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Add constraints test with multiple molecules
authorArtem Zhmurov <zhmurov@gmail.com>
Wed, 6 Oct 2021 16:54:32 +0000 (16:54 +0000)
committerAndrey Alekseenko <al42and@gmail.com>
Wed, 6 Oct 2021 16:54:32 +0000 (16:54 +0000)
In the GPU code, there is a complex logic of splitting constraints
over the thread blocks so that no coupled constraints land in
different thread blocks. To test this logic, we need the system with
more atoms than the size of the thread block. This adds such a system
to the unit test. Three atom molecule is taken as a base system since
the number of threads in a block is usually a power of 2, hence not
a multiple of 3.

src/gromacs/mdlib/tests/constr.cpp patch | blob | history
src/gromacs/mdlib/tests/refdata/WithParameters_ConstraintsTest_SatisfiesConstraints_12.xml [new file with mode: 0644] patch | blob
src/gromacs/mdlib/tests/refdata/WithParameters_ConstraintsTest_SatisfiesConstraints_13.xml [new file with mode: 0644] patch | blob

diff --git a/src/gromacs/mdlib/tests/constr.cpp b/src/gromacs/mdlib/tests/constr.cpp
index 60dd5df617e9aa8f6573797d3be142422f8673fa..40d8124f3e1ed55159ce7aac5afa7bc4c89c25ac 100644 (file)
--- a/src/gromacs/mdlib/tests/constr.cpp
+++ b/src/gromacs/mdlib/tests/constr.cpp
@@ -295,6 +295,76 @@ const std::vector<ConstraintsTestSystem> c_constraintsTestSystemList = [] {
         constraintsTestSystemList.emplace_back(constraintsTestSystem);
     }
 
+    {
+        ConstraintsTestSystem singleMolecule;
+
+        singleMolecule.title         = "three atoms, connected longitudinally (e.g. CH2)";
+        singleMolecule.numAtoms      = 3;
+        singleMolecule.masses        = { 1.0, 12.0, 16.0 };
+        singleMolecule.constraints   = { 0, 0, 1, 1, 1, 2 };
+        singleMolecule.constraintsR0 = { 0.1, 0.2 };
+
+        real oneTenthOverSqrtTwo    = 0.1_real / std::sqrt(2.0_real);
+        real twoTenthsOverSqrtThree = 0.2_real / std::sqrt(3.0_real);
+
+        singleMolecule.x = { { oneTenthOverSqrtTwo, oneTenthOverSqrtTwo, 0.0 },
+                             { 0.0, 0.0, 0.0 },
+                             { twoTenthsOverSqrtThree, twoTenthsOverSqrtThree, twoTenthsOverSqrtThree } };
+
+        singleMolecule.xPrime = { { 0.08, 0.07, 0.01 }, { -0.02, 0.01, -0.02 }, { 0.10, 0.12, 0.11 } };
+
+        singleMolecule.v = { { 1.0, 0.0, 0.0 }, { 0.0, 1.0, 0.0 }, { 0.0, 0.0, 1.0 } };
+
+        // 150 molecules is 300 constraints, which is larger than the thread block of 256 we are currently using
+        const int numMolecules = 150;
+
+        ConstraintsTestSystem constraintsTestSystem;
+
+        constraintsTestSystem.title    = "system of many molecules";
+        constraintsTestSystem.numAtoms = numMolecules * singleMolecule.numAtoms;
+
+        constraintsTestSystem.masses.resize(numMolecules * singleMolecule.numAtoms);
+        constraintsTestSystem.x.resize(numMolecules * singleMolecule.numAtoms);
+        constraintsTestSystem.xPrime.resize(numMolecules * singleMolecule.numAtoms);
+        constraintsTestSystem.v.resize(numMolecules * singleMolecule.numAtoms);
+
+        constraintsTestSystem.constraints.resize(numMolecules * singleMolecule.constraints.size());
+
+        for (int mol = 0; mol < numMolecules; mol++)
+        {
+            int offsetAtoms = mol * singleMolecule.numAtoms;
+            for (int i = 0; i < singleMolecule.numAtoms; i++)
+            {
+                constraintsTestSystem.masses[offsetAtoms + i] = singleMolecule.masses[i];
+                for (int d = 0; d < DIM; d++)
+                {
+                    constraintsTestSystem.x[offsetAtoms + i][d]      = singleMolecule.x[i][d];
+                    constraintsTestSystem.xPrime[offsetAtoms + i][d] = singleMolecule.xPrime[i][d];
+                    constraintsTestSystem.v[offsetAtoms + i][d]      = singleMolecule.v[i][d];
+                }
+            }
+            int offsetConstraints = mol * singleMolecule.constraints.size();
+            constraintsTestSystem.constraints[offsetConstraints + 0] = singleMolecule.constraints[0];
+            constraintsTestSystem.constraints[offsetConstraints + 1] =
+                    singleMolecule.constraints[1] + offsetAtoms;
+            constraintsTestSystem.constraints[offsetConstraints + 2] =
+                    singleMolecule.constraints[2] + offsetAtoms;
+            constraintsTestSystem.constraints[offsetConstraints + 3] = singleMolecule.constraints[3];
+            constraintsTestSystem.constraints[offsetConstraints + 4] =
+                    singleMolecule.constraints[4] + offsetAtoms;
+            constraintsTestSystem.constraints[offsetConstraints + 5] =
+                    singleMolecule.constraints[5] + offsetAtoms;
+        }
+
+        constraintsTestSystem.constraintsR0.resize(singleMolecule.constraintsR0.size());
+        for (unsigned long i = 0; i < singleMolecule.constraintsR0.size(); i++)
+        {
+            constraintsTestSystem.constraintsR0[i] = singleMolecule.constraintsR0[i];
+        }
+
+        constraintsTestSystemList.emplace_back(constraintsTestSystem);
+    }
+
     return constraintsTestSystemList;
 }();
 
diff --git a/src/gromacs/mdlib/tests/refdata/WithParameters_ConstraintsTest_SatisfiesConstraints_12.xml b/src/gromacs/mdlib/tests/refdata/WithParameters_ConstraintsTest_SatisfiesConstraints_12.xml
new file mode 100644 (file)
index 0000000..38c0fd9
--- /dev/null
+++ b/src/gromacs/mdlib/tests/refdata/WithParameters_ConstraintsTest_SatisfiesConstraints_12.xml
@@ -0,0 +1,4521 @@
+<?xml version="1.0"?>
+<?xml-stylesheet type="text/xsl" href="referencedata.xsl"?>
+<ReferenceData>
+  <Sequence Name="FinalPositions">
+    <Int Name="Length">450</Int>
+    <Atom>
+      <Real Name="XX">0.068317376</Real>
+      <Real Name="YY">0.058317374</Real>
+      <Real Name="ZZ">0.0099999998</Real>
+    </Atom>
+    <Atom>
+      <Real Name="XX">-0.016634544</Real>
+      <Real Name="YY">0.013365454</Real>
+      <Real Name="ZZ">-0.017608097</Real>
+    </Atom>
+    <Atom>
+      <Real Name="XX">0.098206073</Real>
+      <Real Name="YY">0.11820607</Real>
+      <Real Name="ZZ">0.10820607</Real>
+    </Atom>
+    <Atom>
+      <Real Name="XX">0.068317376</Real>
+      <Real Name="YY">0.058317374</Real>
+      <Real Name="ZZ">0.0099999998</Real>
+    </Atom>
+    <Atom>
+      <Real Name="XX">-0.016634544</Real>
+      <Real Name="YY">0.013365454</Real>
+      <Real Name="ZZ">-0.017608097</Real>
+    </Atom>
+    <Atom>
+      <Real Name="XX">0.098206073</Real>
+      <Real Name="YY">0.11820607</Real>
+      <Real Name="ZZ">0.10820607</Real>
+    </Atom>
+    <Atom>
+      <Real Name="XX">0.068317376</Real>
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+      <Real Name="XX">-0.016634544</Real>
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+      <Real Name="XX">0.068317376</Real>
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+      <Real Name="XX">-0.016634544</Real>
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+      <Real Name="XX">0.098206073</Real>
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new file mode 100644 (file)
index 0000000..38c0fd9
--- /dev/null
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Local GROMACS mirror with custom stuff