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Unverified Commit 3b8df952 authored by Peter Eastman's avatar Peter Eastman Committed by GitHub
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Merge pull request #4632 from ex-rzr/make-hip-standard-platform 

HIP platform
parents 5ce6a85d 28fb2918
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platforms/hip/tests/TestHipMonteCarloAnisotropicBarostat.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestMonteCarloAnisotropicBarostat.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipMonteCarloBarostat.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestMonteCarloBarostat.h"
void runPlatformTests() {
testWater();
}
platforms/hip/tests/TestHipMonteCarloFlexibleBarostat.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2021 Stanford University and the Authors. *
* Portions copyright (c) 2021 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestMonteCarloFlexibleBarostat.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipMultipleForces.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2011-2012 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests a system with multiple forces, to make sure HipBondedUtilities is
* processing them correctly.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "HipPlatform.h"
#include "ReferencePlatform.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/HarmonicBondForce.h"
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/RBTorsionForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "SimTKOpenMMRealType.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
using namespace std;
HipPlatform platform;
const double TOL = 1e-4;
void testForces() {
const int numParticles = 100;
System system;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
HarmonicBondForce* bonds = new HarmonicBondForce();
for (int i = 0; i < numParticles-1; i++)
bonds->addBond(i, i+1, 1.0, 1.5);
system.addForce(bonds);
HarmonicAngleForce* angles = new HarmonicAngleForce();
for (int i = 0; i < numParticles-2; i++)
angles->addAngle(i, i+1, i+2, 2.0, 1.5);
system.addForce(angles);
PeriodicTorsionForce* periodic = new PeriodicTorsionForce();
for (int i = 0; i < numParticles-3; i++)
periodic->addTorsion(i, i+1, i+2, i+3, 2, PI_M/3, 1.1);
system.addForce(periodic);
RBTorsionForce* rb = new RBTorsionForce();
for (int i = 0; i < numParticles-3; i += 3)
rb->addTorsion(i, i+1, i+2, i+3, 1.0, 1.1, 1.2, 0.3, 0.4, 0.5);
system.addForce(rb);
ReferencePlatform ref;
VerletIntegrator integrator1(0.01);
Context context1(system, integrator1, ref);
VerletIntegrator integrator2(0.01);
Context context2(system, integrator2, platform);
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; i++)
positions[i] = Vec3(i, genrand_real2(sfmt), genrand_real2(sfmt));
context1.setPositions(positions);
context2.setPositions(positions);
State state1 = context1.getState(State::Forces | State::Energy);
State state2 = context2.getState(State::Forces | State::Energy);
const vector<Vec3>& forces1 = state1.getForces();
const vector<Vec3>& forces2 = state2.getForces();
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(forces1[i], forces2[i], TOL);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), TOL);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("HipPrecision", string(argv[1]));
testForces();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
platforms/hip/tests/TestHipNonbondedForce.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2008-2021 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestNonbondedForce.h"
#include <hip/hip_runtime.h>
void testParallelComputation(NonbondedForce::NonbondedMethod method) {
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
NonbondedForce* force = new NonbondedForce();
for (int i = 0; i < numParticles; i++)
force->addParticle(i%2-0.5, 0.5, 1.0);
force->setNonbondedMethod(method);
system.addForce(force);
system.setDefaultPeriodicBoxVectors(Vec3(5,0,0), Vec3(0,5,0), Vec3(0,0,5));
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; i++)
positions[i] = Vec3(5*genrand_real2(sfmt), 5*genrand_real2(sfmt), 5*genrand_real2(sfmt));
force->addGlobalParameter("scale", 0.5);
for (int i = 0; i < numParticles; ++i)
for (int j = 0; j < i; ++j) {
Vec3 delta = positions[i]-positions[j];
if (delta.dot(delta) < 0.1) {
force->addException(i, j, 0, 1, 0);
}
else if (delta.dot(delta) < 0.2) {
int index = force->addException(i, j, 0.5, 1, 1.0);
force->addExceptionParameterOffset("scale", index, 0.5, 0.4, 0.3);
}
}
// Create two contexts, one with a single device and one with two devices.
VerletIntegrator integrator1(0.01);
Context context1(system, integrator1, platform);
context1.setPositions(positions);
State state1 = context1.getState(State::Forces | State::Energy);
VerletIntegrator integrator2(0.01);
string deviceIndex = platform.getPropertyValue(context1, HipPlatform::HipDeviceIndex());
map<string, string> props;
props[HipPlatform::HipDeviceIndex()] = deviceIndex+","+deviceIndex;
Context context2(system, integrator2, platform, props);
context2.setPositions(positions);
State state2 = context2.getState(State::Forces | State::Energy);
// See if they agree.
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-5);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);
// Modify some particle parameters and see if they still agree.
for (int i = 0; i < numParticles; i += 5) {
double charge, sigma, epsilon;
force->getParticleParameters(i, charge, sigma, epsilon);
force->setParticleParameters(i, 0.9*charge, sigma, epsilon);
}
force->updateParametersInContext(context1);
force->updateParametersInContext(context2);
state1 = context1.getState(State::Forces | State::Energy);
state2 = context2.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-5);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);
}
void testReordering() {
// Check that reordering of atoms doesn't alter their positions.
const int numParticles = 200;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(2.1, 6, 0), Vec3(-1.5, -0.5, 6));
NonbondedForce *nonbonded = new NonbondedForce();
nonbonded->setNonbondedMethod(NonbondedForce::PME);
system.addForce(nonbonded);
vector<Vec3> positions;
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; i++) {
system.addParticle(1.0);
nonbonded->addParticle(0.0, 0.0, 0.0);
positions.push_back(Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5)*20);
}
VerletIntegrator integrator(0.001);
Context context(system, integrator, platform);
context.setPositions(positions);
integrator.step(1);
State state = context.getState(State::Positions | State::Velocities);
for (int i = 0; i < numParticles; i++) {
ASSERT_EQUAL_VEC(positions[i], state.getPositions()[i], 1e-6);
}
}
void testDeterministicForces() {
// Check that the HipDeterministicForces property works correctly.
const int numParticles = 1000;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(6, 0, 0), Vec3(2.1, 6, 0), Vec3(-1.5, -0.5, 6));
NonbondedForce *nonbonded = new NonbondedForce();
nonbonded->setNonbondedMethod(NonbondedForce::PME);
system.addForce(nonbonded);
vector<Vec3> positions;
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (int i = 0; i < numParticles; i++) {
system.addParticle(1.0);
nonbonded->addParticle(i%2 == 0 ? 1 : -1, 1, 0);
positions.push_back(Vec3(genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5, genrand_real2(sfmt)-0.5)*6);
}
VerletIntegrator integrator(0.001);
map<string, string> properties;
properties[HipPlatform::HipDeterministicForces()] = "true";
Context context(system, integrator, platform, properties);
context.setPositions(positions);
State state1 = context.getState(State::Forces);
State state2 = context.getState(State::Forces);
// All forces should be *exactly* equal.
for (int i = 0; i < numParticles; i++) {
ASSERT_EQUAL(state1.getForces()[i][0], state2.getForces()[i][0]);
ASSERT_EQUAL(state1.getForces()[i][1], state2.getForces()[i][1]);
ASSERT_EQUAL(state1.getForces()[i][2], state2.getForces()[i][2]);
}
}
bool canRunHugeTest() {
// Create a minimal context just to see which device is being used.
System system;
system.addParticle(1.0);
VerletIntegrator integrator(1.0);
Context context(system, integrator, platform);
int deviceIndex = stoi(platform.getPropertyValue(context, HipPlatform::HipDeviceIndex()));
// Find out how much memory the device has.
hipDevice_t device;
hipDeviceGet(&device, deviceIndex);
size_t memory;
hipDeviceTotalMem(&memory, device);
// Only run the huge test if the device has at least 4 GB of memory.
return (memory >= 4*(size_t(1)<<30));
}
void runPlatformTests() {
testParallelComputation(NonbondedForce::NoCutoff);
testParallelComputation(NonbondedForce::Ewald);
testParallelComputation(NonbondedForce::PME);
testParallelComputation(NonbondedForce::LJPME);
testReordering();
testDeterministicForces();
if (canRunHugeTest())
testHugeSystem();
}
platforms/hip/tests/TestHipNoseHooverIntegrator.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2019 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Andreas Krämer and Andrew C. Simmmonett *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestNoseHooverIntegrator.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipPeriodicTorsionForce.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2008-2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestPeriodicTorsionForce.h"
void testParallelComputation() {
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
PeriodicTorsionForce* force = new PeriodicTorsionForce();
for (int i = 3; i < numParticles; i++)
force->addTorsion(i-3, i-2, i-1, i, 2, 1.1, i);
system.addForce(force);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; i++)
positions[i] = Vec3(i, i%2, i%3);
VerletIntegrator integrator1(0.01);
Context context1(system, integrator1, platform);
context1.setPositions(positions);
State state1 = context1.getState(State::Forces | State::Energy);
VerletIntegrator integrator2(0.01);
string deviceIndex = platform.getPropertyValue(context1, HipPlatform::HipDeviceIndex());
map<string, string> props;
props[HipPlatform::HipDeviceIndex()] = deviceIndex+","+deviceIndex;
Context context2(system, integrator2, platform, props);
context2.setPositions(positions);
State state2 = context2.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-5);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);
}
void runPlatformTests() {
testParallelComputation();
}
platforms/hip/tests/TestHipRBTorsionForce.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2008-2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestRBTorsionForce.h"
void testParallelComputation() {
System system;
const int numParticles = 200;
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
RBTorsionForce* force = new RBTorsionForce();
for (int i = 3; i < numParticles; i++)
force->addTorsion(i-3, i-2, i-1, i, 2, 0.1*i, 0.5*i, i, 1, 1);
system.addForce(force);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; i++)
positions[i] = Vec3(i, i%2, i%3);
VerletIntegrator integrator1(0.01);
Context context1(system, integrator1, platform);
context1.setPositions(positions);
State state1 = context1.getState(State::Forces | State::Energy);
VerletIntegrator integrator2(0.01);
string deviceIndex = platform.getPropertyValue(context1, HipPlatform::HipDeviceIndex());
map<string, string> props;
props[HipPlatform::HipDeviceIndex()] = deviceIndex+","+deviceIndex;
Context context2(system, integrator2, platform, props);
context2.setPositions(positions);
State state2 = context2.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), 1e-5);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], 1e-5);
}
void runPlatformTests() {
testParallelComputation();
}
platforms/hip/tests/TestHipRMSDForce.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2018 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestRMSDForce.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipRandom.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2008-2016 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the Hip implementation of random number generation.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "HipArray.h"
#include "HipContext.h"
#include "HipIntegrationUtilities.h"
#include "openmm/System.h"
#include "openmm/Context.h"
#include "HipPlatform.h"
#include "openmm/VerletIntegrator.h"
#include "SimTKOpenMMRealType.h"
#include <iostream>
using namespace OpenMM;
using namespace std;
HipPlatform platform;
void testGaussian() {
int numAtoms = 5000;
System system;
for (int i = 0; i < numAtoms; i++)
system.addParticle(1.0);
HipPlatform::PlatformData platformData(NULL, system, "", "true", platform.getPropertyDefaultValue("HipPrecision"), "false",
platform.getPropertyDefaultValue(HipPlatform::HipTempDirectory()),
platform.getPropertyDefaultValue(HipPlatform::HipDisablePmeStream()), "false", 1, NULL);
HipContext& context = *platformData.contexts[0];
context.initialize();
context.setAsCurrent();
context.getIntegrationUtilities().initRandomNumberGenerator(0);
HipArray& random = context.getIntegrationUtilities().getRandom();
context.getIntegrationUtilities().prepareRandomNumbers(random.getSize());
const int numValues = random.getSize()*4;
vector<float4> values(numValues);
random.download(values);
float* data = reinterpret_cast<float*>(&values[0]);
double mean = 0.0;
double var = 0.0;
double skew = 0.0;
double kurtosis = 0.0;
for (int i = 0; i < numValues; i++) {
double value = data[i];
mean += value;
var += value*value;
skew += value*value*value;
kurtosis += value*value*value*value;
}
mean /= numValues;
var /= numValues;
skew /= numValues;
kurtosis /= numValues;
double c2 = var-mean*mean;
double c3 = skew-3*var*mean+2*mean*mean*mean;
double c4 = kurtosis-4*skew*mean-3*var*var+12*var*mean*mean-6*mean*mean*mean*mean;
ASSERT_EQUAL_TOL(0.0, mean, 3.0/sqrt((double)numValues));
ASSERT_EQUAL_TOL(1.0, c2, 3.0/pow(numValues, 1.0/3.0));
ASSERT_EQUAL_TOL(0.0, c3, 3.0/pow(numValues, 1.0/4.0));
ASSERT_EQUAL_TOL(0.0, c4, 3.0/pow(numValues, 1.0/4.0));
}
void testRandomVelocities() {
// Create a system.
const int numParticles = 10000;
const double temperture = 100.0;
System system;
VerletIntegrator integrator(0.01);
for (int i = 0; i < numParticles; ++i)
system.addParticle(10.0+sin(0.1*i));
for (int i = 0; i < numParticles-1; ++i)
system.addConstraint(i, i+1, 1.0);
Context context(system, integrator, platform);
vector<Vec3> positions(numParticles);
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3(i/2, (i+1)/2, 0);
context.setPositions(positions);
// Ask the context to generate random velocities.
context.setVelocitiesToTemperature(temperture);
State state = context.getState(State::Velocities);
// See if they respect constraints.
for (int i = 1; i < numParticles; i++) {
Vec3 v1 = state.getVelocities()[i-1];
Vec3 v2 = state.getVelocities()[i];
double vel = (v1-v2).dot(positions[i-1]-positions[i]);
ASSERT_EQUAL_TOL(0.0, vel, 2e-5);
}
// See if the temperature is correct.
double ke = 0;
for (int i = 0; i < numParticles; i++) {
Vec3 v = state.getVelocities()[i];
ke += 0.5*system.getParticleMass(i)*v.dot(v);
}
double expected = 0.5*(numParticles*3-system.getNumConstraints())*BOLTZ*temperture;
ASSERT_USUALLY_EQUAL_TOL(expected, ke, 4/sqrt((double) numParticles));
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("HipPrecision", string(argv[1]));
testGaussian();
testRandomVelocities();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
platforms/hip/tests/TestHipSettle.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestSettle.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipSort.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2008-2016 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
/**
* This tests the Hip implementation of sorting.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "HipArray.h"
#include "HipContext.h"
#include "HipSort.h"
#include "sfmt/SFMT.h"
#include "openmm/System.h"
#include <iostream>
#include <cmath>
#include <set>
using namespace OpenMM;
using namespace std;
HipPlatform platform;
class SortTrait : public HipSort::SortTrait {
int getDataSize() const {return 4;}
int getKeySize() const {return 4;}
const char* getDataType() const {return "float";}
const char* getKeyType() const {return "float";}
const char* getMinKey() const {return "-3.40282e+38f";}
const char* getMaxKey() const {return "3.40282e+38f";}
const char* getMaxValue() const {return "3.40282e+38f";}
const char* getSortKey() const {return "value";}
};
void verifySorting(vector<float> array, bool uniform) {
// Sort the array.
System system;
system.addParticle(0.0);
HipPlatform::PlatformData platformData(NULL, system, "", "true", platform.getPropertyDefaultValue("HipPrecision"), "false",
platform.getPropertyDefaultValue(HipPlatform::HipTempDirectory()),
platform.getPropertyDefaultValue(HipPlatform::HipDisablePmeStream()), "false", 1, NULL);
HipContext& context = *platformData.contexts[0];
context.initialize();
context.setAsCurrent();
HipArray data(context, array.size(), 4, "sortData");
data.upload(array);
HipSort sort(context, new SortTrait(), array.size(), uniform);
sort.sort(data);
vector<float> sorted;
data.download(sorted);
// Verify that it is in sorted order.
for (int i = 1; i < (int) sorted.size(); i++)
ASSERT(sorted[i-1] <= sorted[i]);
// Make sure the sorted array contains the same values as the original one.
multiset<float> elements1(array.begin(), array.end());
multiset<float> elements2(sorted.begin(), sorted.end());
ASSERT(elements1 == elements2);
}
void testUniformValues() {
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (auto size : { 2, 63, 100, 1234, 10000, 60123, 876543}) {
vector<float> array(size);
for (int i = 0; i < (int) array.size(); i++)
array[i] = (float) genrand_real2(sfmt);
verifySorting(array, true);
verifySorting(array, false);
}
}
void testLogValues() {
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
for (auto size : { 2, 63, 100, 1234, 10000, 60123, 876543}) {
vector<float> array(size);
for (int i = 0; i < (int) array.size(); i++)
array[i] = (float) log(genrand_real2(sfmt));
verifySorting(array, true);
verifySorting(array, false);
}
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("HipPrecision", string(argv[1]));
testUniformValues();
testLogValues();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
platforms/hip/tests/TestHipVariableLangevinIntegrator.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestVariableLangevinIntegrator.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipVariableVerletIntegrator.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestVariableVerletIntegrator.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipVerletIntegrator.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestVerletIntegrator.h"
void runPlatformTests() {
}
platforms/hip/tests/TestHipVirtualSites.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2012-2015 Stanford University and the Authors. *
* Portions copyright (c) 2020 Advanced Micro Devices, Inc. *
* Authors: Peter Eastman, Nicholas Curtis *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "HipTests.h"
#include "TestVirtualSites.h"
/**
* Make sure that atom reordering respects virtual sites.
*/
void testReordering() {
const double cutoff = 2.0;
const double boxSize = 20.0;
System system;
NonbondedForce* nonbonded = new NonbondedForce();
system.addForce(nonbonded);
nonbonded->setNonbondedMethod(NonbondedForce::CutoffNonPeriodic);
nonbonded->setCutoffDistance(cutoff);
vector<Vec3> positions;
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
// Create linear molecules with TwoParticleAverage virtual sites.
for (int i = 0; i < 50; i++) {
int start = system.getNumParticles();
system.addParticle(1.0);
system.addParticle(1.0);
system.addParticle(0.0);
system.setVirtualSite(start+2, new TwoParticleAverageSite(start, start+1, 0.4, 0.6));
system.addConstraint(start, start+1, 2.0);
for (int i = 0; i < 3; i++) {
nonbonded->addParticle(0, 0.2, 1);
for (int j = 0; j < i; j++)
nonbonded->addException(start+i, start+j, 0, 1, 0);
}
Vec3 pos(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
positions.push_back(pos);
positions.push_back(pos+Vec3(2, 0, 0));
positions.push_back(Vec3());
}
// Create planar molecules with ThreeParticleAverage virtual sites.
for (int i = 0; i < 50; i++) {
int start = system.getNumParticles();
system.addParticle(1.0);
system.addParticle(1.0);
system.addParticle(1.0);
system.addParticle(0.0);
system.setVirtualSite(start+3, new ThreeParticleAverageSite(start, start+1, start+2, 0.3, 0.5, 0.2));
system.addConstraint(start, start+1, 1.0);
system.addConstraint(start, start+2, 1.0);
system.addConstraint(start+1, start+2, sqrt(2.0));
for (int i = 0; i < 4; i++) {
nonbonded->addParticle(0, 0.2, 1);
for (int j = 0; j < i; j++)
nonbonded->addException(start+i, start+j, 0, 1, 0);
}
Vec3 pos(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
positions.push_back(pos);
positions.push_back(pos+Vec3(1, 0, 0));
positions.push_back(pos+Vec3(0, 1, 0));
positions.push_back(Vec3());
}
// Create tetrahedral molecules with OutOfPlane virtual sites.
for (int i = 0; i < 50; i++) {
int start = system.getNumParticles();
system.addParticle(1.0);
system.addParticle(1.0);
system.addParticle(1.0);
system.addParticle(0.0);
system.setVirtualSite(start+3, new OutOfPlaneSite(start, start+1, start+2, 0.3, 0.5, 0.2));
system.addConstraint(start, start+1, 1.0);
system.addConstraint(start, start+2, 1.0);
system.addConstraint(start+1, start+2, sqrt(2.0));
for (int i = 0; i < 4; i++) {
nonbonded->addParticle(0, 0.2, 1);
for (int j = 0; j < i; j++)
nonbonded->addException(start+i, start+j, 0, 1, 0);
}
Vec3 pos(boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt), boxSize*genrand_real2(sfmt));
positions.push_back(pos);
positions.push_back(pos+Vec3(1, 0, 0));
positions.push_back(pos+Vec3(0, 1, 0));
positions.push_back(Vec3());
}
// Simulate it and check conservation laws.
LangevinIntegrator integrator(300.0, 0.1, 0.002);
Context context(system, integrator, platform);
context.setPositions(positions);
context.applyConstraints(0.0001);
for (int i = 0; i < 1000; i++) {
State state = context.getState(State::Positions);
const vector<Vec3>& pos = state.getPositions();
for (int j = 0; j < 150; j += 3)
ASSERT_EQUAL_VEC(pos[j]*0.4+pos[j+1]*0.6, pos[j+2], 1e-5);
for (int j = 150; j < 350; j += 4)
ASSERT_EQUAL_VEC(pos[j]*0.3+pos[j+1]*0.5+pos[j+2]*0.2, pos[j+3], 1e-5);
for (int j = 350; j < 550; j += 4) {
Vec3 v12 = pos[j+1]-pos[j];
Vec3 v13 = pos[j+2]-pos[j];
Vec3 cross = v12.cross(v13);
ASSERT_EQUAL_VEC(pos[j]+v12*0.3+v13*0.5+cross*0.2, pos[j+3], 1e-5);
}
integrator.step(1);
}
}
void runPlatformTests() {
testReordering();
}
plugins/amoeba/CMakeLists.txt
View file @ 3b8df952
...@@ -29,7 +29,7 @@ SET(OPENMM_AMOEBA_BUILD_VERSION 0) ...@@ -29,7 +29,7 @@ SET(OPENMM_AMOEBA_BUILD_VERSION 0)
ADD_DEFINITIONS(-DOPENMM_AMOEBA_LIBRARY_NAME=${OPENMM_AMOEBA_LIBRARY_NAME} ADD_DEFINITIONS(-DOPENMM_AMOEBA_LIBRARY_NAME=${OPENMM_AMOEBA_LIBRARY_NAME}
-DOPENMM_AMOEBA_MAJOR_VERSION=${OPENMM_AMOEBA_MAJOR_VERSION} -DOPENMM_AMOEBA_MAJOR_VERSION=${OPENMM_AMOEBA_MAJOR_VERSION}
-DOPENMM_AMOEBA_MINOR_VERSION=${OPENMM_AMOEBA_MINOR_VERSION} -DOPENMM_AMOEBA_MINOR_VERSION=${OPENMM_AMOEBA_MINOR_VERSION}
-DOPENMM_AMOEBA_BUILD_VERSION=${OPENMM_AMOEBA_BUILD_VERSION}) -DOPENMM_AMOEBA_BUILD_VERSION=${OPENMM_AMOEBA_BUILD_VERSION})
SET(SHARED_AMOEBA_TARGET ${OPENMM_AMOEBA_LIBRARY_NAME}) SET(SHARED_AMOEBA_TARGET ${OPENMM_AMOEBA_LIBRARY_NAME})
SET(STATIC_AMOEBA_TARGET ${OPENMM_AMOEBA_LIBRARY_NAME}_static) SET(STATIC_AMOEBA_TARGET ${OPENMM_AMOEBA_LIBRARY_NAME}_static)
...@@ -140,6 +140,12 @@ ELSE(OPENMM_BUILD_OPENCL_LIB) ...@@ -140,6 +140,12 @@ ELSE(OPENMM_BUILD_OPENCL_LIB)
SET(OPENMM_BUILD_AMOEBA_OPENCL_LIB OFF CACHE BOOL "Build OpenMMAmoebaOpenCL library") SET(OPENMM_BUILD_AMOEBA_OPENCL_LIB OFF CACHE BOOL "Build OpenMMAmoebaOpenCL library")
ENDIF(OPENMM_BUILD_OPENCL_LIB) ENDIF(OPENMM_BUILD_OPENCL_LIB)
IF(OPENMM_BUILD_HIP_LIB)
SET(OPENMM_BUILD_AMOEBA_HIP_LIB ON CACHE BOOL "Build OpenMMAmoebaHIP library")
ELSE(OPENMM_BUILD_HIP_LIB)
SET(OPENMM_BUILD_AMOEBA_HIP_LIB OFF CACHE BOOL "Build OpenMMAmoebaHIP library")
ENDIF(OPENMM_BUILD_HIP_LIB)
SET(OPENMM_BUILD_AMOEBA_CUDA_PATH) SET(OPENMM_BUILD_AMOEBA_CUDA_PATH)
IF(OPENMM_BUILD_AMOEBA_CUDA_LIB) IF(OPENMM_BUILD_AMOEBA_CUDA_LIB)
ADD_SUBDIRECTORY(platforms/cuda) ADD_SUBDIRECTORY(platforms/cuda)
...@@ -154,6 +160,13 @@ IF(OPENMM_BUILD_AMOEBA_OPENCL_LIB) ...@@ -154,6 +160,13 @@ IF(OPENMM_BUILD_AMOEBA_OPENCL_LIB)
SET(OPENMM_AMOEBA_OPENCL_SOURCE_SUBDIRS . openmmapi olla platforms/opencl) SET(OPENMM_AMOEBA_OPENCL_SOURCE_SUBDIRS . openmmapi olla platforms/opencl)
ENDIF(OPENMM_BUILD_AMOEBA_OPENCL_LIB) ENDIF(OPENMM_BUILD_AMOEBA_OPENCL_LIB)
SET(OPENMM_BUILD_AMOEBA_HIP_PATH)
IF(OPENMM_BUILD_AMOEBA_HIP_LIB)
ADD_SUBDIRECTORY(platforms/hip)
SET(OPENMM_BUILD_AMOEBA_HIP_PATH ${CMAKE_CURRENT_SOURCE_DIR}/platforms/hip)
SET(OPENMM_AMOEBA_HIP_SOURCE_SUBDIRS . openmmapi olla platforms/hip)
ENDIF(OPENMM_BUILD_AMOEBA_HIP_LIB)
INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${SHARED_AMOEBA_TARGET}) INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${SHARED_AMOEBA_TARGET})
IF(OPENMM_BUILD_STATIC_LIB) IF(OPENMM_BUILD_STATIC_LIB)
INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${STATIC_AMOEBA_TARGET}) INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${STATIC_AMOEBA_TARGET})
......
plugins/amoeba/platforms/hip/CMakeLists.txt 0 → 100644
View file @ 3b8df952
#---------------------------------------------------
# OpenMM HIP Amoeba Implementation
#
# Creates OpenMMAmoebaHIP library.
#
# Windows:
# OpenMMAmoebaHIP.dll
# OpenMMAmoebaHIP.lib
# Unix:
# libOpenMMAmoebaHIP.so
#----------------------------------------------------
# The source is organized into subdirectories, but we handle them all from
# this CMakeLists file rather than letting CMake visit them as SUBDIRS.
SET(OPENMM_SOURCE_SUBDIRS . ../common)
# Collect up information about the version of the OpenMM library we're building
# and make it available to the code so it can be built into the binaries.
SET(OPENMMAMOEBAHIP_LIBRARY_NAME OpenMMAmoebaHIP)
SET(SHARED_TARGET ${OPENMMAMOEBAHIP_LIBRARY_NAME})
SET(STATIC_TARGET ${OPENMMAMOEBAHIP_LIBRARY_NAME}_static)
# These are all the places to search for header files which are
# to be part of the API.
SET(API_INCLUDE_DIRS) # start empty
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
# append
SET(API_INCLUDE_DIRS ${API_INCLUDE_DIRS}
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include
${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include/internal)
ENDFOREACH(subdir)
# We'll need both *relative* path names, starting with their API_INCLUDE_DIRS,
# and absolute pathnames.
SET(API_REL_INCLUDE_FILES) # start these out empty
SET(API_ABS_INCLUDE_FILES)
FOREACH(dir ${API_INCLUDE_DIRS})
FILE(GLOB fullpaths ${dir}/*.h) # returns full pathnames
SET(API_ABS_INCLUDE_FILES ${API_ABS_INCLUDE_FILES} ${fullpaths})
FOREACH(pathname ${fullpaths})
GET_FILENAME_COMPONENT(filename ${pathname} NAME)
SET(API_REL_INCLUDE_FILES ${API_REL_INCLUDE_FILES} ${dir}/${filename})
ENDFOREACH(pathname)
ENDFOREACH(dir)
# collect up source files
SET(SOURCE_FILES) # empty
SET(SOURCE_INCLUDE_FILES)
FOREACH(subdir ${OPENMM_SOURCE_SUBDIRS})
FILE(GLOB_RECURSE src_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.cpp ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.c)
FILE(GLOB incl_files ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/src/*.h)
SET(SOURCE_FILES ${SOURCE_FILES} ${src_files}) #append
SET(SOURCE_INCLUDE_FILES ${SOURCE_INCLUDE_FILES} ${incl_files})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/${subdir}/include)
ENDFOREACH(subdir)
SET(COMMON_KERNELS_CPP ${CMAKE_CURRENT_BINARY_DIR}/../common/src/CommonAmoebaKernelSources.cpp)
SET(SOURCE_FILES ${SOURCE_FILES} ${COMMON_KERNELS_CPP})
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_SOURCE_DIR}/../common/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/hip/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/hip/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/hip/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_SOURCE_DIR}/platforms/common/include)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_BINARY_DIR}/platforms/common/src)
INCLUDE_DIRECTORIES(BEFORE ${CMAKE_CURRENT_BINARY_DIR}/../common/src)
# Create the library
SET_SOURCE_FILES_PROPERTIES(${COMMON_KERNELS_CPP} PROPERTIES GENERATED TRUE)
# Build the shared plugin library.
IF (OPENMM_BUILD_SHARED_LIB)
ADD_LIBRARY(${SHARED_TARGET} SHARED ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
ADD_DEPENDENCIES(${SHARED_TARGET} AmoebaCommonKernels)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${OPENMM_LIBRARY_NAME}HIP)
TARGET_LINK_LIBRARIES(${SHARED_TARGET} ${SHARED_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_SHARED_LIBRARY")
SET_TARGET_PROPERTIES(${SHARED_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${SHARED_TARGET})
ENDIF (OPENMM_BUILD_SHARED_LIB)
# Build the static plugin library.
IF(OPENMM_BUILD_STATIC_LIB)
ADD_LIBRARY(${STATIC_TARGET} STATIC ${SOURCE_FILES} ${SOURCE_INCLUDE_FILES} ${API_ABS_INCLUDE_FILES})
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${OPENMM_LIBRARY_NAME} ${PTHREADS_LIB})
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${OPENMM_LIBRARY_NAME}HIP)
TARGET_LINK_LIBRARIES(${STATIC_TARGET} ${STATIC_AMOEBA_TARGET})
SET_TARGET_PROPERTIES(${STATIC_TARGET} PROPERTIES COMPILE_FLAGS "${EXTRA_COMPILE_FLAGS} -DOPENMM_BUILDING_STATIC_LIBRARY")
SET_TARGET_PROPERTIES(${STATIC_TARGET} PROPERTIES LINK_FLAGS "${EXTRA_LINK_FLAGS}")
INSTALL_TARGETS(/lib/plugins RUNTIME_DIRECTORY /lib/plugins ${STATIC_TARGET})
ENDIF(OPENMM_BUILD_STATIC_LIB)
INSTALL(TARGETS ${SHARED_TARGET} DESTINATION ${CMAKE_INSTALL_PREFIX}/lib/plugins)
IF(BUILD_TESTING AND OPENMM_BUILD_HIP_TESTS)
SUBDIRS(tests)
ENDIF(BUILD_TESTING AND OPENMM_BUILD_HIP_TESTS)
plugins/amoeba/platforms/hip/include/AmoebaHipKernelFactory.h 0 → 100644
View file @ 3b8df952
#ifndef AMOEBA_OPENMM_HIPKERNELFACTORY_H_
#define AMOEBA_OPENMM_HIPKERNELFACTORY_H_
/* -------------------------------------------------------------------------- *
* 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 Stanford University and the Authors. *
* Portions copyright (c) 2021 Advanced Micro Devices, Inc. *
* Authors: *
* 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 "openmm/KernelFactory.h"
namespace OpenMM {
/**
* This KernelFactory creates all kernels for AmoebaHipPlatform.
*/
class AmoebaHipKernelFactory : public KernelFactory {
public:
KernelImpl* createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const;
};
} // namespace OpenMM
#endif /*AMOEBA_OPENMM_HIPKERNELFACTORY_H_*/
plugins/amoeba/platforms/hip/src/AmoebaHipKernelFactory.cpp 0 → 100644
View file @ 3b8df952
/* -------------------------------------------------------------------------- *
* 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) 2008-2019 Stanford University and the Authors. *
* Portions copyright (c) 2021 Advanced Micro Devices, Inc. *
* Authors: Mark Friedrichs, 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 "AmoebaHipKernelFactory.h"
#include "AmoebaHipKernels.h"
#include "AmoebaCommonKernels.h"
#include "HipPlatform.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/OpenMMException.h"
#include "openmm/internal/windowsExport.h"
using namespace OpenMM;
#ifdef OPENMM_BUILDING_STATIC_LIBRARY
static void registerPlatforms() {
#else
extern "C" OPENMM_EXPORT void registerPlatforms() {
#endif
}
#ifdef OPENMM_BUILDING_STATIC_LIBRARY
static void registerKernelFactories() {
#else
extern "C" OPENMM_EXPORT void registerKernelFactories() {
#endif
try {
Platform& platform = Platform::getPlatformByName("HIP");
AmoebaHipKernelFactory* factory = new AmoebaHipKernelFactory();
platform.registerKernelFactory(CalcAmoebaTorsionTorsionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaMultipoleForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaGeneralizedKirkwoodForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaVdwForceKernel::Name(), factory);
platform.registerKernelFactory(CalcAmoebaWcaDispersionForceKernel::Name(), factory);
platform.registerKernelFactory(CalcHippoNonbondedForceKernel::Name(), factory);
}
catch (...) {
// Ignore. The HIP platform isn't available.
}
}
extern "C" OPENMM_EXPORT void registerAmoebaHipKernelFactories() {
try {
Platform::getPlatformByName("HIP");
}
catch (...) {
Platform::registerPlatform(new HipPlatform());
}
registerKernelFactories();
}
KernelImpl* AmoebaHipKernelFactory::createKernelImpl(std::string name, const Platform& platform, ContextImpl& context) const {
HipPlatform::PlatformData& data = *static_cast<HipPlatform::PlatformData*>(context.getPlatformData());
HipContext& cu = *data.contexts[0];
if (name == CalcAmoebaTorsionTorsionForceKernel::Name())
return new CommonCalcAmoebaTorsionTorsionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaMultipoleForceKernel::Name())
return new HipCalcAmoebaMultipoleForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaGeneralizedKirkwoodForceKernel::Name())
return new CommonCalcAmoebaGeneralizedKirkwoodForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaVdwForceKernel::Name())
return new CommonCalcAmoebaVdwForceKernel(name, platform, cu, context.getSystem());
if (name == CalcAmoebaWcaDispersionForceKernel::Name())
return new CommonCalcAmoebaWcaDispersionForceKernel(name, platform, cu, context.getSystem());
if (name == CalcHippoNonbondedForceKernel::Name())
return new HipCalcHippoNonbondedForceKernel(name, platform, cu, context.getSystem());
throw OpenMMException((std::string("Tried to create kernel with illegal kernel name '")+name+"'").c_str());
}
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