector_functions.h>
-#include <cstdlib>
-#include <string>
-#include <iostream>
-//#include <fstream>
-using namespace std;
-
-#include "gputypes.h"
-#include "cudaKernels.h"
-
-__global__ void kPrepareConstraints_kernel(int numAtoms, float4* oldPos, float4* posq, float4* posqP) {
-    for (int index = threadIdx.x+blockIdx.x*blockDim.x; index < numAtoms; index += blockDim.x*gridDim.x) {
-        float4 pos = posq[index];
-        oldPos[index] = pos;
-        posqP[index] = make_float4(0.0f, 0.0f, 0.0f, pos.w);
-    }
-}
-
-__global__ void kFinishConstraints_kernel(int numAtoms, float4* posq, float4* posqP) {
-    for (int index = threadIdx.x+blockIdx.x*blockDim.x; index < numAtoms; index += blockDim.x*gridDim.x) {
-        float4 pos = posq[index];
-        float4 delta = posqP[index];
-        posq[index] = make_float4(pos.x+delta.x, pos.y+delta.y, pos.z+delta.z, pos.w);
-    }
-}
-
-void kApplyConstraints(gpuContext gpu)
-{
-    kPrepareConstraints_kernel<<<gpu->sim.blocks, gpu->sim.update_threads_per_block>>>(gpu->natoms, gpu->sim.pOldPosq, gpu->sim.pPosq, gpu->sim.pPosqP);
-    LAUNCHERROR("kPrepareConstraints");
-    kApplyShake(gpu);
-    kApplySettle(gpu);
-    kApplyCCMA(gpu);
-    kFinishConstraints_kernel<<<gpu->sim.blocks, gpu->sim.update_threads_per_block>>>(gpu->natoms, gpu->sim.pPosq, gpu->sim.pPosqP);
-    LAUNCHERROR("kFinishConstraints");
-}
-

platforms/cuda-old/src/kernels/kBrownianUpdate.cu

-/* -------------------------------------------------------------------------- *
- *                                   OpenMM                                   *
- * -------------------------------------------------------------------------- *
- * This is part of the OpenMM molecular simulation toolkit originating from   *
- * Simbios, the NIH National Center for Physics-Based Simulation of           *
- * Biological Structures at Stanford, funded under the NIH Roadmap for        *
- * Medical Research, grant U54 GM072970. See https://simtk.org.               *
- *                                                                            *
- * Portions copyright (c) 2009 Stanford University and the Authors.           *
- * Authors: Scott Le Grand, Peter Eastman                                     *
- * Contributors:                                                              *
- *                                                                            *
- * This program is free software: you can redistribute it and/or modify       *
- * it under the terms of the GNU Lesser General Public License as published   *
- * by the Free Software Foundation, either version 3 of the License, or       *
- * (at your option) any later version.                                        *
- *                                                                            *
- * This program is distributed in the hope that it will be useful,            *
- * but WITHOUT ANY WARRANTY; without even the implied warranty of             *
- * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              *
- * GNU Lesser General Public License for more details.                        *
- *                                                                            *
- * You should have received a copy of the GNU Lesser General Public License   *
- * along with this program.  If not, see <http://www.gnu.org/licenses/>.      *
- * -------------------------------------------------------------------------- */
-
-#include <stdio.h>
-#include <cuda.h>
-#include <vector_functions.h>
-#include <cstdlib>
-#include <string>
-#include <iostream>
-//#include <fstream>
-using namespace std;
-
-#include "gputypes.h"
-
-static __constant__ cudaGmxSimulation cSim;
-
-void SetBrownianUpdateSim(gpuContext gpu)
-{
-    cudaError_t status;
-    status = cudaMemcpyToSymbol(cSim, &gpu->sim, sizeof(cudaGmxSimulation));     
-    RTERROR(status, "cudaMemcpyToSymbol: SetSim copy to cSim failed");
-}
-
-void GetBrownianUpdateSim(gpuContext gpu)
-{
-    cudaError_t status;
-    status = cudaMemcpyFromSymbol(&gpu->sim, cSim, sizeof(cudaGmxSimulation));     
-    RTERROR(status, "cudaMemcpyFromSymbol: SetSim copy from cSim failed");
-}
-
-__global__ 
-#if (__CUDA_ARCH__ >= 200)
-__launch_bounds__(GF1XX_UPDATE_THREADS_PER_BLOCK, 1)
-#elif (__CUDA_ARCH__ >= 120)
-__launch_bounds__(GT2XX_UPDATE_THREADS_PER_BLOCK, 1)
-#else
-__launch_bounds__(G8X_UPDATE_THREADS_PER_BLOCK, 1)
-#endif
-void kBrownianUpdatePart1_kernel()
-{
-    unsigned int pos    = threadIdx.x + blockIdx.x * blockDim.x;
-    unsigned int rpos   = cSim.pRandomPosition[blockIdx.x];
-    __syncthreads();
-    
-    while (pos < cSim.atoms)
-    {
-        float4 random4a         = cSim.pRandom4[rpos + pos];
-        float4 apos             = cSim.pPosq[pos];
-        float4 force            = cSim.pForce4[pos];
-        float invMass           = cSim.pVelm4[pos].w;
-        float forceScale        = cSim.tauDeltaT*invMass;
-        float noiseScale        = cSim.noiseAmplitude*sqrtf(invMass);
-
-        cSim.pOldPosq[pos]      = apos;
-        apos.x                  = force.x*forceScale + noiseScale*random4a.x;
-        apos.y                  = force.y*forceScale + noiseScale*random4a.y;
-        apos.z                  = force.z*forceScale + noiseScale*random4a.z;
-        cSim.pPosqP[pos]        = apos;
-        pos                    += blockDim.x * gridDim.x;
-    }
-}
-
-void kBrownianUpdatePart1(gpuContext gpu)
-{
-//    printf("kBrownianUpdatePart1\n");
-    kBrownianUpdatePart1_kernel<<<gpu->sim.blocks, gpu->sim.update_threads_per_block>>>();
-    LAUNCHERROR("kBrownianUpdatePart1");
-}
-
-__global__ 
-#if (__CUDA_ARCH__ >= 200)
-__launch_bounds__(GF1XX_UPDATE_THREADS_PER_BLOCK, 1)
-#elif (__CUDA_ARCH__ >= 120)
-__launch_bounds__(GT2XX_UPDATE_THREADS_PER_BLOCK, 1)
-#else
-__launch_bounds__(G8X_UPDATE_THREADS_PER_BLOCK, 1)
-#endif
-void kBrownianUpdatePart2_kernel()
-{
-    unsigned int pos            = threadIdx.x + blockIdx.x * blockDim.x;
-    unsigned int rpos           = cSim.pRandomPosition[blockIdx.x];
-    __syncthreads();
-    
-    while (pos < cSim.atoms)
-    {
-        float4 velocity         = cSim.pVelm4[pos];
-        float4 apos             = cSim.pPosq[pos];
-        float4 xPrime           = cSim.pPosqP[pos];
-
-        velocity.x              = cSim.oneOverDeltaT*(xPrime.x);
-        velocity.y              = cSim.oneOverDeltaT*(xPrime.y);
-        velocity.z              = cSim.oneOverDeltaT*(xPrime.z);
-
-        xPrime.x               += apos.x;
-        xPrime.y               += apos.y;
-        xPrime.z               += apos.z;
-
-        cSim.pPosq[pos]         = xPrime;
-        cSim.pVelm4[pos]        = velocity;
-         
-        pos                    += blockDim.x * gridDim.x;    
-    }
-
-    // Update random position pointer
-    if (threadIdx.x == 0)
-    {
-        rpos                   += cSim.paddedNumberOfAtoms;
-        if (rpos > cSim.randoms)
-            rpos               -= cSim.randoms;
-        cSim.pRandomPosition[blockIdx.x] = rpos;
-    }
-}
-
-extern void kGenerateRandoms(gpuContext gpu);
-void kBrownianUpdatePart2(gpuContext gpu)
-{
-//    printf("kBrownianUpdatePart2\n");
-    kBrownianUpdatePart2_kernel<<<gpu->sim.blocks, gpu->sim.update_threads_per_block>>>();
-    LAUNCHERROR("kBrownianUpdatePart2");
-    
-    // Update randoms if necessary
-    gpu->iterations++;
-    if (gpu->iterations == gpu->sim.randomIterations)
-    {
-        kGenerateRandoms(gpu);
-        gpu->iterations = 0;
-    }
-}
-