Optimizing Memory Usage in Fortran Code
Published:
Author: DownFly
Reducing Memory Usage in get_n_compute_maxes_p1.f90
Memory Usage Changes
dist_tab (n_centers_integrals, n_max_batch_size)- Removed
dir_tab (3, n_centers_integrals, n_max_batch_size)- Removed
dist_tab_sq (n_centers_integrals, n_max_batch_size)- Reduced dimensions to
dist_tab_sq(n_centers_integrals) - Changed to allocate memory dynamically
- Reduced dimensions to
Precision Comparison
| gidx - gidx’ | gidx - lidx | gidx - lidx’ | |
|---|---|---|---|
| H2 | 0 | 1.33E-14 | 1.07E-14 |
| H2O | 0 | 2.345E-12 | 1.927E-12 |
| RBDmini | Running | Running | Running |