Commit c685e23a authored by lvs's avatar lvs
Browse files

corrected definition of MAX_INTRAE_CONTRIBUTORS, #33

parent 51526b39
......@@ -42,11 +42,7 @@ Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
#define MAX_NUM_OF_ATOMS 256
#define MAX_NUM_OF_ATYPES 14
#define MAX_NUM_OF_ROTBONDS 32
#define MAX_INTRAE_CONTRIBUTORS 8192 // Ideally =MAX_NUM_OF_ATOMS * MAX_NUM_OF_ATOMS,
// but too large for __local in gradient calculation.
// If calculated as #rotbons * #atoms, then = 32 * 256 = 8192.
// If implementing an array of MAX_INTRAE_CONTRIBUTORS size,
// then error CL_OUT_OF_RESOURCES.
#define MAX_INTRAE_CONTRIBUTORS (MAX_NUM_OF_ATOMS * MAX_NUM_OF_ATOMS)
#define MAX_NUM_OF_ROTATIONS (MAX_NUM_OF_ATOMS * MAX_NUM_OF_ROTBONDS)
#define MAX_POPSIZE 2048
#define MAX_NUM_OF_RUNS 1000
......
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