Merge branch 'master' into expol2

Author: momokchung

include/tinker9.h

@@ -9,7 +9,7 @@
 /// \def TINKER9_VERSION_PATCH
 #define TINKER9_VERSION_MAJOR 1
 #define TINKER9_VERSION_MINOR 0
-#define TINKER9_VERSION_PATCH 3
+#define TINKER9_VERSION_PATCH 4
 /// \}
 
 // clang-format off
@@ -31,7 +31,7 @@
 "  ###                                                                      ### ""\n" \
 " ###            Tinker9  --  Software Tools for Molecular Design            ###""\n" \
 " ##                                                                          ##""\n" \
-" ##                         Version 1.0.3  July 2022                         ##""\n" \
+" ##                         Version 1.0.4  July 2022                         ##""\n" \
 " ##                                                                          ##""\n" \
 " ##                 Copyright (c)  Zhi Wang & the Ponder Lab                 ##""\n" \
 " ###                           All Rights Reserved                          ###""\n" \

src/acc/hippo/cflux.cpp

@@ -65,7 +65,7 @@ static void angchg_acc1()
       if (rab != 0 and rcb != 0) {
          dot = xab * xcb + yab * ycb + zab * zcb;
          cosine = dot / (rab * rcb);
-         cosine = REAL_MIN(1.0, REAL_MAX(-1, cosine));
+         cosine = REAL_MIN((real)1, REAL_MAX((real)-1, cosine));
          angle = radian * REAL_ACOS(cosine);
 
          int ab = balist[i][0];

src/cu/hippo/cflux.cu

@@ -62,7 +62,7 @@ static void bndangChg_cu1(real* restrict pdelta,
          real dot, angle, cosine;
          dot = xab * xcb + yab * ycb + zab * zcb;
          cosine = dot / (rab * rcb);
-         cosine = REAL_MIN(1.0, REAL_MAX(-1, cosine));
+         cosine = REAL_MIN((real)1, REAL_MAX((real)-1, cosine));
          angle = radian * REAL_ACOS(cosine);
 
          int ab = balist[i][0];

src/cudart/gpucard.cpp

@@ -317,6 +317,7 @@ void gpuData(RcOp op)
 #if CUDART_VERSION >= 11000
       check_rt(cudaSetDeviceFlags(cuda_device_flags));
 #endif
+      check_rt(cudaDeviceSynchronize());
 
       int kdevice = -1;
       check_rt(cudaGetDevice(&kdevice));