diff options
Diffstat (limited to 'src/tests/md_openmp.c')
| -rw-r--r-- | src/tests/md_openmp.c | 32 |
1 files changed, 16 insertions, 16 deletions
diff --git a/src/tests/md_openmp.c b/src/tests/md_openmp.c index a779159..5572746 100644 --- a/src/tests/md_openmp.c +++ b/src/tests/md_openmp.c @@ -7,14 +7,14 @@ #include "tng_io_testing.h" int main ( int argc, char *argv[] ); -void compute ( int np, int nd, double pos[], double vel[], +void compute ( int np, int nd, double pos[], double vel[], double mass, double f[], double *pot, double *kin ); double dist ( int nd, double r1[], double r2[], double dr[] ); -void initialize ( int np, int nd, double box[], int *seed, double pos[], +void initialize ( int np, int nd, double box[], int *seed, double pos[], double vel[], double acc[] ); double r8_uniform_01 ( int *seed ); void timestamp ( void ); -void update ( int np, int nd, double pos[], double vel[], double f[], +void update ( int np, int nd, double pos[], double vel[], double f[], double acc[], double mass, double dt ); /******************************************************************************/ @@ -75,7 +75,7 @@ int main ( int argc, char *argv[] ) int proc_num; int seed = 123456789; int step; - int step_num = 1000; + int step_num = 1050; int step_print; int step_print_index; int step_print_num; @@ -117,7 +117,7 @@ int main ( int argc, char *argv[] ) printf ( " Number of processors available = %d\n", proc_num ); printf ( " Number of threads = %d\n", omp_get_max_threads ( ) ); - + printf("\n"); printf(" Initializing trajectory storage.\n"); if(tng_trajectory_init(&traj) != TNG_SUCCESS) @@ -147,7 +147,7 @@ int main ( int argc, char *argv[] ) } tng_molecule_cnt_set(traj, molecule, np); - + /* Set the dimensions of the box. */ @@ -190,7 +190,7 @@ int main ( int argc, char *argv[] ) compute ( np, nd, pos, vel, mass, force, &potential, &kinetic ); e0 = potential + kinetic; - + /* Saving frequency */ step_save = 5; @@ -232,7 +232,7 @@ int main ( int argc, char *argv[] ) i, __FILE__, __LINE__); exit(1); } - + /* Add empty data blocks */ if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS, "POSITIONS", @@ -269,7 +269,7 @@ int main ( int argc, char *argv[] ) printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); } - + /* There is no standard ID for potential energy. Pick one. The potential energy will not be saved every frame - it is sparsely saved. */ @@ -284,14 +284,14 @@ int main ( int argc, char *argv[] ) printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); } - + /* Write the frame set to disk */ if(tng_frame_set_write(traj, TNG_USE_HASH) != TNG_SUCCESS) { printf("Error writing frame set. %s: %d\n", __FILE__, __LINE__); exit(1); } - + wtime = omp_get_wtime ( ); for ( step = 1; step <= step_num; step++ ) @@ -368,7 +368,7 @@ int main ( int argc, char *argv[] ) } /******************************************************************************/ -void compute ( int np, int nd, double pos[], double vel[], +void compute ( int np, int nd, double pos[], double vel[], double mass, double f[], double *pot, double *kin ) /******************************************************************************/ @@ -439,7 +439,7 @@ void compute ( int np, int nd, double pos[], double vel[], # pragma omp parallel \ shared ( f, nd, np, pos, vel ) \ private ( i, j, k, rij, d, d2 ) - + # pragma omp for reduction ( + : pe, ke ) for ( k = 0; k < np; k++ ) @@ -487,7 +487,7 @@ void compute ( int np, int nd, double pos[], double vel[], } ke = ke * 0.5 * mass; - + *pot = pe; *kin = ke; @@ -542,7 +542,7 @@ double dist ( int nd, double r1[], double r2[], double dr[] ) } /******************************************************************************/ -void initialize ( int np, int nd, double box[], int *seed, double pos[], +void initialize ( int np, int nd, double box[], int *seed, double pos[], double vel[], double acc[] ) /******************************************************************************/ @@ -729,7 +729,7 @@ void timestamp ( void ) } /******************************************************************************/ -void update ( int np, int nd, double pos[], double vel[], double f[], +void update ( int np, int nd, double pos[], double vel[], double f[], double acc[], double mass, double dt ) /******************************************************************************/ |