Merge pull request lammps#4077 from akohlmey/fix_ewald_const_issue

Fix compilation issue for some pair styles using ewald_const.h
akohlmey · Feb 13, 2024 · 254a849 · 254a849
2 parents c6a8f1f + 5b645b6
commit 254a849
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Showing 15 changed files with 51 additions and 90 deletions.
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
@@ -428,6 +428,7 @@ if(BUILD_OMP)
       (CMAKE_CXX_COMPILER_ID STREQUAL "IntelLLVM") OR (CMAKE_CXX_COMPILER_ID STREQUAL "XLClang") OR
       ((CMAKE_CXX_COMPILER_ID STREQUAL "AppleClang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
       ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "CrayClang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
       ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
     # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
     # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.

diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -16,6 +16,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "kspace.h"
 #include "math_const.h"
@@ -29,16 +30,9 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using namespace MathConst;
 
-static constexpr double EWALD_F = 1.12837917;
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 PairLJClass2CoulLong::PairLJClass2CoulLong(LAMMPS *lmp) : Pair(lmp)

diff --git a/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp b/src/EXTRA-PAIR/pair_lj_cut_coul_dsf.cpp
@@ -22,6 +22,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
@@ -32,15 +33,9 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using namespace MathConst;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 PairLJCutCoulDSF::PairLJCutCoulDSF(LAMMPS *lmp) : Pair(lmp)

diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -20,6 +20,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "gpu_extra.h"
 #include "math_const.h"
@@ -29,14 +30,8 @@
 
 #include <cmath>
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using MathConst::MY_PIS;
 
 // External functions from cuda library for atom decomposition

diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -20,6 +20,7 @@
 #include "atom.h"
 #include "domain.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "gpu_extra.h"
 #include "math_const.h"
@@ -30,15 +31,9 @@
 #include <cmath>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using MathConst::MY_PIS;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 // External functions from cuda library for atom decomposition
 
 int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1, double **host_lj2,

diff --git a/src/KOKKOS/pair_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_coul_dsf_kokkos.cpp
@@ -21,6 +21,7 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "kokkos.h"
 #include "math_const.h"
@@ -32,15 +33,9 @@
 #include <cmath>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using namespace MathConst;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>

diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -21,6 +21,7 @@
 #include "atom_kokkos.h"
 #include "atom_masks.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "kokkos.h"
 #include "math_const.h"
@@ -35,15 +36,9 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using MathConst::MY_PIS;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 template<class DeviceType>

diff --git a/src/OPENMP/pair_coul_dsf_omp.cpp b/src/OPENMP/pair_coul_dsf_omp.cpp
@@ -13,26 +13,24 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
 #include "pair_coul_dsf_omp.h"
-#include <cmath>
+
 #include "atom.h"
 #include "comm.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "neigh_list.h"
+#include "math_const.h"
 
+#include "omp_compat.h"
 #include "suffix.h"
-#include "math_const.h"
+
+#include <cmath>
+
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using MathConst::MY_PIS;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 PairCoulDSFOMP::PairCoulDSFOMP(LAMMPS *lmp) :

diff --git a/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp b/src/OPENMP/pair_lj_cut_coul_dsf_omp.cpp
@@ -17,6 +17,7 @@
 
 #include "atom.h"
 #include "comm.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "math_const.h"
 #include "neigh_list.h"
@@ -27,15 +28,9 @@
 #include "omp_compat.h"
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using MathConst::MY_PIS;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 PairLJCutCoulDSFOMP::PairLJCutCoulDSFOMP(LAMMPS *lmp) :

diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp
@@ -13,23 +13,24 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
 #include "pair_lj_cut_tip4p_long_omp.h"
-#include <cmath>
+
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "ewald_const.h"
-#include "force.h"
-#include "neighbor.h"
+#include "domain.h"
 #include "error.h"
 #include "ewald_const.h"
+#include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
-
+#include "neighbor.h"
 #include "suffix.h"
-using namespace LAMMPS_NS;
 
+#include <cmath>
+
+#include "omp_compat.h"
+
+using namespace LAMMPS_NS;
 using namespace EwaldConst;
 
 /* ---------------------------------------------------------------------- */

diff --git a/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp b/src/OPENMP/pair_lj_cut_tip4p_long_soft_omp.cpp
@@ -13,22 +13,23 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "pair_lj_cut_tip4p_long_soft_omp.h"
+
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "ewald_const.h"
-#include "force.h"
-#include "neighbor.h"
+#include "domain.h"
 #include "error.h"
 #include "ewald_const.h"
+#include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
-
+#include "neighbor.h"
 #include "suffix.h"
 
+#include <cmath>
+
+#include "omp_compat.h"
+
 using namespace LAMMPS_NS;
 using namespace EwaldConst;
 

diff --git a/src/OPENMP/pair_tip4p_long_omp.cpp b/src/OPENMP/pair_tip4p_long_omp.cpp
@@ -13,22 +13,23 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "pair_tip4p_long_omp.h"
+
 #include "atom.h"
-#include "domain.h"
 #include "comm.h"
-#include "ewald_const.h"
-#include "force.h"
-#include "neighbor.h"
+#include "domain.h"
 #include "error.h"
 #include "ewald_const.h"
+#include "force.h"
 #include "memory.h"
 #include "neigh_list.h"
-
+#include "neighbor.h"
 #include "suffix.h"
 
+#include <cmath>
+
+#include "omp_compat.h"
+
 using namespace LAMMPS_NS;
 using namespace EwaldConst;
 

diff --git a/src/KSPACE/ewald_const.h → src/ewald_const.h b/src/KSPACE/ewald_const.h → src/ewald_const.h
diff --git a/src/pair_coul_dsf.cpp b/src/pair_coul_dsf.cpp
@@ -21,6 +21,7 @@
 #include "atom.h"
 #include "comm.h"
 #include "error.h"
+#include "ewald_const.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
@@ -31,15 +32,9 @@
 #include <cstring>
 
 using namespace LAMMPS_NS;
+using namespace EwaldConst;
 using namespace MathConst;
 
-static constexpr double EWALD_P = 0.3275911;
-static constexpr double A1 = 0.254829592;
-static constexpr double A2 = -0.284496736;
-static constexpr double A3 = 1.421413741;
-static constexpr double A4 = -1.453152027;
-static constexpr double A5 = 1.061405429;
-
 /* ---------------------------------------------------------------------- */
 
 PairCoulDSF::PairCoulDSF(LAMMPS *lmp) : Pair(lmp) {}

diff --git a/src/version.h b/src/version.h
@@ -1,2 +1,2 @@
 #define LAMMPS_VERSION "7 Feb 2024"
-#define LAMMPS_UPDATE "Development"
+#define LAMMPS_UPDATE "Update 1"