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

finished MDI engine and test script debugging

Browse Source
This commit is contained in:
Steve Plimpton
2022-03-25 15:07:38 -06:00
parent 6e959b6f43
commit 055fefc542
8 changed files with 564 additions and 288 deletions
Download Patch File Download Diff File Expand all files Collapse all files

19
examples/mdi/sequence_driver.py
View File

@ -21,7 +21,7 @@
# style of calculations: single snapshot evals, dynamics, minimization
# default = eval
# -size Nx Ny Nz
# cubic lattice, default = 2 2 2
# cubic lattice, default = 4 4 4
# -rho 0.75 0.1
# reduced density and random variation thereof, default = 0.75 0.1
# -delta 0.1
@ -52,8 +52,6 @@ def error(txt=None):
def perform_tasks(world,mdicomm,dummy):
print("PT start",world,mdicomm,dummy)
me = world.Get_rank()
nprocs = world.Get_size()
@ -88,10 +86,8 @@ def perform_tasks(world,mdicomm,dummy):
# send simulation box to engine
vec = [xhi-xlo,0.0,0.0] + [0.0,yhi-ylo,0.0] + [0.0,0.0,zhi-zlo]
print("PRE-CELL",mdicomm)
mdi.MDI_Send_command(">CELL",mdicomm)
mdi.MDI_Send(vec,9,mdi.MDI_DOUBLE,mdicomm)
print("POST-CELL")
# create atoms on perfect lattice
@ -147,16 +143,13 @@ def perform_tasks(world,mdicomm,dummy):
elif mode == "min":
mdi.MDI_Send_command("@INIT_OPTG",mdicomm)
mdi.MDI_Send_command(">TOLERANCE",mdicomm)
params = [1.0e-4,1.0e-4,100.0,100.0]
params = [tol,tol,1000.0,1000.0]
mdi.MDI_Send(params,4,mdi.MDI_DOUBLE,mdicomm)
mdi.MDI_Send_command("@DEFAULT",mdicomm)
# request potential energy
print("PRE-PE")
mdi.MDI_Send_command("<PE",mdicomm)
print("POST-PE")
pe = mdi.MDI_Recv(1,mdi.MDI_DOUBLE,mdicomm)
pe = world.bcast(pe,root=0)
@ -199,7 +192,7 @@ def perform_tasks(world,mdicomm,dummy):
mdi.MDI_Send_command("EXIT",mdicomm)
# return needed for plugin callback mode
# return needed for plugin mode
return 0
@ -218,7 +211,7 @@ plugin_args = ""
ncalc = 1
mode = "eval"
nx = ny = nz = 2
nx = ny = nz = 4
rho = 0.75
rhodelta = 0.1
delta = 0.1
@ -312,11 +305,9 @@ if not plugin:
# launch plugin
# MDI will call back to perform_tasks()
print("PRE PLUGIN");
if plugin:
error("Cannot yet run in plugin mode")
mdi.MDI_Init(mdiarg)
world = MPI.COMM_WORLD
plugin_args += " -mdi \"-role ENGINE -name lammps -method LINK\""
print("PRE LAUNCH",plugin_args)
mdi.MDI_Launch_plugin(plugin,plugin_args,world,perform_tasks,None)