From d2ca3f0254115d99b7f7b24a7d468f04c12166b1 Mon Sep 17 00:00:00 2001
From: "Kurt A. O'Hearn" <ohearnku@msu.edu>
Date: Thu, 12 Aug 2021 01:22:32 -0400
Subject: [PATCH] PG-PuReMD: adjust energy conversion constant to match sPuReMD
code.
---
PG-PuReMD/src/reax_types.h | 35 ++++++++++++++++++-----------------
1 file changed, 18 insertions(+), 17 deletions(-)
diff --git a/PG-PuReMD/src/reax_types.h b/PG-PuReMD/src/reax_types.h
index e1e175a..7b23baf 100644
--- a/PG-PuReMD/src/reax_types.h
+++ b/PG-PuReMD/src/reax_types.h
@@ -112,14 +112,6 @@
#define FABS fabs
#define FMOD fmod
-/* transcendental constant pi */
-#if defined(M_PI)
- /* GNU C library (libc), defined in math.h */
- #define PI (M_PI)
-#else
- #define PI (3.14159265)
-#endif
-
#define SQR(x) ((x)*(x))
#define CUBE(x) ((x)*(x)*(x))
#define DEG2RAD(a) ((a)*PI/180.0)
@@ -130,12 +122,12 @@
#if defined(USE_REF_FORTRAN_REAXFF_CONSTANTS)
/* transcendental constant pi */
-// #define PI (3.14159265)
+ #define PI (3.14159265)
/* unit conversion from ??? to kcal / mol */
#define C_ELE (332.0638)
/* Boltzmann constant, AMU * A^2 / (ps^2 * K) */
- #define K_B (0.831687)
-// #define K_B (0.8314510)
+// #define K_B (0.831687)
+ #define K_B (0.8314510)
/* unit conversion for atomic force to AMU * A / ps^2 */
#define F_CONV (4.184e2)
/* energy conversion constant from electron volts to kilo-calories per mole */
@@ -154,6 +146,15 @@
#define KCALpMOL_to_EV (23.060549)
#endif
+/* transcendental constant pi */
+#if !defined(PI)
+ #if defined(M_PI)
+ /* GNU C library (libc), defined in math.h */
+ #define PI (M_PI)
+ #else
+ #define PI (3.14159265)
+ #endif
+#endif
/* Coulomb energy conversion */
#if !defined(C_ELE)
#define C_ELE (332.06371)
@@ -174,7 +175,8 @@
/* unit conversion for atomic energy */
#if !defined(E_CONV)
/* AMU * Angstroms^2 / ps^2 --> kcal / mol */
- #define E_CONV (0.002391)
+// #define E_CONV (0.002391)
+ #define E_CONV (1.0 / 418.40)
#endif
/* energy conversion constant from electron volts to kilo-calories per mole */
#if !defined(EV_to_KCALpMOL)
@@ -357,13 +359,12 @@
#define VDW_BLOCK_SIZE (256)
#endif
- /* max. num. of active CUDA streams */
- #define MAX_CUDA_STREAMS (5)
-
+ /* max. num. of CUDA events used for synchronizing streams */
+ #define MAX_CUDA_STREAM_EVENTS (4)
#endif
-/* max. num. of CUDA events used for synchronizing streams */
-#define MAX_CUDA_STREAM_EVENTS (4)
+/* max. num. of active CUDA streams */
+#define MAX_CUDA_STREAMS (5)
/* ensemble type */
--
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