Skip to content

Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE) #287

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Open
wants to merge 2 commits into
base: master
Choose a base branch
from
Open

Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE) #287

Changes from all commits
Commits
Show all changes
2 commits
Select commit Hold shift + click to select a range
a7a7695
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
Dec 6, 2024
b030fc2
Merge branch 'master' into fix-min-blksize
DerkKooi Dec 17, 2024
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
6 changes: 3 additions & 3 deletions gpu4pyscf/dft/numint.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -974,7 +974,7 @@ def get_rho(ni, mol, dm, grids, max_memory=2000, verbose=None):

mem_avail = get_avail_mem()
blksize = mem_avail*.2/8/nao//ALIGNED * ALIGNED
blksize = min(blksize, MIN_BLK_SIZE)
blksize = max(blksize, MIN_BLK_SIZE)
GB = 1024*1024*1024
log.debug(f'GPU Memory {mem_avail/GB:.1f} GB available, block size {blksize}')

Expand Down Expand Up @@ -1584,7 +1584,7 @@ def _block_loop(ni, mol, grids, nao=None, deriv=0, max_memory=2000,
#cupy.get_default_memory_pool().free_all_blocks()
mem_avail = get_avail_mem()
blksize = int((mem_avail*.2/8/((comp+1)*nao + extra))/ ALIGNED) * ALIGNED
blksize = min(blksize, MIN_BLK_SIZE)
blksize = max(blksize, MIN_BLK_SIZE)
log.debug(f'{mem_avail/1e6} MB memory is available on Device {device_id}, block_size {blksize}')
if blksize < ALIGNED:
raise RuntimeError('Not enough GPU memory')
Expand Down Expand Up @@ -1645,7 +1645,7 @@ def _grouped_block_loop(ni, mol, grids, nao=None, deriv=0, max_memory=2000,
#cupy.get_default_memory_pool().free_all_blocks()
mem_avail = get_avail_mem()
blksize = int((mem_avail*.2/8/((comp+1)*nao + extra))/ ALIGNED) * ALIGNED
blksize = min(blksize, MIN_BLK_SIZE)
blksize = max(blksize, MIN_BLK_SIZE)
log.debug1('Available GPU mem %f Mb, block_size %d', mem_avail/1e6, blksize)
if blksize < ALIGNED:
raise RuntimeError('Not enough GPU memory')
Expand Down
Loading