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Added more to README and obtain MPI settings from lammps Python module

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This commit is contained in:
Aidan Thompson
2022-06-23 11:43:14 -06:00
parent 2396c16026
commit 7c44eac0a6
3 changed files with 24 additions and 69 deletions
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20
examples/snap/compute_snap_dgrad.py
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@ -13,14 +13,14 @@ from __future__ import print_function
import sys
import ctypes
import numpy as np
# uncomment this if running in parallel via mpi4py
#me = 0
#from mpi4py import MPI
#me = MPI.COMM_WORLD.Get_rank()
#nprocs = MPI.COMM_WORLD.Get_size()
from lammps import lammps, LMP_TYPE_ARRAY, LMP_STYLE_GLOBAL
# get MPI settings from LAMMPS
lmp = lammps()
me = lmp.extract_setting("world_rank")
nprocs = lmp.extract_setting("world_size")
cmds = ["-screen", "none", "-log", "none"]
lmp = lammps(cmdargs=cmds)
@ -82,10 +82,12 @@ if (twojmax % 2 == 0):
nd = int(m*(m+1)*(2*m+1)/6)
else:
nd = int(m*(m+1)*(m+2)/3)
print(f"Number of descriptors based on twojmax : {nd}")
if me == 0:
print(f"Number of descriptors based on twojmax : {nd}")
# Run lammps with dgradflag on
print("Running with dgradflag on")
if me == 0:
print("Running with dgradflag on")
run_lammps(1)
# Get global snap array