Merge pull request #298 from ludwig-cf/fix-issue-210

Separate symmetric and fluctuations and test
ludwig-cf · Apr 30, 2024 · 1810bf3 · 1810bf3
2 parents 4367aae + a520617
commit 1810bf3
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Showing 3 changed files with 308 additions and 11 deletions.
diff --git a/src/ludwig.c b/src/ludwig.c
@@ -1163,8 +1163,7 @@ int free_energy_init_rt(ludwig_t * ludwig) {
     lees_edw_info(le);
     pth_create(pe, cs, FE_FORCE_METHOD_NO_FORCE, &ludwig->pth);
   }
-  else if (strcmp(description, "symmetric") == 0 ||
-	   strcmp(description, "symmetric_noise") == 0) {
+  else if (strcmp(description, "symmetric") == 0) {
 
     phi_ch_info_t ch_options = {0};
     fe_symm_t * fe = NULL;
@@ -1175,12 +1174,79 @@ int free_energy_init_rt(ludwig_t * ludwig) {
     nhalo = 2;   /* Require stress divergence. */
     ngrad = 2;   /* \nabla^2 required */
 
-    /* Noise requires additional stencil point for Cahn Hilliard */
+    cs_nhalo_set(cs, nhalo);
+    coords_init_rt(pe, rt, cs);
+    lees_edw_create(pe, cs, info, &le);
+    lees_edw_info(le);
 
-    if (strcmp(description, "symmetric_noise") == 0) {
-      nhalo = 3;
+    {
+      field_options_t opts = field_options_ndata_nhalo(nf, nhalo);
+      io_info_args_rt(rt, RT_FATAL, "phi", IO_INFO_READ_WRITE, &opts.iodata);
+      field_create(pe, cs, le, "phi", &opts, &ludwig->phi);
+      field_grad_create(pe, ludwig->phi, ngrad, &ludwig->phi_grad);
+    }
+
+    pe_info(pe, "\n");
+    pe_info(pe, "Free energy details\n");
+    pe_info(pe, "-------------------\n\n");
+    fe_symm_create(pe, cs, ludwig->phi, ludwig->phi_grad, &fe);
+    fe_symmetric_init_rt(pe, rt, fe);
+
+    pe_info(pe, "\n");
+    pe_info(pe, "Using Cahn-Hilliard finite difference solver.\n");
+
+    rt_key_required(rt, "mobility", RT_FATAL);
+    rt_double_parameter(rt, "mobility", &value);
+    physics_mobility_set(ludwig->phys, value);
+    pe_info(pe, "Mobility M            = %12.5e\n", value);
+
+    pe_info(pe, "Order parameter noise = %3s\n", "off");
+
+    rt_int_parameter(rt, "cahn_hilliard_options_conserve",
+		     &ch_options.conserve);
+    phi_ch_create(pe, cs, le, &ch_options, &ludwig->pch);
+
+    /* Force */
+
+    {
+      fe_force_method_enum_t method = fe_force_method_default();
+
+      fe_force_method_rt_messages(rt, RT_INFO);
+      fe_force_method_rt(rt, RT_FATAL, &method);
+
+      /* The following are supported */
+      switch (method) {
+      case FE_FORCE_METHOD_NO_FORCE:
+      case FE_FORCE_METHOD_STRESS_DIVERGENCE:
+      case FE_FORCE_METHOD_PHI_GRADMU:
+      case FE_FORCE_METHOD_PHI_GRADMU_CORRECTION:
+	break;
+      case FE_FORCE_METHOD_RELAXATION_SYMM:
+	fe->super.use_stress_relaxation = 1;
+	break;
+      default:
+	pe_fatal(pe, "symmetric free energy force_method not available\n");
+      }
+
+      pth_create(pe, cs, method, &ludwig->pth);
+      pe_info(pe, "Force calculation:      %s\n",
+	      fe_force_method_to_string(method));
     }
 
+    ludwig->fe_symm = fe;
+    ludwig->fe = (fe_t *) fe;
+  }
+  else if (strcmp(description, "symmetric_noise") == 0) {
+
+    phi_ch_info_t ch_options = {0};
+    fe_symm_t * fe = NULL;
+
+    /* Symmetric via finite difference plus isothermal fluctuations */
+
+    nf = 1;      /* 1 scalar order parameter */
+    nhalo = 3;   /* Additional point cf no noise */
+    ngrad = 2;   /* \nabla^2 required */
+
     cs_nhalo_set(cs, nhalo);
     coords_init_rt(pe, rt, cs);
     lees_edw_create(pe, cs, info, &le);
@@ -1217,12 +1283,9 @@ int free_energy_init_rt(ludwig_t * ludwig) {
     pe_info(pe, "Order parameter noise = %3s\n",
 	    (noise_on == 0) ? "off" : " on");
 
-    if (noise_on) {
-      noise_create(pe, cs, &ludwig->noise_phi);
-      noise_init(ludwig->noise_phi, 0);
-      noise_present_set(ludwig->noise_phi, NOISE_PHI, noise_on);
-      if (nhalo != 3) pe_fatal(pe, "Fluctuations: use symmetric_noise\n");
-    }
+    noise_create(pe, cs, &ludwig->noise_phi);
+    noise_init(ludwig->noise_phi, 0);
+    noise_present_set(ludwig->noise_phi, NOISE_PHI, noise_on);
 
     /* Force */
 

diff --git a/tests/regression/d3q19-short/serial-spin-fd3.inp b/tests/regression/d3q19-short/serial-spin-fd3.inp
@@ -0,0 +1,86 @@
+##############################################################################
+#
+#  Symmetric with noise (smoke test)
+#
+##############################################################################
+
+##############################################################################
+#
+#  Run duration
+#
+###############################################################################
+
+N_cycles 10
+
+##############################################################################
+#
+#  System
+#
+##############################################################################
+
+size 16_16_16
+grid 2_2_2
+
+##############################################################################
+#
+#  Fluid parameters
+#
+##############################################################################
+
+viscosity 0.00625
+
+##############################################################################
+#
+#  Free energy parameters
+#
+###############################################################################
+
+free_energy        symmetric_noise
+
+symmetric_a        -0.00625
+symmetric_b         0.00625
+symmetric_kappa     0.004
+
+phi0                0.0
+phi_initialisation  spinodal
+mobility            1.25
+
+fd_gradient_calculation   3d_7pt_fluid
+fd_advection_scheme_order 2
+fd_phi_fluctuations       yes
+
+###############################################################################
+#
+#  Colloid parameters
+#
+###############################################################################
+
+colloid_init        no_colloids
+
+###############################################################################
+#
+#  Periodic conditions / boundaries
+#
+###############################################################################
+
+boundary_walls 0_0_0
+periodicity    1_1_1
+
+###############################################################################
+#
+#  Output frequency and type
+#
+###############################################################################
+
+freq_statistics 10
+config_at_end   no
+
+###############################################################################
+#
+#  Miscellaneous
+#
+#  random_seed  +ve integer is the random number generator seed
+#
+###############################################################################
+
+random_seed 8361235
diff --git a/tests/regression/d3q19-short/serial-spin-fd3.log b/tests/regression/d3q19-short/serial-spin-fd3.log
@@ -0,0 +1,148 @@
+Welcome to: Ludwig v0.21.0 (Serial version running on 1 process)
+Git commit: 4367aaec6f44b221cfd6496a16191aea625f54b9
+
+Start time: Tue Apr 30 11:25:56 2024
+
+Compiler:
+  name:           Gnu 13.2.0
+  version-string: 13.2.0
+  options:        -O -g -Wall
+
+Note assertions via standard C assert() are on.
+
+Target thread model: OpenMP.
+OpenMP threads: 1; maximum number of threads: 11.
+
+Read 20 user parameters from input
+
+System details
+--------------
+System size:    16 16 16
+Decomposition:  1 1 1
+Local domain:   16 16 16
+Periodic:       1 1 1
+Halo nhalo:     3
+Reorder:        true
+Initialised:    1
+
+Free energy details
+-------------------
+
+Symmetric phi^4 free energy selected.
+
+Parameters:
+Bulk parameter A      = -6.25000e-03
+Bulk parameter B      =  6.25000e-03
+Surface penalty kappa =  4.00000e-03
+Surface tension       =  4.71405e-03
+Interfacial width     =  1.13137e+00
+
+Using Cahn-Hilliard finite difference solver.
+Mobility M            =  1.25000e+00
+Order parameter noise = off
+Force calculation:      stress_divergence
+
+System properties
+----------------
+Mean fluid density:           1.00000e+00
+Shear viscosity               6.25000e-03
+Bulk viscosity                6.25000e-03
+Temperature                   0.00000e+00
+External body force density   0.00000e+00  0.00000e+00  0.00000e+00
+External E-field amplitude    0.00000e+00  0.00000e+00  0.00000e+00
+External E-field frequency    0.00000e+00
+External magnetic field       0.00000e+00  0.00000e+00  0.00000e+00
+
+Lattice Boltzmann distributions
+-------------------------------
+Model:            d3q19  
+SIMD vector len:  1
+Number of sets:   1
+Halo type:        lb_halo_target (full halo)
+Input format:     binary
+Output format:    binary
+I/O grid:         1 1 1
+
+Lattice Boltzmann collision
+---------------------------
+Relaxation time scheme:   M10
+Hydrodynamic modes:       on
+Ghost modes:              on
+Isothermal fluctuations:  off
+Shear relaxation time:    5.18750e-01
+Bulk relaxation time:     5.18750e-01
+Ghost relaxation time:    1.00000e+00
+[User   ] Random number seed: 8361235
+
+Hydrodynamics
+-------------
+Hydrodynamics: on
+
+Order parameter I/O
+-------------------
+Order parameter I/O format:   
+I/O decomposition:            1 1 1
+
+Advection scheme order: 2
+Initialising phi for spinodal
+Gradient calculation: 3d_7pt_fluid
+Initial conditions.
+
+Scalars - total mean variance min max
+[rho]        4096.00  1.00000000000  2.2204460e-16  1.00000000000  1.00000000000
+[phi] -2.2941536e+00 -5.6009608e-04 8.3652803e-04 -4.9986867e-02 4.9997941e-02
+
+Free energy density - timestep total fluid
+[fed]              0 -1.2851398593e-07 -1.2851398593e-07
+
+Momentum - x y z
+[total   ]  0.0000000e+00  0.0000000e+00  0.0000000e+00
+[fluid   ]  0.0000000e+00  0.0000000e+00  0.0000000e+00
+
+Starting time step loop.
+
+Scalars - total mean variance min max
+[rho]        4096.00  1.00000000000  6.7551964e-11  0.99997188903  1.00002775664
+[phi] -2.2941536e+00 -5.6009608e-04 1.7010997e-04 -4.2252688e-02 3.9099621e-02
+
+Free energy density - timestep total fluid
+[fed]             10 -3.1541409019e-08 -3.1541409019e-08
+
+Momentum - x y z
+[total   ]  5.3634180e-14 -2.8865799e-15 -1.4536983e-15
+[fluid   ]  5.3634180e-14 -2.8865799e-15 -1.4536983e-15
+
+Velocity - x y z
+[minimum ] -1.5349217e-05 -1.7270731e-05 -1.8791915e-05
+[maximum ]  1.7342312e-05  1.6978872e-05  1.5340738e-05
+
+Completed cycle 10
+
+Timer resolution: 1e-06 second
+
+Timer statistics
+             Section:       tmin       tmax      total
+               Total:      0.057      0.057      0.057   0.057128 (1 call)
+      Time step loop:      0.005      0.006      0.054   0.005408 (10 calls)
+         Propagation:      0.001      0.001      0.006   0.000613 (10 calls)
+    Propagtn (krnl) :      0.001      0.001      0.006   0.000613 (10 calls)
+           Collision:      0.002      0.002      0.016   0.001630 (10 calls)
+   Collision (krnl) :      0.002      0.002      0.016   0.001629 (10 calls)
+       Lattice halos:      0.000      0.000      0.002   0.000248 (10 calls)
+       phi gradients:      0.000      0.000      0.004   0.000400 (10 calls)
+    phi grad (krnl) :      0.000      0.000      0.003   0.000266 (11 calls)
+           phi halos:      0.000      0.000      0.001   0.000132 (10 calls)
+            -> irecv:      0.000      0.000      0.000   0.000000 (21 calls)
+             -> pack:      0.000      0.000      0.002   0.000077 (21 calls)
+            -> isend:      0.000      0.000      0.000   0.000000 (21 calls)
+          -> waitall:      0.000      0.000      0.000   0.000000 (21 calls)
+           -> unpack:      0.000      0.000      0.002   0.000075 (21 calls)
+                 BBL:      0.000      0.000      0.000   0.000000 (10 calls)
+   Force calculation:      0.001      0.001      0.014   0.001405 (10 calls)
+   Phi force (krnl) :      0.001      0.001      0.011   0.001113 (10 calls)
+          phi update:      0.001      0.001      0.009   0.000878 (10 calls)
+     Advectn (krnl) :      0.000      0.000      0.004   0.000432 (10 calls)
+ Advectn BCS (krnl) :      0.000      0.000      0.000   0.000044 (10 calls)
+Diagnostics / output:      0.000      0.001      0.001   0.000121 (10 calls)
+End time: Tue Apr 30 11:25:56 2024
+Ludwig finished normally.