# This script is intended to set up 4 different, parallel instances of LAMMPS # Steps # Read in restart file # run dephasing period for 1 ps w/different seeds in each replica # run standard evolution & check phase (check every .1 ps) # if a transition is detected, run for an additional .1 ps to look for crossover events # if stable event, output restart and dump file and exit # Specify the loop variable, thermostat seeds (for dephasing) variable replica universe rep1 rep2 rep3 rep4 # replica name variable therm_seed world 110203 90124 23499 64590 # Thermostat seeds # set up the variables which will be used to signal a transition event (the first to finish will get '1') # read restart file (final_evolve final config from the cascade) read_restart cascade_3_final_evolve_run_4.restart # re-specify everything that is needed # Neighbor finder information neighbor 1.0 bin # sets maximum neighbor search radius to cutoff+value, using bin-sort algorithm neigh_modify delay 5 check yes # checks if neighbor list should be rebuilt every 5 steps # Define potential pair_style zbl/tersoff .529 .00552635 1.0 pair_coeff * * SiC_Devanathan_JNM_1998_zbl.tersoff C Si # Regions region rallatoms block INF INF INF INF INF INF units box region rinterior block 17.506 201.319 17.506 201.319 17.506 INF units box region rexterior block 17.506 201.319 17.506 201.319 17.506 INF side out units box # Computes compute 1 all temp compute 2 interior coord/atom 2.2 compute 3 interior ke/atom # Simulation fixes fix 2 all nve fix 3 exterior temp/rescale 1 1200.0 1200.0 0.5 1.0 region rexterior # basic run information timestep 0.001 thermo 10 thermo_style custom step temp pe etotal press #dump 1 interior custom 5 TDE_test_${replica}.dump x y z c_3 tag type c_2 #------------------- # De-phase the replicas #------------------- velocity all create 1200.0 ${therm_seed} # initialize atom velocities to temperature, seed random num generator # run the dephasing stage (1 ps) run 10 #------------------- # now begin the evolution/check phase #------------------- # have to define some new computes fix 1 all coord/original compute 4 all displace/atom 1 compute 5 all reduce max c_4[4] compute 6 all reduce max c_4[4] variable max_disp equal c_5 thermo_style custom step temp pe etotal press c_5 #thermo 1 run_PRD 30 1 6 .5