diff options
Diffstat (limited to 'src/tests/md_openmp.c')
| -rw-r--r-- | src/tests/md_openmp.c | 38 |
1 files changed, 35 insertions, 3 deletions
diff --git a/src/tests/md_openmp.c b/src/tests/md_openmp.c index 108beb6..2314e6f 100644 --- a/src/tests/md_openmp.c +++ b/src/tests/md_openmp.c @@ -240,7 +240,7 @@ int main ( int argc, char *argv[] ) TNG_TRAJECTORY_BLOCK, n_frames_per_frame_set, 3, 1, 0, np, - TNG_TNG_COMPRESSION, + TNG_UNCOMPRESSED, 0) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); @@ -252,7 +252,7 @@ int main ( int argc, char *argv[] ) TNG_TRAJECTORY_BLOCK, n_frames_per_frame_set, 3, 1, 0, np, - TNG_TNG_COMPRESSION, + TNG_UNCOMPRESSED, 0) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); @@ -294,7 +294,39 @@ int main ( int argc, char *argv[] ) wtime = omp_get_wtime ( ); - for ( step = 1; step <= step_num; step++ ) + if(tng_frame_particle_data_write(traj, frames_saved_cnt, + TNG_TRAJ_POSITIONS, 0, np, + pos, TNG_USE_HASH) != TNG_SUCCESS) + { + printf("Error adding data. %s: %d\n", __FILE__, __LINE__); + exit(1); + } + if(tng_frame_particle_data_write(traj, frames_saved_cnt, + TNG_TRAJ_VELOCITIES, 0, np, + vel, TNG_USE_HASH) != TNG_SUCCESS) + { + printf("Error adding data. %s: %d\n", __FILE__, __LINE__); + exit(1); + } + if(tng_frame_particle_data_write(traj, frames_saved_cnt, + TNG_TRAJ_FORCES, 0, np, + force, TNG_USE_HASH) != TNG_SUCCESS) + { + printf("Error adding data. %s: %d\n", __FILE__, __LINE__); + exit(1); + } + if(step % (step_save * sparse_save) == 0) + { + if(tng_frame_data_write(traj, frames_saved_cnt, 10101, &potential, + TNG_USE_HASH) != TNG_SUCCESS) + { + printf("Error adding data. %s: %d\n", __FILE__, __LINE__); + exit(1); + } + } + frames_saved_cnt++; + + for ( step = 1; step < step_num; step++ ) { compute ( np, nd, pos, vel, mass, force, &potential, &kinetic ); |