CP2K Open Source Molecular Dynamics

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<graphviz dot> digraph swarm {

start [shape=ellipse, label="run_swarm()"];
split_comm[shape=box, label="Split MPI-communicator\ninto a master rank\nand multiple worker groups."];
if_master [shape=diamond, label="Master rank?"];
start -> split_comm -> if_master;

node [shape=box, width=3.5];  
if_master -> m1 [label="yes", weight=0];
if_master -> w1 [label="no",  weight=0];

subgraph cluster_m {

color = blue;
label = "Master";
m1[label="Receive report (blocking)"];
m2[label="CALL steer(report, command)"];
m3[label="Send new command as reply"];
m1 -> m2 -> m3;
m3:w -> m1:w [weight=0];

}

subgraph cluster_w {

label = "Worker";
color = blue;
w1[label="Send report"];
w2[label="CALL execute(command, report)"];
w3[label="Receive command (blocking)"];
w1 -> w2 -> w3;
w3:e -> w1:e [weight=0];

}

subgraph hidden1 {

rank="same";
w1 -> m1 [label="MPI", color=red, minlen=3.5];

}

subgraph hidden2 {

rank="same";
m3 -> w3 [label="MPI", color=green, minlen=3.5];

}

} </graphviz>