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37 * This implements basic nblib utility tests
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
44 #include <gtest/gtest.h>
46 #include "nblib/gmxcalculatorcpu.h"
47 #include "nblib/kerneloptions.h"
48 #include "nblib/simulationstate.h"
49 #include "nblib/tests/testhelpers.h"
50 #include "nblib/tests/testsystems.h"
51 #include "gromacs/utility/arrayref.h"
59 TEST(NBlibTest, GmxForceCalculatorCanCompute)
61 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::GROMOS43A1);
62 SimulationState simState = argonSystemBuilder.setupSimulationState();
63 NBKernelOptions options = NBKernelOptions();
64 options.nbnxmSimd = SimdKernels::SimdNo;
66 std::unique_ptr<GmxNBForceCalculatorCpu> gmxForceCalculator =
67 setupGmxForceCalculatorCpu(simState.topology(), options);
68 gmxForceCalculator->updatePairlist(simState.coordinates(), simState.box());
70 EXPECT_NO_THROW(gmxForceCalculator->compute(simState.coordinates(), simState.box(), simState.forces()));
73 TEST(NBlibTest, ArgonVirialsAreCorrect)
75 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::OPLSA);
76 SimulationState simState = argonSystemBuilder.setupSimulationState();
77 NBKernelOptions options = NBKernelOptions();
78 options.nbnxmSimd = SimdKernels::SimdNo;
79 std::unique_ptr<GmxNBForceCalculatorCpu> gmxForceCalculator =
80 setupGmxForceCalculatorCpu(simState.topology(), options);
81 gmxForceCalculator->updatePairlist(simState.coordinates(), simState.box());
83 std::vector<real> virialArray(9, 0.0);
85 gmxForceCalculator->compute(simState.coordinates(), simState.box(), simState.forces(), virialArray);
87 RefDataChecker virialsOutputTest(1e-7);
88 virialsOutputTest.testArrays<real>(virialArray, "Virials");
91 TEST(NBlibTest, ArgonEnergiesAreCorrect)
93 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::OPLSA);
94 SimulationState simState = argonSystemBuilder.setupSimulationState();
95 NBKernelOptions options = NBKernelOptions();
96 options.nbnxmSimd = SimdKernels::SimdNo;
97 std::unique_ptr<GmxNBForceCalculatorCpu> gmxForceCalculator =
98 setupGmxForceCalculatorCpu(simState.topology(), options);
99 gmxForceCalculator->updatePairlist(simState.coordinates(), simState.box());
101 // number of energy kinds is 5: COULSR, LJSR, BHAMSR, COUL14, LJ14,
102 std::vector<real> energies(5, 0.0);
104 gmxForceCalculator->compute(
105 simState.coordinates(), simState.box(), simState.forces(), gmx::ArrayRef<real>{}, energies);
107 RefDataChecker energiesOutputTest(5e-5);
108 energiesOutputTest.testArrays<real>(energies, "Argon energies");
111 TEST(NBlibTest, SpcMethanolEnergiesAreCorrect)
113 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
114 SimulationState simState = spcMethanolSystemBuilder.setupSimulationState();
115 NBKernelOptions options = NBKernelOptions();
116 options.nbnxmSimd = SimdKernels::SimdNo;
117 std::unique_ptr<GmxNBForceCalculatorCpu> gmxForceCalculator =
118 setupGmxForceCalculatorCpu(simState.topology(), options);
119 gmxForceCalculator->updatePairlist(simState.coordinates(), simState.box());
121 // number of energy kinds is 5: COULSR, LJSR, BHAMSR, COUL14, LJ14,
122 std::vector<real> energies(5, 0.0);
124 gmxForceCalculator->compute(
125 simState.coordinates(), simState.box(), simState.forces(), gmx::ArrayRef<real>{}, energies);
127 RefDataChecker energiesOutputTest(5e-5);
128 energiesOutputTest.testArrays<real>(energies, "SPC-methanol energies");