ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

library: add comm->procgrid to extract_global

Browse Source
This commit is contained in:
Richard Berger
2024-06-13 11:59:39 -06:00
parent 7ef9a93a75
commit 514039ed62
3 changed files with 11 additions and 3 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
python/lammps/core.py
View File

@ -891,7 +891,7 @@ class lammps(object):
# set length of vector for items that are not a scalar
vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3,
'special_lj':4, 'special_coul':4 }
'special_lj':4, 'special_coul':4, 'proc_grid':3 }
if name in vec_dict:
veclen = vec_dict[name]
elif name == 'respa_dt':

3
python/lammps/pylammps.py
View File

@ -796,6 +796,7 @@ class PyLammps(object):
comm = {}
comm['nprocs'] = self.lmp.extract_setting("world_size")
comm['nthreads'] = self.lmp.extract_setting("nthreads")
comm['proc_grid'] = self.lmp.extract_global("proc_grid")
for line in output:
if line.startswith("MPI library"):
@ -804,8 +805,6 @@ class PyLammps(object):
parts = self._split_values(line)
comm['comm_style'] = self._get_pair(parts[0])[1]
comm['comm_layout'] = self._get_pair(parts[1])[1]
elif line.startswith("Processor grid"):
comm['proc_grid'] = [int(x) for x in self._get_pair(line)[1].split('x')]
elif line.startswith("Communicate velocities for ghost atoms"):
comm['ghost_velocity'] = (self._get_pair(line)[1] == "yes")
return comm