pure cuda code built on macOS 10.13.6

Author: zhi-wang

.gitignore

@@ -6,7 +6,8 @@ docker/Dockerfile*
 docker/*.dockerfile
 
 # macOS
-.DS_STORE
+.DS_Store
+._.DS_Store
 
 # Wiki
 *.wiki

cmake/device.cmake

@@ -37,3 +37,13 @@ target_link_libraries (all.tests
    tinkerFToCpp
    ${__T9_EXTRA_LINK_FLAGS}
 )
+
+
+if (${CMAKE_SYSTEM_NAME} STREQUAL "Darwin")
+   foreach (var tinker9 all.tests)
+      add_custom_command (TARGET "${var}" POST_BUILD
+         COMMAND
+            ${CMAKE_INSTALL_NAME_TOOL} -add_rpath "${CUDA_DIR}/lib" "${var}"
+      )
+   endforeach ()
+endif ()

include/math/libfunc.h

@@ -1,7 +1,9 @@
 #pragma once
 #include "ff/precision.h"
 #include "seq/seq.h"
+
 #include <cmath>
+#include <cstdlib>
 
 // erfc
 extern "C"
@@ -27,15 +29,34 @@ extern "C"
    }
 }
 
-// integer functions
-#define INT_ABS abs
+// abs functions
+#if TINKER_CUDART
+#   define INT_ABS abs
+
+#   if TINKER_REAL_SIZE == 8
+#      define REAL_ABS fabs
+#   endif
+
+#   if TINKER_REAL_SIZE == 4
+#      define REAL_ABS fabsf
+#   endif
+#else
+#   define INT_ABS std::abs
+
+#   if TINKER_REAL_SIZE == 8
+#      define REAL_ABS std::fabs
+#   endif
+
+#   if TINKER_REAL_SIZE == 4
+#      define REAL_ABS std::fabsf
+#   endif
+#endif
 
 // double
 #if TINKER_REAL_SIZE == 8
 #   define REAL_SQRT     sqrt
 #   define REAL_EXP      exp
 #   define REAL_FLOOR    floor
-#   define REAL_ABS      fabs
 #   define REAL_POW      pow
 #   define REAL_RECIP(x) (1 / static_cast<double>(x))
 #   define REAL_RSQRT(x) (1 / sqrt(x))
@@ -59,7 +80,6 @@ extern "C"
 #   define REAL_SQRT     sqrtf
 #   define REAL_EXP      expf
 #   define REAL_FLOOR    floorf
-#   define REAL_ABS      fabsf
 #   define REAL_POW      powf
 #   define REAL_RECIP(x) (1 / static_cast<float>(x))
 #   define REAL_RSQRT(x) (1 / sqrtf(x))

src/xinfo.cc

@@ -113,7 +113,7 @@ void xInfo(int, char**)
             out, f2d, "Number of CUDA cores:", a.cores_per_multiprocessor * a.multiprocessor_count);
          const double B_to_GB = 1024. * 1024. * 1024.;
          print(out, fm2, "Used/Total GPU memory:",
-            format("%.2f % / %.2f GB", 100.0 - 100.0 * a.free_mem_bytes / a.total_mem_bytes,
+            format("%.2f %% / %.2f GB", 100.0 - 100.0 * a.free_mem_bytes / a.total_mem_bytes,
                a.total_mem_bytes / B_to_GB));
       }
    }

test/aplusliquid.cpp

@@ -27,7 +27,7 @@ TEST_CASE("APlus-Liquid-Alyz", "[ff][aplus]")
    auto ref_v = r.getVirial();
    auto ref_g = r.getGradient();
 
-   const double eps_e = testGetEps(0.0007, 0.0001);
+   const double eps_e = testGetEps(0.0009, 0.0001);
    const double eps_g = testGetEps(0.0003, 0.0001);
    const double eps_v = testGetEps(0.001, 0.001);
 
@@ -100,7 +100,7 @@ TEST_CASE("APlus-Liquid", "[ff][aplus]")
    auto ref_v = r.getVirial();
    auto ref_g = r.getGradient();
 
-   const double eps_e = testGetEps(0.0007, 0.0001);
+   const double eps_e = testGetEps(0.0009, 0.0001);
    const double eps_g = testGetEps(0.0003, 0.0001);
    const double eps_v = testGetEps(0.001, 0.001);