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Unverified Commit 529bf0f2 authored by Andy Simmonett's avatar Andy Simmonett
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Add extra test to compare DrudeNoseHoover across platforms

parent 7f1dd6a3
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Showing with 311 additions and 24 deletions
plugins/drude/platforms/cuda/tests/TestCudaDrudeNoseHoover.cpp
View file @ 529bf0f2
...@@ -48,8 +48,9 @@ using namespace std; ...@@ -48,8 +48,9 @@ using namespace std;
extern "C" OPENMM_EXPORT void registerDrudeCudaKernelFactories(); extern "C" OPENMM_EXPORT void registerDrudeCudaKernelFactories();
//OpenMM::CudaPlatform platform; void runPlatformTests() { }
#include "TestDrudeNoseHoover.h"
Platform& initializePlatform(int argc, char* argv[]) { Platform& initializePlatform(int argc, char* argv[]) {
registerDrudeCudaKernelFactories(); registerDrudeCudaKernelFactories();
...@@ -57,7 +58,4 @@ Platform& initializePlatform(int argc, char* argv[]) { ...@@ -57,7 +58,4 @@ Platform& initializePlatform(int argc, char* argv[]) {
return Platform::getPlatformByName("CUDA"); return Platform::getPlatformByName("CUDA");
} }
#include "TestDrudeNoseHoover.h"
void runPlatformTests() { }
plugins/drude/platforms/opencl/tests/TestOpenCLDrudeNoseHoover.cpp
View file @ 529bf0f2
...@@ -48,13 +48,13 @@ using namespace std; ...@@ -48,13 +48,13 @@ using namespace std;
extern "C" OPENMM_EXPORT void registerDrudeOpenCLKernelFactories(); extern "C" OPENMM_EXPORT void registerDrudeOpenCLKernelFactories();
void runPlatformTests() { }
#include "TestDrudeNoseHoover.h"
Platform& initializePlatform(int argc, char* argv[]) { Platform& initializePlatform(int argc, char* argv[]) {
registerDrudeOpenCLKernelFactories(); registerDrudeOpenCLKernelFactories();
if (argc > 1) Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("Precision", std::string(argv[1])); if (argc > 1) Platform::getPlatformByName("OpenCL").setPropertyDefaultValue("Precision", std::string(argv[1]));
return Platform::getPlatformByName("OpenCL"); return Platform::getPlatformByName("OpenCL");
} }
#include "TestDrudeNoseHoover.h"
void runPlatformTests() { }
plugins/drude/platforms/reference/tests/TestReferenceDrudeNoseHoover.cpp
View file @ 529bf0f2
...@@ -30,26 +30,17 @@ ...@@ -30,26 +30,17 @@
* -------------------------------------------------------------------------- */ * -------------------------------------------------------------------------- */
//#include "ReferenceTests.h" //#include "ReferenceTests.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "openmm/NonbondedForce.h"
#include "openmm/Platform.h" #include "openmm/Platform.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "openmm/DrudeForce.h"
#include "SimTKOpenMMUtilities.h"
#include "ReferencePlatform.h"
#include <iostream>
#include <vector>
using namespace OpenMM; using namespace OpenMM;
using namespace std; using namespace std;
extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories(); //extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories();
Platform& initializePlatform(int argc, char* argv[]) { Platform& initializePlatform(int argc, char* argv[]) {
registerDrudeReferenceKernelFactories(); /* registerDrudeReferenceKernelFactories();
*/
return Platform::getPlatformByName("Reference"); return Platform::getPlatformByName("Reference");
} }
......
plugins/drude/tests/TestDrudeNoseHoover.h
View file @ 529bf0f2
...@@ -53,7 +53,7 @@ ...@@ -53,7 +53,7 @@
using namespace OpenMM; using namespace OpenMM;
using namespace std; using namespace std;
//extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories(); extern "C" OPENMM_EXPORT void registerDrudeReferenceKernelFactories();
extern "C" OPENMM_EXPORT void registerKernelFactories(); extern "C" OPENMM_EXPORT void registerKernelFactories();
Platform& initializePlatform(int argc, char* argv[]); Platform& initializePlatform(int argc, char* argv[]);
...@@ -127,8 +127,8 @@ void testWaterBox(Platform& platform) { ...@@ -127,8 +127,8 @@ void testWaterBox(Platform& platform) {
// Simulate it and check the temperature. // Simulate it and check the temperature.
int chainLength = 4; int chainLength = 4;
int numMTS = 3; int numMTS = 4;
int numYS = 3; int numYS = 5;
double frequency = 800.0; double frequency = 800.0;
double frequencyDrude = 2000.0; double frequencyDrude = 2000.0;
int randomSeed = 100; int randomSeed = 100;
...@@ -287,8 +287,305 @@ double testWaterBoxWithHardWallConstraint(Platform& platform, double hardWallCon ...@@ -287,8 +287,305 @@ double testWaterBoxWithHardWallConstraint(Platform& platform, double hardWallCon
return maxR; return maxR;
} }
double testPositionsAfterShortRun(Platform &platform) {
// Make sure the different platforms are consistent after a short run
// Create a box of SWM4-NDP water molecules. This involves constraints, virtual sites,
// and Drude particles.
System system;
const int gridSize = 3;
vector<Vec3> positions;
double polarizability = 1e-2;
build_waterbox(system, gridSize, polarizability, positions);
const int numMolecules = gridSize*gridSize*gridSize;
int numStandardDof = 3*3*numMolecules - system.getNumConstraints();
int numDrudeDof = 3*numMolecules;
int numDof = numStandardDof+numDrudeDof;
const double temperature = 300.0;
const double temperatureDrude = 10.0;
// Simulate it and check the temperature.
int chainLength = 4;
int numMTS = 3;
int numYS = 3;
double frequency = 25.0;
double frequencyDrude = 25.0;
int randomSeed = 100;
DrudeNoseHooverIntegrator integ(temperature, frequency,
temperatureDrude, frequencyDrude, 0.0005,
chainLength, numMTS, numYS);
Context context(system, integ, platform);
context.setPositions(positions);
context.setVelocitiesToTemperature(temperature, randomSeed);
std::vector<Vec3> velocities = context.getState(State::Velocities).getVelocities();
for (int i = 0; i < numMolecules; i++){
Vec3 noize;
for (int j = 0; j < 3; j++){
noize[j] = float(((i+18311)*(j+18253) * 313419097822414) % 18313) / float(18313);
noize[j] *= sqrt(3 * BOLTZ * temperatureDrude / 0.4);
}
velocities[5*i+1] = velocities[5*i] + noize;
}
context.setVelocities(velocities);
context.applyConstraints(1e-6);
// Equilibrate.
integ.step(10);
const auto &state = context.getState(State::Velocities | State::Positions);
const auto &v = state.getVelocities();
const auto &p = state.getPositions();
const double TOL = 1e-4;
ASSERT_EQUAL_VEC(Vec3( 0.35675068, 0.65083786, 0.27473552), v[0], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.099853537, 0.2840745, 0.069048963), v[1], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.24183664, 0.12975303, -1.1057667), v[2], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.99646242, 0.73498627, 1.3332999), v[3], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.22331845, -0.071958999, 0.34057062), v[5], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.52415795, -0.39856875, 0.34114842), v[6], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.80329166, 0.91595337, -2.784552), v[7], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.3914175, -0.45328548, 0.18652167), v[8], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.4929438, 0.043788117, 0.096765579), v[10], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.20558536, -0.20498271, 0.38598319), v[11], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.42455333, -0.83355484, 0.83189942), v[12], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.2999188, 0.19737524, 0.67573237), v[13], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.27898695, 0.33332618, 0.09044357), v[15], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.38330415, -0.41558649, -0.08833055), v[16], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.29949837, 0.019242996, -0.4435692), v[17], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.064409407, 0.3854447, 0.84016629), v[18], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.0318902, -0.53333331, 0.43815812), v[20], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.1861828, -1.3165392, 0.43687045), v[21], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.1182471, -1.7061111, 0.95895761), v[22], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.090421672, -0.32791357, 0.94539742), v[23], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0047757094, 0.65850882, -0.12948891), v[25], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.21030035, -0.1260296, 0.0062573642), v[26], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.54136664, -2.2377762, 1.1346483), v[27], TOL);
ASSERT_EQUAL_VEC(Vec3( 2.8681838, 0.94407246, 0.16030045), v[28], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.28275107, -0.26207416, -0.21379774), v[30], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.1932711, -0.50089485, -0.34898139), v[31], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.17557494, -0.41978113, 1.2024479), v[32], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.43345702, -0.22569473, -0.37391908), v[33], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.31114587, -0.20169499, -0.24499386), v[35], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.19272819, -0.37087802, -0.22718454), v[36], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.16162891, 0.86008276, 1.0320346), v[37], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.93698344, -0.77471996, 1.44348), v[38], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.34928463, -0.041834318, -0.14345014), v[40], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.2098324, -0.25200593, -0.097569375), v[41], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.28597108, -1.0748928, -0.53100758), v[42], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.2903163, 0.035927006, -1.6031631), v[43], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.16759809, -0.013783732, -0.4579853), v[45], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.46506268, -0.25388673, -0.59233902), v[46], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.11648621, -0.050055908, 0.52736643), v[47], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.10540497, -0.066070446, 0.35401521), v[48], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.57336726, -0.5475818, 0.019023218), v[50], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.1881536, -0.75891282, -0.053482097), v[51], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.60733307, -1.1807411, 0.53263676), v[52], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.15417722, -0.67460933, -2.29721), v[53], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.4956203, 0.048324709, -0.094323454), v[55], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.1523683, -0.1901027, 0.14323752), v[56], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.58710395, 0.35404589, -1.3777924), v[57], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.81763406, -0.041441416, -0.12522791), v[58], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.2572238, -0.14896639, -0.8763284), v[60], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.93036275, -0.97084853, -0.98645054), v[61], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.30721487, 0.5514243, -0.27501022), v[62], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.1273817, -1.2297732, 2.8713348), v[63], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.31531418, 0.021452941, 0.42715776), v[65], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.0044077, -0.75542034, 0.33564906), v[66], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.33976679, 0.11366743, 1.1047837), v[67], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.44083608, -0.021987305, 0.85722954), v[68], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.031147356, 0.33417734, 0.091803041), v[70], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.77436714, -0.42999344, 0.19097312), v[71], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.1035208, -0.82460701, 0.30823973), v[72], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.1116936, 0.5557477, -0.083490269), v[73], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.58286536, 0.4940384, 0.15641722), v[75], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.11641305, 0.1695193, 0.12513766), v[76], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.4535942, 0.2204254, -1.3901558), v[77], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.97038426, 0.54050455, 1.0798394), v[78], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.45515399, 0.26922391, -0.81838449), v[80], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.25238199, 0.033498606, -0.83556535), v[81], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.51678441, -0.13017143, 3.3787147), v[82], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.45904589, 0.26453112, -0.51102248), v[83], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.14722412, 0.07568654, -0.22156668), v[85], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.81605979, -0.19865477, -0.266775), v[86], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.23665969, 0.54751246, 1.0088569), v[87], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.37752407, -0.18085199, -2.089343), v[88], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.380595, -0.086932235, 0.67363332), v[90], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.14066565, -0.28964581, 0.60712732), v[91], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.10235887, -0.015072241, 2.9681353), v[92], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.59316071, -0.14691037, -0.77151166), v[93], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.28464737, 0.35107925, -0.64974579), v[95], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.129441, 0.16055839, -0.73824348), v[96], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.23882253, 0.4929275, 0.2715657), v[97], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.035100963, 0.22233184, 0.40791401), v[98], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.40030227, 0.50888684, -0.26677383), v[100], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.55297771, 0.25903267, -0.16886074), v[101], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.61181856, -0.93279371, 1.1527765), v[102], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.90962545, 0.73132217, 0.35544777), v[103], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.038858756, 0.50588223, -0.0079598324), v[105], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.24049741, -0.2213647, 0.048064937), v[106], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.091382572, 0.19851193, 1.5364968), v[107], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.10782317, 0.44417826, 1.1980488), v[108], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.14934041, -0.23923058, 0.17286555), v[110], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.066611113, -0.99264022, 0.079926972), v[111], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.10303023, -0.72206024, 0.97196124), v[112], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.72708003, -0.2131092, -1.2298523), v[113], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.10761756, -0.34030673, -0.53235022), v[115], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.34035525, -1.1046927, -0.5478589), v[116], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.26262173, -0.40764237, 1.1786035), v[117], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.15472318, -0.3614884, -0.13415629), v[118], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.85446696, 0.34659134, 0.83936102), v[120], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.2544238, -0.12368226, 0.92987729), v[121], TOL);
ASSERT_EQUAL_VEC(Vec3( -1.2424201, -1.949643, 2.2131077), v[122], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.7943001, 0.18094597, -2.1686384), v[123], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.40146263, -0.14102695, -0.4071045), v[125], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.048158634, -0.56057396, -0.39355628), v[126], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.31440051, -1.4227727, -0.53995029), v[127], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6724331, -0.00827732, 1.004507), v[128], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.33843467, -1.0216178, 0.37209769), v[130], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.018097152, -1.4187292, 0.24976993), v[131], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.33741779, -1.0772242, 0.24605084), v[132], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.39823074, -1.0175166, 0.83231671), v[133], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0018222952, 0.0031807229, 0.001323597), p[0], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0012379191, 0.0044980753, 0.002644199), p[1], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.097253311, 0.00048281192, -0.0056017853), p[2], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.019228065, 0.096406261, 0.0066339568), p[3], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0097569797, 0.012837913, 0.0011513117), p[4], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0012305501, -0.00044218817, 0.80172705), p[5], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0016287879, 0.00016207453, 0.8012577), p[6], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.09302479, 0.0048340898, 0.7859027), p[7], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.030836062, 0.090580612, 0.80090122), p[8], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0056660816, 0.0098306817, 0.79995087), p[9], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0024241203, 0.00025219236, 1.6005443), p[10], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0022792801, -0.0029879077, 1.5990044), p[11], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.097973697, -0.0040832734, 1.6042592), p[12], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.017484864, 0.093833162, 1.6034688), p[13], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.010493211, 0.0097726101, 1.6012525), p[14], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0013502532, 0.80165229, 0.00043054169), p[15], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0039218748, 0.798544, 0.00069798185), p[16], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.094317285, 0.79996678, -0.0022526919), p[17], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.023618485, 0.89467115, 0.004163616), p[18], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0064797441, 0.81139543, 0.00054253525), p[19], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.005133847, 0.79726965, 0.80223214), p[20], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0075640917, 0.79573852, 0.8005436), p[21], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.09037011, 0.79136871, 0.80478002), p[22], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.023450282, 0.89118779, 0.80472417), p[23], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0031002647, 0.80665903, 0.80276978), p[24], TOL);
ASSERT_EQUAL_VEC(Vec3(-0.00012486134, 0.80321813, 1.5993745), p[25], TOL);
ASSERT_EQUAL_VEC(Vec3( 4.813237e-05, 0.80026365, 1.598746), p[26], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.094244383, 0.78852317, 1.6057638), p[27], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.0097386928, 0.89844269, 1.6008495), p[28], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0089165681, 0.81180876, 1.6002135), p[29], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0014410392, 1.598711, -0.0011258767), p[30], TOL);
ASSERT_EQUAL_VEC(Vec3(-0.00098756021, 1.5967208, 0.00063645275), p[31], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.096891446, 1.597886, 0.0060055707), p[32], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.021766997, 1.691572, -0.00187122), p[33], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0091476185, 1.6085291, -0.00044462805), p[34], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0015647814, 1.5989168, 0.7987792), p[35], TOL);
ASSERT_EQUAL_VEC(Vec3(-0.00070865882, 1.5988095, 0.79842537), p[36], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.096898851, 1.6046072, 0.80520987), p[37], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.028503489, 1.6893951, 0.80725858), p[38], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0085271228, 1.6091758, 0.80036976), p[39], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0017073728, 1.5997787, 1.5993442), p[40], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0021442366, 1.5980895, 1.5972258), p[41], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.097270115, 1.5946811, 1.5973205), p[42], TOL);
ASSERT_EQUAL_VEC(Vec3( -0.017501011, 1.6932589, 1.591941), p[43], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.0098526054, 1.609207, 1.5983386), p[44], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80085021, -5.9180924e-05, -0.0023143796), p[45], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79678957, -0.002615688, -0.0018961084), p[46], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89644148, 3.0747659e-05, 0.0026473648), p[47], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77651987, 0.092426548, 0.0017774772), p[48], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80845209, 0.0098164867, -0.0013485711), p[49], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79716733, -0.0028446492, 0.80005672), p[50], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79332157, -0.0010797458, 0.80142981), p[51], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89280431, -0.0058722341, 0.80264894), p[52], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77639763, 0.089870925, 0.78844809), p[53], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80515392, 0.0067229714, 0.79909488), p[54], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79746637, 0.0001884067, 1.5995574), p[55], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79631426, 0.0010217036, 1.5992362), p[56], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89295697, 0.0018736447, 1.5931524), p[57], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77177432, 0.092395895, 1.5994309), p[58], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80491225, 0.010204575, 1.5988606), p[59], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79866334, 0.79912882, -0.004466586), p[60], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79764067, 0.79406125, -0.0025853199), p[61], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89424305, 0.80319359, -0.001255052), p[62], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77018574, 0.88848395, 0.014690841), p[63], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80582157, 0.80909455, -0.0020803386), p[64], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79843536, 0.80003067, 0.80212268), p[65], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79445277, 0.79927926, 0.80224222), p[66], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89409415, 0.80061518, 0.80549497), p[67], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77378082, 0.89249621, 0.8042665), p[68], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80600986, 0.80995695, 0.80271112), p[69], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79978452, 0.80160908, 1.6005167), p[70], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79847858, 0.80007324, 1.5986022), p[71], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89532462, 0.79583362, 1.6015424), p[72], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.78142937, 0.89554812, 1.5995876), p[73], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80801836, 0.81101408, 1.600527), p[74], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80285082, 1.6024665, 0.00075658535), p[75], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80189366, 1.6010496, 0.0016871161), p[76], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89824818, 1.6009935, -0.006956627), p[77], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.78058391, 1.6954436, 0.0054224398), p[78], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.81065214, 1.6122279, 0.00043150321), p[79], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80212713, 1.6012727, 0.79583605), p[80], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79816623, 1.6017889, 0.79738371), p[81], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89539911, 1.5997901, 0.8172943), p[82], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77857869, 1.694035, 0.7975505), p[83], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80956501, 1.6110101, 0.79830804), p[84], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.7992246, 1.6003456, 1.5989158), p[85], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.79816797, 1.5998807, 1.5979427), p[86], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.89472482, 1.6025392, 1.6050162), p[87], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.77366676, 1.6921049, 1.589464), p[88], TOL);
ASSERT_EQUAL_VEC(Vec3( 0.80668582, 1.6103682, 1.5985583), p[89], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6018461, -0.00041508242, 0.0033721932), p[90], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6024467, -0.0020852138, 0.0028925909), p[91], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6968702, -0.00036335958, 0.014893386), p[92], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5785034, 0.092129595, -0.0039021765), p[93], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6094929, 0.009462798, 0.0038252304), p[94], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6014409, 0.0017635208, 0.79673787), p[95], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5993737, -0.00068558795, 0.79694993), p[96], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6970452, 0.0026916419, 0.8013502), p[97], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5762634, 0.093961686, 0.80202057), p[98], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6089538, 0.011697928, 0.79779344), p[99], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5979928, 0.002452089, 1.5987178), p[100], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5960886, 0.0040539637, 1.5969176), p[101], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6931939, -0.0045515828, 1.6057901), p[102], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5805546, 0.096519704, 1.6018017), p[103], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6062883, 0.011739785, 1.5998012), p[104], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6001142, 0.80250915, -7.7946734e-06), p[105], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6006025, 0.79846627, -0.0013688965), p[106], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6955081, 0.80123118, 0.0077822584), p[107], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5767785, 0.89514216, 0.0060660484), p[108], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6078011, 0.81225461, 0.0014711603), p[109], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6007701, 0.79882407, 0.80081999), p[110], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5985657, 0.79386367, 0.80234737), p[111], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6963725, 0.79626947, 0.80481689), p[112], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5795222, 0.89189174, 0.79380174), p[113], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.608702, 0.80847971, 0.80049768), p[114], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5994516, 0.7982202, 1.5972756), p[115], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5973651, 0.7975011, 1.5995656), p[116], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6947817, 0.79802711, 1.6059044), p[117], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5753545, 0.89083413, 1.5993514), p[118], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6070505, 0.80807935, 1.5984175), p[119], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5956633, 1.6016008, 0.0042085051), p[120], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5958491, 1.6011046, 0.0043274523), p[121], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6903928, 1.5897705, 0.011186024), p[122], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5842502, 1.695412, -0.011007606), p[123], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6045512, 1.6103463, 0.0033296391), p[124], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6019429, 1.5992615, 0.79795125), p[125], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6024851, 1.5975188, 0.79844451), p[126], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6974452, 1.5928404, 0.7973163), p[127], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5842436, 1.6930615, 0.80506611), p[128], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6102427, 1.6085828, 0.7986425), p[129], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6017066, 1.5948476, 1.6018311), p[130], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5993111, 1.5947857, 1.602598), p[131], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.697424, 1.594611, 1.6011635), p[132], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.5779522, 1.6875457, 1.6040914), p[133], TOL);
ASSERT_EQUAL_VEC(Vec3( 1.6093834, 1.6047111, 1.602001), p[134], TOL);
}
int main(int argc, char* argv[]) { int main(int argc, char* argv[]) {
try { try {
registerKernelFactories();
Platform& platform = initializePlatform(argc, argv); Platform& platform = initializePlatform(argc, argv);
testWaterBox(platform); testWaterBox(platform);
double maxDrudeDistance = 0.005; double maxDrudeDistance = 0.005;
...@@ -296,6 +593,7 @@ int main(int argc, char* argv[]) { ...@@ -296,6 +593,7 @@ int main(int argc, char* argv[]) {
ASSERT(observedDrudeDistance > maxDrudeDistance); ASSERT(observedDrudeDistance > maxDrudeDistance);
observedDrudeDistance = testWaterBoxWithHardWallConstraint(platform, maxDrudeDistance); observedDrudeDistance = testWaterBoxWithHardWallConstraint(platform, maxDrudeDistance);
ASSERT(observedDrudeDistance < maxDrudeDistance); ASSERT(observedDrudeDistance < maxDrudeDistance);
testPositionsAfterShortRun(platform);
} }
catch(const exception& e) { catch(const exception& e) {
cout << "exception: " << e.what() << endl; cout << "exception: " << e.what() << endl;
......
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