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Commit e4187c0f authored by Peter Eastman's avatar Peter Eastman
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Removed files that were accidentally checked in

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platforms/cuda/tests/TestCudaPerformance.cpp deleted 100644 → 0
View file @ ef8a3447
/* -------------------------------------------------------------------------- *
* 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) 2008-2009 Stanford University and the Authors. *
* 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 "../../../tests/AssertionUtilities.h"
#include "openmm/Context.h"
#include "CudaPlatform.h"
#include "openmm/NonbondedForce.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include <sys/time.h>
#include <iostream>
#include <stdlib.h>
using namespace OpenMM;
using namespace std;
void testPerformance() {
const int xsize = 20;
const int ysize = 21;
const int zsize = 21;
const int numParticles = xsize*ysize*zsize;
const double spacing = 0.3;
CudaPlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(xsize*spacing, 0, 0), Vec3(0, ysize*spacing, 0), Vec3(0, 0, zsize*spacing));
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
LangevinIntegrator integrator(1.0, 0.1, 0.001);
NonbondedForce* nonbonded = new NonbondedForce();
vector<Vec3> positions;
vector<Vec3> velocities;
double charge = 0.1;
for (int i = 0; i < xsize; ++i)
for (int j = 0; j < ysize; ++j)
for (int k = 0; k < zsize; ++k) {
nonbonded->addParticle(charge, 0.2, 0.1);
charge = -charge;
positions.push_back(Vec3(i*spacing, j*spacing, k*spacing));
velocities.push_back(Vec3(0, 0, 0));
}
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
nonbonded->setCutoffDistance(3*spacing);
system.addForce(nonbonded);
Context context(system, integrator, platform);
context.setPositions(positions);
context.setVelocities(velocities);
timeval startTime;
gettimeofday(&startTime, NULL);
integrator.step(5000);
State state = context.getState(State::Positions | State::Velocities | State::Forces | State::Energy);
timeval endTime;
gettimeofday(&endTime, NULL);
double dt = endTime.tv_sec-startTime.tv_sec+1e-6*(endTime.tv_usec-startTime.tv_usec);
std::cout << "Elapsed time: " << dt << std::endl;
std::cout << "Final energy: " << state.getPotentialEnergy()+state.getKineticEnergy() << std::endl;
}
int main() {
try {
testPerformance();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
platforms/opencl/tests/TestOpenCLPerformance.cpp deleted 100644 → 0
View file @ ef8a3447
/* -------------------------------------------------------------------------- *
* 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) 2008-2009 Stanford University and the Authors. *
* 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 "../../../tests/AssertionUtilities.h"
#include "openmm/Context.h"
#include "OpenCLPlatform.h"
#include "openmm/NonbondedForce.h"
#include "openmm/System.h"
#include "openmm/LangevinIntegrator.h"
#include <sys/time.h>
#include <iostream>
#include <stdlib.h>
using namespace OpenMM;
using namespace std;
void testPerformance() {
const int xsize = 20;
const int ysize = 21;
const int zsize = 21;
const int numParticles = xsize*ysize*zsize;
const double spacing = 0.3;
OpenCLPlatform platform;
System system;
system.setDefaultPeriodicBoxVectors(Vec3(xsize*spacing, 0, 0), Vec3(0, ysize*spacing, 0), Vec3(0, 0, zsize*spacing));
for (int i = 0; i < numParticles; i++)
system.addParticle(1.0);
LangevinIntegrator integrator(1.0, 0.1, 0.001);
NonbondedForce* nonbonded = new NonbondedForce();
vector<Vec3> positions;
vector<Vec3> velocities;
double charge = 0.1;
for (int i = 0; i < xsize; ++i)
for (int j = 0; j < ysize; ++j)
for (int k = 0; k < zsize; ++k) {
nonbonded->addParticle(charge, 0.2, 0.1);
charge = -charge;
positions.push_back(Vec3(i*spacing, j*spacing, k*spacing));
velocities.push_back(Vec3(0, 0, 0));
}
nonbonded->setNonbondedMethod(NonbondedForce::CutoffPeriodic);
nonbonded->setCutoffDistance(3*spacing);
system.addForce(nonbonded);
Context context(system, integrator, platform);
context.setPositions(positions);
context.setVelocities(velocities);
timeval startTime;
gettimeofday(&startTime, NULL);
integrator.step(50);
State state = context.getState(State::Positions | State::Velocities | State::Forces | State::Energy);
timeval endTime;
gettimeofday(&endTime, NULL);
double dt = endTime.tv_sec-startTime.tv_sec+1e-6*(endTime.tv_usec-startTime.tv_usec);
std::cout << "Elapsed time: " << dt << std::endl;
std::cout << "Final energy: " << state.getPotentialEnergy()+state.getKineticEnergy() << std::endl;
}
int main() {
try {
testPerformance();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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