Merge branch 'develop' into fix/atkins12/use-dual-and-state-interfaces

.gitlab-ci.yml

@@ -32,7 +32,7 @@ variables:
     # integration tests
     - echo -e "section_start:$(date +%s):src_build_and_unit_test\r\e[0K
       Source Build and Unit Tests ${CI_PROJECT_NAME}"
-    - ${ALLOC_COMMAND} scripts/gitlab/build_and_test.sh
+    - ./scripts/gitlab/build_and_test.sh
     - echo -e "section_end:$(date +%s):src_build_and_unit_test\r\e[0K"
   artifacts:
     expire_in: 2 weeks
@@ -65,10 +65,9 @@ variables:
     reports:
       junit: ${FULL_BUILD_ROOT}/${SYS_TYPE}/*/_serac_build_and_test_*/build-*/junit.xml
 
-# This is where jobs are included for each machine
+# This is where jobs are included for each system
 include:
-  - local: .gitlab/build_lassen.yml
-  # Note: Cannot move to ruby until users have access to eng bank
-  - local: .gitlab/build_quartz.yml
+  - local: .gitlab/build_blueos.yml
+  - local: .gitlab/build_toss4.yml
   - project: 'lc-templates/id_tokens'
     file: 'id_tokens.yml'

.gitlab/build_lassen.yml → .gitlab/build_blueos.yml

@@ -1,17 +1,17 @@
 ####
-# This is the share configuration of jobs for lassen
-.on_lassen:
+# This is the share configuration of jobs for blueos
+.on_blueos:
   variables:
     SCHEDULER_PARAMETERS: -nnodes ${ALLOC_NODES} -W ${ALLOC_TIME} -q pci -G ${ALLOC_BANK}
   tags:
     - batch
     - lassen
   rules:
-    - if: '$CI_COMMIT_BRANCH =~ /_lnone/ || $ON_LASSEN == "OFF"' #run except if ...
+    - if: '$CI_COMMIT_BRANCH =~ /_lnone/ || $ON_BLUEOS == "OFF"' #run except if ...
       when: never
     - when: on_success
   before_script:
-    # python3.8 is needed on lassen to avoid trampling on the x86 clingo wheel
+    # python3.8 is needed on blueos to avoid trampling on the x86 clingo wheel
     - module load python/3.8
     # CMake >= 3.17 is needed for FindCUDAToolkit with caliper
     # We could also extract the CMake executable location from the hostconfig in common_build_functions
@@ -29,32 +29,32 @@
 
 ####
 # Template
-.src_build_on_lassen:
-  extends: [.src_build_script, .on_lassen, .src_workflow]
+.src_build_on_blueos:
+  extends: [.src_build_script, .on_blueos, .src_workflow]
   needs: []
 
-.full_build_on_lassen:
-  extends: [.full_build_script, .on_lassen, .full_workflow]
+.full_build_on_blueos:
+  extends: [.full_build_script, .on_blueos, .full_workflow]
   needs: []
 
 ####
 # Build jobs
-lassen-clang_10_0_1-src:
+blueos-clang_10_0_1-src:
   variables:
     COMPILER: "clang@10.0.1"
     HOST_CONFIG: "lassen-blueos_3_ppc64le_ib_p9-${COMPILER}.cmake"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON -DENABLE_DOCS=OFF"
     ALLOC_NODES: "1"
     ALLOC_TIME: "30"
-  extends: [.src_build_on_lassen, .with_cuda]
+  extends: [.src_build_on_blueos, .with_cuda]
 
 # Note: to reduce duplication SPEC is not defined here, if we move to more than one
-# spec on lassen add it back like quartz
-lassen-clang_10_0_1-full:
+# spec on blueos add it back like toss4
+blueos-clang_10_0_1-full:
   variables:
     COMPILER: "clang@10.0.1"
     HOST_CONFIG: "lassen-blueos_3_ppc64le_ib_p9-${COMPILER}.cmake"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON -DENABLE_DOCS=OFF"
     ALLOC_NODES: "1"
     ALLOC_TIME: "55"
-  extends: [.full_build_on_lassen, .with_cuda]
+  extends: [.full_build_on_blueos, .with_cuda]

.gitlab/build_quartz.yml → .gitlab/build_toss4.yml

@@ -1,6 +1,6 @@
 ####
-# This is the shared configuration of jobs for quartz
-.on_quartz:
+# This is the shared configuration of jobs for toss4
+.on_toss4:
   variables:
     # TODO Re-add eng bank to scheduler parameters once all users have the bank on ruby
     # -A ${ALLOC_BANK}
@@ -9,7 +9,7 @@
     - batch
     - ruby
   rules:
-    - if: '$CI_COMMIT_BRANCH =~ /_qnone/ || $ON_QUARTZ == "OFF"' #run except if ...
+    - if: '$CI_COMMIT_BRANCH =~ /_qnone/ || $ON_TOSS4 == "OFF"' #run except if ...
       when: never
   before_script:
     # We could also extract the CMake executable location from the hostconfig in common_build_functions
@@ -19,12 +19,12 @@
 
 ####
 # Templates
-.src_build_on_quartz:
-  extends: [.src_build_script, .on_quartz, .src_workflow]
+.src_build_on_toss4:
+  extends: [.src_build_script, .on_toss4, .src_workflow]
   needs: []
 
-.full_build_on_quartz:
-  extends: [.full_build_script, .on_quartz, .full_workflow]
+.full_build_on_toss4:
+  extends: [.full_build_script, .on_toss4, .full_workflow]
   needs: []
   before_script:
     # LC version of pip is ancient
@@ -35,57 +35,57 @@
 # Build jobs
 
 # Only run integration tests on one spec
-quartz-clang_14_0_6-src:
+toss4-clang_14_0_6-src:
   variables:
     COMPILER: "clang@14.0.6"
     HOST_CONFIG: "quartz-toss_4_x86_64_ib-${COMPILER}.cmake"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON"
     DO_INTEGRATION_TESTS: "yes"
     ALLOC_NODES: "2"
     ALLOC_TIME: "30"
-  extends: .src_build_on_quartz
+  extends: .src_build_on_toss4
 
-quartz-gcc_10_3_1-src:
+toss4-gcc_10_3_1-src:
   variables:
     COMPILER: "gcc@10.3.1"
     HOST_CONFIG: "quartz-toss_4_x86_64_ib-${COMPILER}.cmake"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON"
     ALLOC_NODES: "1"
     ALLOC_TIME: "30"
-  extends: .src_build_on_quartz
+  extends: .src_build_on_toss4
 
-quartz-gcc_10_3_1-src-no-tribol:
+toss4-gcc_10_3_1-src-no-tribol:
   variables:
     COMPILER: "gcc@10.3.1"
     HOST_CONFIG: "quartz-toss_4_x86_64_ib-${COMPILER}.cmake"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON -UTRIBOL_DIR"
     ALLOC_NODES: "1"
     ALLOC_TIME: "30"
-  extends: .src_build_on_quartz
+  extends: .src_build_on_toss4
 
-quartz-gcc_10_3_1-src-no-sundials:
+toss4-gcc_10_3_1-src-no-sundials:
   variables:
     COMPILER: "gcc@10.3.1"
     HOST_CONFIG: "quartz-toss_4_x86_64_ib-${COMPILER}.cmake"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON -USUNDIALS_DIR"
     ALLOC_NODES: "1"
     ALLOC_TIME: "20"
-  extends: .src_build_on_quartz
+  extends: .src_build_on_toss4
 
-quartz-clang_14_0_6-full:
+toss4-clang_14_0_6-full:
   variables:
     COMPILER: "clang@14.0.6"
     SPEC: "--spec=%${COMPILER}"
     ALLOC_NODES: "1"
     ALLOC_TIME: "45"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON"
-  extends: .full_build_on_quartz
+  extends: .full_build_on_toss4
 
-quartz-gcc_10_3_1-full:
+toss4-gcc_10_3_1-full:
   variables:
     COMPILER: "gcc@10.3.1"
     SPEC: "--spec=%${COMPILER}"
     ALLOC_NODES: "1"
     ALLOC_TIME: "45"
     EXTRA_CMAKE_OPTIONS: "-DENABLE_BENCHMARKS=ON"
-  extends: .full_build_on_quartz
+  extends: .full_build_on_toss4

src/serac/physics/solid_mechanics.hpp

@@ -1627,18 +1627,32 @@ class SolidMechanics<order, dim, Parameters<parameter_space...>, std::integer_se
                             displacement_, acceleration_, *parameters_[parameter_indices].state...);
       }...};
 
+  /// @brief Array functions computing the derivative of the residual with respect to each given parameter evaluated at
+  /// the previous value of state
+  /// @note This is needed so the user can ask for a specific sensitivity at runtime as opposed to it being a
+  /// template parameter.
+  std::array<
+      std::function<decltype((*residual_)(DifferentiateWRT<1>{}, 0.0, shape_displacement_, displacement_, acceleration_,
+                                          *parameters_[parameter_indices].previous_state...))(double)>,
+      sizeof...(parameter_indices)>
+      d_residual_d_previous_ = {[&](double t) {
+        return (*residual_)(DifferentiateWRT<NUM_STATE_VARS + 1 + parameter_indices>{}, t, shape_displacement_,
+                            displacement_, acceleration_, *parameters_[parameter_indices].previous_state...);
+      }...};
+
   /// @brief Solve the Quasi-static Newton system
   virtual void quasiStaticSolve(double dt)
   {
-    time_ += dt;
+    // warm start must be called prior to the time update so that the previous Jacobians can be used consistently
+    // throughout.
+    warmStartDisplacement(dt);
 
+    time_ += dt;
     // Set the ODE time point for the time-varying loads in quasi-static problems
     ode_time_point_ = time_;
 
     // this method is essentially equivalent to the 1-liner
     // u += dot(inv(J), dot(J_elim[:, dofs], (U(t + dt) - u)[dofs]));
-    warmStartDisplacement();
-
     nonlin_solver_->solve(displacement_);
   }
 
@@ -1705,17 +1719,18 @@ class SolidMechanics<order, dim, Parameters<parameter_space...>, std::integer_se
   /**
    * @brief Sets the Dirichlet BCs for the current time and computes an initial guess for parameters and displacement
    */
-  void warmStartDisplacement()
+  void warmStartDisplacement(double dt)
   {
     // Update the linearized Jacobian matrix
-    auto [r, drdu] = (*residual_)(ode_time_point_, shape_displacement_, differentiate_wrt(displacement_), acceleration_,
-                                  *parameters_[parameter_indices].state...);
+    auto [r, drdu] = (*residual_)(time_, shape_displacement_, differentiate_wrt(displacement_), acceleration_,
+                                  *parameters_[parameter_indices].previous_state...);
     J_             = assemble(drdu);
     J_e_           = bcs_.eliminateAllEssentialDofsFromMatrix(*J_);
 
     du_ = 0.0;
     for (auto& bc : bcs_.essentials()) {
-      bc.setDofs(du_, time_);
+      // apply the future boundary conditions, but use the most recent Jacobians stiffness.
+      bc.setDofs(du_, time_ + dt);
     }
 
     auto& constrained_dofs = bcs_.allEssentialTrueDofs();
@@ -1734,14 +1749,12 @@ class SolidMechanics<order, dim, Parameters<parameter_space...>, std::integer_se
       parameter_difference -= *parameters_[parameter_index].previous_state;
 
       // Compute a linearized estimate of the residual forces due to this change in parameter
-      auto drdparam        = serac::get<DERIVATIVE>(d_residual_d_[parameter_index](ode_time_point_));
+      auto drdparam        = serac::get<DERIVATIVE>(d_residual_d_previous_[parameter_index](time_));
       auto residual_update = drdparam(parameter_difference);
 
       // Flip the sign to get the RHS of the Newton update system
       // J^-1 du = - residual
-      residual_update *= -1.0;
-
-      dr_ += residual_update;
+      dr_ -= residual_update;
 
       // Save the current parameter value for the next timestep
       *parameters_[parameter_index].previous_state = *parameters_[parameter_index].state;

src/serac/physics/solid_mechanics_contact.hpp

@@ -218,15 +218,16 @@ class SolidMechanicsContact<order, dim, Parameters<parameter_space...>,
       return;
     }
 
-    time_ += dt;
+    // this method is essentially equivalent to the 1-liner
+    // u += dot(inv(J), dot(J_elim[:, dofs], (U(t + dt) - u)[dofs]));
+    // warm start for contact needs to include the previous stiffness terms associated with contact
+    // otherwise the system will interpenetrate instantly on warm-starting.
+    warmStartDisplacement(dt);
 
+    time_ += dt;
     // Set the ODE time point for the time-varying loads in quasi-static problems
     ode_time_point_ = time_;
 
-    // this method is essentially equivalent to the 1-liner
-    // u += dot(inv(J), dot(J_elim[:, dofs], (U(t + dt) - u)[dofs]));
-    warmStartDisplacement();
-
     // In general, the solution vector is a stacked (block) vector:
     //  | displacement     |
     //  | contact pressure |