ICODE-ADC/lammps
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altering how plugin mode works

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This commit is contained in:
Steve Plimpton
2022-04-06 15:24:02 -06:00
parent 4fadf4c830
commit 4bd28cf920
10 changed files with 344 additions and 195 deletions
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13
examples/mdi/sequence_driver.py
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@ -137,20 +137,14 @@ def perform_tasks(world,mdicomm,dummy):
if mode == "eval":
pass
elif mode == "run":
print("SENDING INIT_MD")
mdi.MDI_Send_command("@INIT_MD",mdicomm)
print("SENDING NITERATE")
mdi.MDI_Send_command(">NITERATE",mdicomm)
print("SENDING NITERATE data nsteps")
mdi.MDI_Send_command(">NSTEPS",mdicomm)
mdi.MDI_Send(nsteps,1,mdi.MDI_INT,mdicomm)
print("SENDING DEFAULT")
mdi.MDI_Send_command("@DEFAULT",mdicomm)
mdi.MDI_Send_command("MD",mdicomm)
elif mode == "min":
mdi.MDI_Send_command("@INIT_OPTG",mdicomm)
mdi.MDI_Send_command(">TOLERANCE",mdicomm)
params = [tol,tol,1000.0,1000.0]
mdi.MDI_Send(params,4,mdi.MDI_DOUBLE,mdicomm)
mdi.MDI_Send_command("@DEFAULT",mdicomm)
mdi.MDI_Send_command("OPTG",mdicomm)
# request potential energy
@ -311,7 +305,6 @@ if not plugin:
# MDI will call back to perform_tasks()
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\""