Merge pull request #334 from mir-group/mpifix

Add broadcast of kernel string length
mir-group · Dec 19, 2022 · 960757e · 960757e
2 parents dd7e835 + 32457c3
commit 960757e
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Showing 5 changed files with 26 additions and 8 deletions.
diff --git a/.github/workflows/flare.yml b/.github/workflows/flare.yml
@@ -16,7 +16,8 @@ jobs:
       matrix:
         omp: [OFF, ON]
         lapack: [OFF, ON]
-    name: "(OpenMP, Lapack) ="
+        python-version: ["3.7", "3.8"]
+    name: "(OpenMP, Lapack, Python) ="
 
     # The type of runner that the job will run on
     runs-on: ubuntu-latest
@@ -30,6 +31,10 @@ jobs:
     steps:
     # Checks-out your repository under $GITHUB_WORKSPACE, so your job can access it
     - uses: actions/checkout@v2
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v4
+      with:
+        python-version: ${{ matrix.python-version }}
 
     - name: Install Sphinx and Breathe
       run: |
@@ -90,7 +95,7 @@ jobs:
     - name: Install LAMMPS
       run: |
         git clone --depth 1 https://github.com/lammps/lammps.git lammps
-        
+
         cd lammps/src
         cp pair_hybrid.* pair_lj_cut.* ..
         rm pair_*.cpp pair_*.h
@@ -103,7 +108,7 @@ jobs:
         rm KOKKOS/pair_*.*
         mv pair_kokkos.* KOKKOS/
         cd ../..
-       
+
         cd lammps_plugins
         ./install.sh $(pwd)/../lammps
         cd ..

diff --git a/lammps_plugins/compute_flare_std_atom.cpp b/lammps_plugins/compute_flare_std_atom.cpp
@@ -405,6 +405,7 @@ void ComputeFlareStdAtom::read_file(char *filename) {
   MPI_Bcast(&cutoff, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&radial_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(&cutoff_string_length, 1, MPI_INT, 0, world);
+  MPI_Bcast(&kernel_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(radial_string, radial_string_length + 1, MPI_CHAR, 0, world);
   MPI_Bcast(cutoff_string, cutoff_string_length + 1, MPI_CHAR, 0, world);
   MPI_Bcast(kernel_string, kernel_string_length + 1, MPI_CHAR, 0, world);
@@ -530,6 +531,7 @@ void ComputeFlareStdAtom::read_L_inverse(char *filename) {
   MPI_Bcast(&l_max, 1, MPI_INT, 0, world);
   MPI_Bcast(&n_kernels, 1, MPI_INT, 0, world);
   MPI_Bcast(&cutoff, 1, MPI_DOUBLE, 0, world);
+  MPI_Bcast(&kernel_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(&radial_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(&cutoff_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(radial_string, radial_string_length + 1, MPI_CHAR, 0, world);

diff --git a/lammps_plugins/kokkos/pair_flare_kokkos.cpp b/lammps_plugins/kokkos/pair_flare_kokkos.cpp
@@ -721,6 +721,12 @@ void PairFLAREKokkos<DeviceType>::coeff(int narg, char **arg)
 {
   PairFLARE::coeff(narg,arg);
 
+  if(!normalized)
+    error->all(FLERR, "for now, pair flare/kk only supports the normalized kernel");
+  if(power != 2)
+    error->all(FLERR, "for now, pair flare/kk only supports the power-2 kernel");
+  //TODO check chebyshev and quadratic
+
   n_harmonics = (l_max+1)*(l_max+1);
   n_radial = n_species * n_max;
   n_bond = n_radial * n_harmonics;
@@ -777,7 +783,7 @@ void PairFLAREKokkos<DeviceType>::init_style()
   if (memstr != NULL) {
     maxmem = std::atof(memstr) * 1.0e9;
   }
-  printf("FLARE will use up to %.2f GB of device memory, controlled by MAXMEM environment variable\n", maxmem/1.0e9);
+  if(comm->me==0 || comm->me==comm->nprocs-1) printf("FLARE will use up to %.2f GB of device memory, controlled by MAXMEM environment variable\n", maxmem/1.0e9);
 }
 
 

diff --git a/lammps_plugins/pair_flare.cpp b/lammps_plugins/pair_flare.cpp
@@ -299,6 +299,7 @@ void PairFLARE::read_file(char *filename) {
   MPI_Bcast(&cutoff, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&radial_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(&cutoff_string_length, 1, MPI_INT, 0, world);
+  MPI_Bcast(&kernel_string_length, 1, MPI_INT, 0, world);
   MPI_Bcast(radial_string, radial_string_length + 1, MPI_CHAR, 0, world);
   MPI_Bcast(cutoff_string, cutoff_string_length + 1, MPI_CHAR, 0, world);
   MPI_Bcast(kernel_string, kernel_string_length + 1, MPI_CHAR, 0, world);
@@ -357,11 +358,15 @@ void PairFLARE::read_file(char *filename) {
     cutoff_function = cos_cutoff;
 
   // Set the kernel
-  if (!strcmp(kernel_string, "NormalizedDotProduct")) {
+  if (strcmp(kernel_string, "NormalizedDotProduct") == 0) {
     normalized = true;
-  } else {
+  }
+  else if (strcmp(kernel_string, "DotProduct") == 0){
     normalized = false;
   }
+  else {
+    error->all(FLERR, "Kernel string not recognized, expected <power> <kernel string>");
+  }
 
   // Parse the beta vectors.
   memory->create(beta, beta_size * n_species, "pair:beta");

diff --git a/tests/test_lammps.py b/tests/test_lammps.py
@@ -143,7 +143,7 @@ def test_lammps_uncertainty(
     if n_species > n_types:
         pytest.skip()
 
-    if (power == 1) and ("kokkos" in os.environ.get("lmp")):
+    if (power == 1 or kernel_type=="DotProduct") and ("kokkos" in os.environ.get("lmp")):
         pytest.skip()
 
     os.chdir(rootdir)
@@ -211,7 +211,7 @@ def test_lammps_uncertainty(
 ### run
 fix fix_nve all nve
 compute unc all flare/std/atom {coeff_str}
-dump dump_all all custom 1 traj.lammps id type x y z vx vy vz fx fy fz c_unc 
+dump dump_all all custom 1 traj.lammps id type x y z vx vy vz fx fy fz c_unc
 dump_modify dump_all sort id
 thermo_style custom step temp press cpu pxx pyy pzz pxy pxz pyz ke pe etotal vol lx ly lz atoms
 thermo_modify flush yes format float %23.16g