AmoebaCudaKernels.cpp

/* -------------------------------------------------------------------------- *
 *                               OpenMMAmoeba                                 *
 * -------------------------------------------------------------------------- *
 * 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) 2008-2021 Stanford University and the Authors.      *
 * Authors: Peter Eastman, Mark Friedrichs                                    *
 * 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/>.      *
 * -------------------------------------------------------------------------- */

#ifdef WIN32
  #define _USE_MATH_DEFINES // Needed to get M_PI
#endif
#include "AmoebaCudaKernels.h"
#include "CudaAmoebaKernelSources.h"
#include "openmm/common/ContextSelector.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/AmoebaGeneralizedKirkwoodForceImpl.h"
#include "openmm/internal/AmoebaMultipoleForceImpl.h"
#include "openmm/internal/AmoebaWcaDispersionForceImpl.h"
#include "openmm/internal/AmoebaTorsionTorsionForceImpl.h"
#include "openmm/internal/AmoebaVdwForceImpl.h"
#include "openmm/internal/NonbondedForceImpl.h"
#include "CudaBondedUtilities.h"
#include "CudaFFT3D.h"
#include "CudaForceInfo.h"
#include "CudaKernelSources.h"
#include "SimTKOpenMMRealType.h"
#include "jama_lu.h"

#include <algorithm>
#include <cmath>
#ifdef _MSC_VER
#include <windows.h>
#endif

using namespace OpenMM;
using namespace std;

#define CHECK_RESULT(result, prefix) \
    if (result != CUDA_SUCCESS) { \
        std::stringstream m; \
        m<<prefix<<": "<<cu.getErrorString(result)<<" ("<<result<<")"<<" at "<<__FILE__<<":"<<__LINE__; \
        throw OpenMMException(m.str());\
    }

static void setPeriodicBoxArgs(ComputeContext& cc, ComputeKernel kernel, int index) {
    Vec3 a, b, c;
    cc.getPeriodicBoxVectors(a, b, c);
    if (cc.getUseDoublePrecision()) {
        kernel->setArg(index++, mm_double4(a[0], b[1], c[2], 0.0));
        kernel->setArg(index++, mm_double4(1.0/a[0], 1.0/b[1], 1.0/c[2], 0.0));
        kernel->setArg(index++, mm_double4(a[0], a[1], a[2], 0.0));
        kernel->setArg(index++, mm_double4(b[0], b[1], b[2], 0.0));
        kernel->setArg(index, mm_double4(c[0], c[1], c[2], 0.0));
    }
    else {
        kernel->setArg(index++, mm_float4((float) a[0], (float) b[1], (float) c[2], 0.0f));
        kernel->setArg(index++, mm_float4(1.0f/(float) a[0], 1.0f/(float) b[1], 1.0f/(float) c[2], 0.0f));
        kernel->setArg(index++, mm_float4((float) a[0], (float) a[1], (float) a[2], 0.0f));
        kernel->setArg(index++, mm_float4((float) b[0], (float) b[1], (float) b[2], 0.0f));
        kernel->setArg(index, mm_float4((float) c[0], (float) c[1], (float) c[2], 0.0f));
    }
}

/* -------------------------------------------------------------------------- *
 *                             AmoebaMultipole                                *
 * -------------------------------------------------------------------------- */

CudaCalcAmoebaMultipoleForceKernel::~CudaCalcAmoebaMultipoleForceKernel() {
    ContextSelector selector(cc);
    if (hasInitializedFFT)
        cufftDestroy(fft);
}

void CudaCalcAmoebaMultipoleForceKernel::initialize(const System& system, const AmoebaMultipoleForce& force) {
    CommonCalcAmoebaMultipoleForceKernel::initialize(system, force);
    if (usePME) {
        ContextSelector selector(cc);
        cufftResult result = cufftPlan3d(&fft, gridSizeX, gridSizeY, gridSizeZ, cc.getUseDoublePrecision() ? CUFFT_Z2Z : CUFFT_C2C);
        if (result != CUFFT_SUCCESS)
            throw OpenMMException("Error initializing FFT: "+cc.intToString(result));
        hasInitializedFFT = true;
    }
}

void CudaCalcAmoebaMultipoleForceKernel::computeFFT(bool forward) {
    CudaArray& grid1 = dynamic_cast<CudaContext&>(cc).unwrap(pmeGrid1);
    CudaArray& grid2 = dynamic_cast<CudaContext&>(cc).unwrap(pmeGrid2);
    if (forward) {
        if (cc.getUseDoublePrecision())
            cufftExecZ2Z(fft, (double2*) grid1.getDevicePointer(), (double2*) grid2.getDevicePointer(), CUFFT_FORWARD);
        else
            cufftExecC2C(fft, (float2*) grid1.getDevicePointer(), (float2*) grid2.getDevicePointer(), CUFFT_FORWARD);
    }
    else {
        if (cc.getUseDoublePrecision())
            cufftExecZ2Z(fft, (double2*) grid2.getDevicePointer(), (double2*) grid1.getDevicePointer(), CUFFT_INVERSE);
        else
            cufftExecC2C(fft, (float2*) grid2.getDevicePointer(), (float2*) grid1.getDevicePointer(), CUFFT_INVERSE);
    }
}

/* -------------------------------------------------------------------------- *
 *                           HippoNonbondedForce                              *
 * -------------------------------------------------------------------------- */

CudaCalcHippoNonbondedForceKernel::~CudaCalcHippoNonbondedForceKernel() {
    ContextSelector selector(cc);
    if (sort != NULL)
        delete sort;
    if (hasInitializedFFT) {
        cufftDestroy(fftForward);
        cufftDestroy(fftBackward);
        cufftDestroy(dfftForward);
        cufftDestroy(dfftBackward);
    }
}

void CudaCalcHippoNonbondedForceKernel::initialize(const System& system, const HippoNonbondedForce& force) {
    CommonCalcHippoNonbondedForceKernel::initialize(system, force);
    if (usePME) {
        ContextSelector selector(cc);
        CudaContext& cu = dynamic_cast<CudaContext&>(cc);
        sort = new CudaSort(cu, new SortTrait(), cc.getNumAtoms());
        cufftResult result = cufftPlan3d(&fftForward, gridSizeX, gridSizeY, gridSizeZ, cc.getUseDoublePrecision() ? CUFFT_D2Z : CUFFT_R2C);
        if (result != CUFFT_SUCCESS)
            throw OpenMMException("Error initializing FFT: "+cc.intToString(result));
        result = cufftPlan3d(&fftBackward, gridSizeX, gridSizeY, gridSizeZ, cc.getUseDoublePrecision() ? CUFFT_Z2D : CUFFT_C2R);
        if (result != CUFFT_SUCCESS)
            throw OpenMMException("Error initializing FFT: "+cc.intToString(result));
        result = cufftPlan3d(&dfftForward, dispersionGridSizeX, dispersionGridSizeY, dispersionGridSizeZ, cc.getUseDoublePrecision() ? CUFFT_D2Z : CUFFT_R2C);
        if (result != CUFFT_SUCCESS)
            throw OpenMMException("Error initializing FFT: "+cc.intToString(result));
        result = cufftPlan3d(&dfftBackward, dispersionGridSizeX, dispersionGridSizeY, dispersionGridSizeZ, cc.getUseDoublePrecision() ? CUFFT_Z2D : CUFFT_C2R);
        if (result != CUFFT_SUCCESS)
            throw OpenMMException("Error initializing FFT: "+cc.intToString(result));
        hasInitializedFFT = true;
    }
}

void CudaCalcHippoNonbondedForceKernel::computeFFT(bool forward, bool dispersion) {
    CudaArray& grid1 = dynamic_cast<CudaContext&>(cc).unwrap(pmeGrid1);
    CudaArray& grid2 = dynamic_cast<CudaContext&>(cc).unwrap(pmeGrid2);
    if (forward) {
        cufftHandle fft = dispersion ? dfftForward : fftForward;
        if (cc.getUseDoublePrecision())
            cufftExecD2Z(fft, (double*) grid1.getDevicePointer(), (double2*) grid2.getDevicePointer());
        else
            cufftExecR2C(fft, (float*) grid1.getDevicePointer(), (float2*) grid2.getDevicePointer());
    }
    else {
        cufftHandle fft = dispersion ? dfftBackward : fftBackward;
        if (cc.getUseDoublePrecision())
            cufftExecZ2D(fft, (double2*) grid2.getDevicePointer(), (double*) grid1.getDevicePointer());
        else
            cufftExecC2R(fft, (float2*) grid2.getDevicePointer(), (float*) grid1.getDevicePointer());
    }
}

void CudaCalcHippoNonbondedForceKernel::sortGridIndex() {
    sort->sort(dynamic_cast<CudaContext&>(cc).unwrap(pmeAtomGridIndex));
}