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Rio Yokota committed 40b468f Merge

merge

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  • Parent commits b08195c, b6309c9

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+a594c63f6ae633a0d84666c71b789e1cb5537887 working copy with enasyunis/gromacs
 EXPAND  = Spherical
 
 ### GCC compiler
+#CXX	= mpicxx -ggdb3 -Wall -Wextra -O3 -fopenmp -ffast-math -funroll-loops -fforce-addr -fPIC -I../include
 CXX	= mpicxx -ggdb3 -Wall -Wextra -O3 -ffast-math -funroll-loops -fforce-addr -fPIC -I../include
 ### Intel compiler
 #CXX	= mpicxx -Wall -xHOST -O3 -openmp -funroll-loops -finline-functions -fPIC -ansi-alias -I../include

include/evaluator.h

   void traverseQueue(Pair pair) {
     PairQueue pairQueue;                                        // Queue of interacting cell pairs
 #if QUARK
-    Quark *quark = QUARK_New(4);                                // Initialize QUARK object
-    C_iter root = pair.first;                                   // Iterator for root target cell
+    Quark *quark = QUARK_New(12);                                // Initialize QUARK object
 #endif
     pairQueue.push_back(pair);                                  // Push pair to queue
     while( !pairQueue.empty() ) {                               // While dual traversal queue is not empty
         }                                                       //   End loop over second cell's children
       }                                                         //  End if for which cell to split
 #if QUARK
-      if( int(pairQueue.size()) > root->NDLEAF / 100 ) {        //  When queue size reaches threshold
+      if( int(pairQueue.size()) > 100 ) {                       //  When queue size reaches threshold
         while( !pairQueue.empty() ) {                           //   While dual traversal queue is not empty
           pair = pairQueue.front();                             //    Get interaction pair from front of queue
           pairQueue.pop_front();                                //    Pop dual traversal queue

include/kernel.h

File contents unchanged.
 #include "quark.h"
 #endif
 #if MTHREADS
-#include <mttb/task_group.h>
+#include <mtbb/task_group.h>
 int omp_get_thread_num() {
   return 0;
 }
 const int  MAXBODY  = 50000;                                    //!< Maximum number of bodies per GPU kernel
 const int  MAXCELL  = 10000000;                                 //!< Maximum number of bodies/coefs in cell per GPU kernel
 const real CLET     = 2;                                        //!< LET opening critetia
-const real EPS      = 1e-6;                                     //!< Single precision epsilon
+const real EPS      = 1e-6;                                     //!< Single/double precision epsilon
 const real EPS2     = 0;                                        //!< Softening parameter (squared)
 const real R2MIN    = 0.0001;                                   //!< Minimum value for L-J R^2
 const real R2MAX    = 100.0;                                    //!< Maximum value for L-J R^2
 const int  GPUS     = 3;                                        //!< Number of GPUs per node
 const int  THREADS  = 64;                                       //!< Number of threads per thread-block
-const int  PTHREADS = 4;                                        //!< Number of pthreads in quark
 
 const int MTERM = P*(P+1)*(P+2)/6;                              //!< Number of Cartesian mutlipole terms
 const int LTERM = (P+1)*(P+2)*(P+3)/6;                          //!< Number of Cartesian local terms

kernel/CPUEvaluator.cxx

File contents unchanged.

kernel/CPUEwaldLaplace.cxx

File contents unchanged.

kernel/CPUP2P.cxx

File contents unchanged.

kernel/CPUSphericalLaplace.cxx

File contents unchanged.

kernel/GPUEvaluator.cxx

File contents unchanged.

kernel/GPUSphericalLaplace.cu

File contents unchanged.

unit_test/ewald_fmm.cxx

File contents unchanged.

unit_test/serialrun.cxx

File contents unchanged.

wrapper/Makefile

File contents unchanged.

wrapper/serial_coulombVdW.cxx

File contents unchanged.

wrapper/test_serial_coulombVdW.cxx

File contents unchanged.