new hyper examples
This commit is contained in:
Steve Plimpton
@ -216,6 +216,21 @@ each pair. E.g. something like 2x the cutoff of the interatomic
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potential. In practice a {Dcut} value of ~10 Angstroms seems to work
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potential. In practice a {Dcut} value of ~10 Angstroms seems to work
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well for many solid-state systems.
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well for many solid-state systems.
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NOTE: You must also insure that ghost atom communication is performed
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for a distance of at least {Dcut} + {cutevent} where {cutevent} = the
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distance one or more atoms move (between quenched states) to be
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considered an "event". It is an argument to the "compute
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event/displace" command used to detect events. By default the ghost
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communication distance is set by the pair_style cutoff, which will
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typically be < {Dcut}. The "comm_modify cutoff"_comm_modify.html
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command can be used to set the ghost cutoff explicitly, e.g.
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comm_modify cutoff 12.0 :pre
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This fix does not know the {cutevent} parameter, but uses half the
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bond length as an estimate to warn if the ghost cutoff is not long
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enough.
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As described above the {alpha} argument is a pre-factor in the
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As described above the {alpha} argument is a pre-factor in the
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boostostat update equation for each bond's Cij prefactor. {Alpha} is
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boostostat update equation for each bond's Cij prefactor. {Alpha} is
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specified in time units, similar to other thermostat or barostat
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specified in time units, similar to other thermostat or barostat
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@ -17,15 +17,12 @@ Nevent = check for events every this many steps :l
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fix-ID = ID of a fix that applies a global or local bias potential, can be NULL :l
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fix-ID = ID of a fix that applies a global or local bias potential, can be NULL :l
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compute-ID = ID of a compute that identifies when an event has occurred :l
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compute-ID = ID of a compute that identifies when an event has occurred :l
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zero or more keyword/value pairs may be appended :l
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zero or more keyword/value pairs may be appended :l
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keyword = {min} or {time} or {dump} or {rebond} :l
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keyword = {min} or {dump} or {rebond} :l
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{min} values = etol ftol maxiter maxeval
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{min} values = etol ftol maxiter maxeval
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etol = stopping tolerance for energy, used in quenching
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etol = stopping tolerance for energy, used in quenching
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ftol = stopping tolerance for force, used in quenching
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ftol = stopping tolerance for force, used in quenching
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maxiter = max iterations of minimize, used in quenching
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maxiter = max iterations of minimize, used in quenching
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maxeval = max number of force/energy evaluations, used in quenching
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maxeval = max number of force/energy evaluations, used in quenching
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{time} value = {steps} or {clock}
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{steps} = simulation runs for N timesteps (default)
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{clock} = simulation runs until hyper time exceeds N timesteps
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{dump} value = dump-ID
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{dump} value = dump-ID
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dump-ID = ID of dump to trigger whenever an event takes place
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dump-ID = ID of dump to trigger whenever an event takes place
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{rebond} value = Nrebond
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{rebond} value = Nrebond
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@ -73,9 +70,8 @@ that each timestep is effectively longer. PRD creates Nr replicas of
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the system and runs dynamics on each independently with a normal
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the system and runs dynamics on each independently with a normal
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unbiased potential until an event occurs in one of the replicas. The
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unbiased potential until an event occurs in one of the replicas. The
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time between events is reduced by a factor of Nr replicas. For both
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time between events is reduced by a factor of Nr replicas. For both
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methods, per wall-clock second, more physical time elapses and more
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methods, per CPU second, more physical time elapses and more events
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events occur. See the "prd"_prd.html doc page for more info about
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occur. See the "prd"_prd.html doc page for more info about PRD.
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PRD.
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An HD run has several stages, which are repeated each time an "event"
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An HD run has several stages, which are repeated each time an "event"
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occurs, as explained below. The logic for an HD run is as follows:
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occurs, as explained below. The logic for an HD run is as follows:
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@ -146,14 +142,6 @@ As explained above, the {min} keyword can be used to specify
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parameters for the quench. Their meaning is the same
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parameters for the quench. Their meaning is the same
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as for the "minimize"_minimize.html command
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as for the "minimize"_minimize.html command
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The {time} keyword determines how the {N} timesteps argument is
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interpreted. If {time} is set to {steps}, then hyperdynamics is run
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for {N} timesteps. If the time acceleration provided by the bias
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potential is 10x, then that is the same as running a normal (unbiased)
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MD simulation for 10N steps. If {time} is set to {clock}, then
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hyperdynamics would run for N/10 steps, since that would correspond to
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an elapsed real time of N*dt.
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The {dump} keyword can be used to trigger a specific dump command with
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The {dump} keyword can be used to trigger a specific dump command with
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the specified {dump-ID} to output a snapshot each time an event is
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the specified {dump-ID} to output a snapshot each time an event is
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detected. It can be specified multiple times with different {dump-ID}
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detected. It can be specified multiple times with different {dump-ID}
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@ -70,9 +70,8 @@ an event occurs in one of the replicas. The time between events is
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reduced by a factor of Nr replicas. HD uses a single replica of the
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reduced by a factor of Nr replicas. HD uses a single replica of the
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system and accelerates time by biasing the interaction potential in a
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system and accelerates time by biasing the interaction potential in a
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manner such that each timestep is effectively longer. For both
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manner such that each timestep is effectively longer. For both
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methods, per wall-clock second, more physical time elapses and more
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methods, per CPU second, more physical time elapses and more events
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events occur. See the "hyper"_hyper.html doc page for more info about
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occur. See the "hyper"_hyper.html doc page for more info about HD.
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HD.
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In PRD, each replica runs on a partition of one or more processors.
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In PRD, each replica runs on a partition of one or more processors.
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Processor partitions are defined at run-time using the "-partition
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Processor partitions are defined at run-time using the "-partition
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BIN
examples/hyper/global.000000.jpg
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examples/hyper/global.003000.jpg
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examples/hyper/global.038000.jpg
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examples/hyper/global.059000.jpg
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@ -4,12 +4,13 @@
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# hop event on (100) surface is same distance
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# hop event on (100) surface is same distance
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# exchange event is 2 atoms moving same distance
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# exchange event is 2 atoms moving same distance
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variable Tequil index 800.0
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variable Tequil index 500.0
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variable Vmax index 0.3
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variable Vmax index 0.5
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variable qfactor index 0.3
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variable qfactor index 0.3
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variable cutbond index 3.2
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variable cutbond index 3.2
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variable cutevent index 1.1
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variable cutevent index 1.1
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variable steps index 1000
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variable steps index 100000
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variable nevent index 1000
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variable zoom index 1.8
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variable zoom index 1.8
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units metal
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units metal
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@ -44,7 +45,7 @@ neighbor 0.5 bin
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neigh_modify every 1 delay 5 check yes
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neigh_modify every 1 delay 5 check yes
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fix 1 mobile nve
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fix 1 mobile nve
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fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 4879387 zero yes
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fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 858872873 zero yes
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timestep 0.005
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timestep 0.005
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@ -72,14 +73,12 @@ fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil}
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# thermo output
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# thermo output
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thermo_style custom step temp pe f_HG &
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thermo_style custom step temp pe f_HG f_HG[*]
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f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] &
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f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11]
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thermo_modify lost ignore
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thermo_modify lost ignore
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thermo_modify temp tmobile
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thermo_modify temp tmobile
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thermo 100
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thermo ${nevent}
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# dump output options
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# dump output options
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@ -87,13 +86,10 @@ region substrate block INF INF INF INF 1.8 3.8
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region adatoms block INF INF INF INF 3.8 INF
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region adatoms block INF INF INF INF 3.8 INF
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variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
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variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
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dump 1 all custom 10000000 dump.* id type x y z
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dump 1 all image 1000000 global.*.jpg v_acolor type &
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dump_modify 1 pad 6
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dump 5 all image 10000000 static.*.ppm v_acolor type &
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zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
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zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
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dump_modify 5 pad 9 amap 1 3 sa 1 3 blue red green
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dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
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# run
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# run
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hyper ${steps} 100 HG event min 1.0e-6 1.0e-6 100 100 dump 1 dump 5
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hyper ${steps} ${nevent} HG event min 1.0e-6 1.0e-6 100 100 dump 1
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@ -4,22 +4,23 @@
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# hop event on (100) surface is same distance
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# hop event on (100) surface is same distance
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# exchange event is 2 atoms moving same distance
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# exchange event is 2 atoms moving same distance
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variable Tequil index 800.0
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variable Tequil index 400.0
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variable Vmax index 0.3
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variable Vmax index 0.4
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variable qfactor index 0.3
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variable qfactor index 0.3
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variable cutbond index 3.2
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variable cutbond index 3.2
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variable Dcut index 10.0
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variable Dcut index 10.0
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variable cutevent index 1.1
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variable cutevent index 1.1
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variable alpha index 200.0
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variable alpha index 200.0
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variable boost index 100.0
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variable boost index 4000.0
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variable ghostcut index 12.0
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variable ghostcut index 12.0
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variable steps index 1000
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variable steps index 1500
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variable nx index 1
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variable nevent index 100
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variable ny index 1
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variable nx index 8
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variable ny index 8
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variable zoom index 1.8
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variable zoom index 1.8
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variable seed index 59830932
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variable seed index 826626413
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variable tol index 1.0e-15
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variable tol index 1.0e-15
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variable add index 184
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variable add index 37K
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units metal
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units metal
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atom_style atomic
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atom_style atomic
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@ -89,31 +90,23 @@ fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} &
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# thermo output
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# thermo output
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thermo_style custom step temp pe f_HL &
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thermo_style custom step temp pe f_HL f_HL[*]
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f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] &
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f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] &
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f_HL[14] f_HL[15] f_HL[16] f_HL[17]
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thermo_modify lost ignore
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thermo_modify lost ignore
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thermo_modify temp tmobile
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thermo_modify temp tmobile
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thermo 100
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thermo ${nevent}
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# dump
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# dump
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write_dump all custom dump.initial id type x y z
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region substrate block INF INF INF INF 1.8 3.8
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region adatoms block INF INF INF INF 3.8 INF
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variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
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variable Dhop equal 0.1
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dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 &
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variable check atom "c_dsp[4] > v_Dhop"
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compute dsp all displace/atom refresh check
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dump 1 all custom 1000000000 dump.* id type x y z
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dump_modify 1 pad 6 thresh c_dsp[4] > ${Dhop} refresh c_dsp
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dump 5 all image 10000000 static.*.ppm v_acolor type &
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zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
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zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
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dump_modify 5 pad 6 amap 1 3 sa 1 3 blue red green
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dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
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# run
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# run
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hyper ${steps} 100 HL event min ${tol} ${tol} 1000 1000 dump 1
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hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
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1243
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1243
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Load Diff
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@ -0,0 +1,993 @@
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LAMMPS (10 Oct 2018)
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# 3d EAM surface for local HD
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# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92
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# hop event on (100) surface is same distance
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# exchange event is 2 atoms moving same distance
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variable Tequil index 400.0
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variable Vmax index 0.4
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variable qfactor index 0.3
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variable cutbond index 3.2
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variable Dcut index 10.0
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variable cutevent index 1.1
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variable alpha index 200.0
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variable boost index 4000.0
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variable ghostcut index 12.0
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variable steps index 1500
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variable nevent index 100
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variable nx index 8
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variable ny index 8
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variable zoom index 1.8
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variable seed index 826626413
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variable tol index 1.0e-15
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variable add index 37K
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units metal
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atom_style atomic
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atom_modify map array
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boundary p p p
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comm_modify cutoff ${ghostcut}
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comm_modify cutoff 12.0
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lattice fcc 3.92
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Lattice spacing in x,y,z = 3.92 3.92 3.92
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region box block 0 6 0 6 0 4
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create_box 2 box
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Created orthogonal box = (0 0 0) to (23.52 23.52 15.68)
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2 by 4 by 2 MPI processor grid
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create_atoms 1 box
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Created 576 atoms
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Time spent = 0.00108504 secs
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mass * 1.0
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change_box all z final -0.1 5.0 boundary p p f
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orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6)
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# replicate in xy
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replicate ${nx} ${ny} 1
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replicate 8 ${ny} 1
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replicate 8 8 1
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orthogonal box = (0 0 -0.392) to (188.16 188.16 19.6)
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4 by 4 by 1 MPI processor grid
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36864 atoms
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Time spent = 0.0028758 secs
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# add adatoms
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include adatoms.list.${add}
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include adatoms.list.37K
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create_atoms 1 single 27.5 9.5 4
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Created 1 atoms
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Time spent = 0.000183105 secs
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create_atoms 1 single 16 9 4
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Created 1 atoms
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Time spent = 0.000178099 secs
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create_atoms 1 single 10 12 4
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Created 1 atoms
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Time spent = 0.000179768 secs
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create_atoms 1 single 31 44 4
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Created 1 atoms
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Time spent = 0.000184059 secs
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create_atoms 1 single 13 17 4
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Created 1 atoms
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Time spent = 0.000173807 secs
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create_atoms 1 single 8.5 28.5 4
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Created 1 atoms
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Time spent = 0.000167847 secs
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create_atoms 1 single 23 26 4
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||||||
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Created 1 atoms
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Time spent = 0.000179052 secs
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||||||
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create_atoms 1 single 38 27 4
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||||||
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Created 1 atoms
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||||||
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Time spent = 0.000169992 secs
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||||||
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create_atoms 1 single 37.5 4.5 4
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||||||
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Created 1 atoms
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||||||
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Time spent = 0.000166178 secs
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||||||
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create_atoms 1 single 41.5 47.5 4
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||||||
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Created 1 atoms
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||||||
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Time spent = 0.000172138 secs
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||||||
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create_atoms 1 single 20.5 37.5 4
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||||||
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Created 1 atoms
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||||||
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Time spent = 0.000165939 secs
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||||||
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create_atoms 1 single 5 8 4
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||||||
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Created 1 atoms
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||||||
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Time spent = 0.00018096 secs
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||||||
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create_atoms 1 single 2.5 16.5 4
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||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165939 secs
|
||||||
|
create_atoms 1 single 38.5 45.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 9 0 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000168085 secs
|
||||||
|
create_atoms 1 single 39 32 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000170946 secs
|
||||||
|
create_atoms 1 single 45.5 11.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.00018096 secs
|
||||||
|
create_atoms 1 single 40 0 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000168085 secs
|
||||||
|
create_atoms 1 single 44.5 2.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165939 secs
|
||||||
|
create_atoms 1 single 4.5 44.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000168085 secs
|
||||||
|
create_atoms 1 single 24.5 13.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165939 secs
|
||||||
|
create_atoms 1 single 47.5 23.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.00018096 secs
|
||||||
|
create_atoms 1 single 1 20 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000166893 secs
|
||||||
|
create_atoms 1 single 38.5 31.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000168085 secs
|
||||||
|
create_atoms 1 single 12.5 12.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000169992 secs
|
||||||
|
create_atoms 1 single 2 27 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000188828 secs
|
||||||
|
create_atoms 1 single 21 5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000174999 secs
|
||||||
|
create_atoms 1 single 47 12 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 32.5 46.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165939 secs
|
||||||
|
create_atoms 1 single 9.5 40.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000166893 secs
|
||||||
|
create_atoms 1 single 8.5 2.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 41.5 22.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000174046 secs
|
||||||
|
create_atoms 1 single 29 11 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000166893 secs
|
||||||
|
create_atoms 1 single 3.5 3.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165224 secs
|
||||||
|
create_atoms 1 single 5 21 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 46.5 31.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000166178 secs
|
||||||
|
create_atoms 1 single 35 46 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000183105 secs
|
||||||
|
create_atoms 1 single 40.5 41.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 10 22 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 43.5 14.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000169992 secs
|
||||||
|
create_atoms 1 single 42 42 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165939 secs
|
||||||
|
create_atoms 1 single 4 26 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000174999 secs
|
||||||
|
create_atoms 1 single 19 34 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000163078 secs
|
||||||
|
create_atoms 1 single 33 9 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 0.5 45.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000163078 secs
|
||||||
|
create_atoms 1 single 30.5 32.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 25.5 5.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000178099 secs
|
||||||
|
create_atoms 1 single 47.5 39.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000165939 secs
|
||||||
|
create_atoms 1 single 15 13 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 21 21 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 14 28 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 9 34 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000174999 secs
|
||||||
|
create_atoms 1 single 7 38 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000175953 secs
|
||||||
|
create_atoms 1 single 11 35 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 20.5 45.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156879 secs
|
||||||
|
create_atoms 1 single 30.5 31.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000159979 secs
|
||||||
|
create_atoms 1 single 32.5 2.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000166178 secs
|
||||||
|
create_atoms 1 single 21.5 3.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000157833 secs
|
||||||
|
create_atoms 1 single 23 12 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 4.5 33.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156879 secs
|
||||||
|
create_atoms 1 single 46 43 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 42.5 45.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156879 secs
|
||||||
|
create_atoms 1 single 4.5 10.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000158072 secs
|
||||||
|
create_atoms 1 single 33.5 15.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000157833 secs
|
||||||
|
create_atoms 1 single 24 5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154018 secs
|
||||||
|
create_atoms 1 single 13 16 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000158072 secs
|
||||||
|
create_atoms 1 single 16.5 23.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156164 secs
|
||||||
|
create_atoms 1 single 45.5 28.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000247002 secs
|
||||||
|
create_atoms 1 single 44.5 5.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156164 secs
|
||||||
|
create_atoms 1 single 27.5 46.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 44.5 12.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000157833 secs
|
||||||
|
create_atoms 1 single 12 41 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156879 secs
|
||||||
|
create_atoms 1 single 6 4 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.0001688 secs
|
||||||
|
create_atoms 1 single 31.5 10.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.00015521 secs
|
||||||
|
create_atoms 1 single 1 44 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 31 4 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156879 secs
|
||||||
|
create_atoms 1 single 21 33 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000156879 secs
|
||||||
|
create_atoms 1 single 3 33 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164032 secs
|
||||||
|
create_atoms 1 single 15 10 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.0001719 secs
|
||||||
|
create_atoms 1 single 28.5 22.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000153065 secs
|
||||||
|
create_atoms 1 single 43 1 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 3.5 0.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 41 37 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000153065 secs
|
||||||
|
create_atoms 1 single 18.5 43.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000213146 secs
|
||||||
|
create_atoms 1 single 17 27 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000159979 secs
|
||||||
|
create_atoms 1 single 3 5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000153065 secs
|
||||||
|
create_atoms 1 single 18.5 23.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 31.5 14.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 41 31 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 22 3 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.00015521 secs
|
||||||
|
create_atoms 1 single 14.5 40.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154018 secs
|
||||||
|
create_atoms 1 single 9 38 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154018 secs
|
||||||
|
create_atoms 1 single 36 42 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 33 22 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000163078 secs
|
||||||
|
create_atoms 1 single 15.5 47.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 3 0 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 25.5 27.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000176907 secs
|
||||||
|
create_atoms 1 single 2.5 28.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 29.5 28.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000162125 secs
|
||||||
|
create_atoms 1 single 44.5 18.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000152826 secs
|
||||||
|
create_atoms 1 single 26 40 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 41 27 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000158072 secs
|
||||||
|
create_atoms 1 single 39.5 5.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000155926 secs
|
||||||
|
create_atoms 1 single 3 38 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000152826 secs
|
||||||
|
create_atoms 1 single 35 29 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 11 19 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164986 secs
|
||||||
|
create_atoms 1 single 18 1 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146866 secs
|
||||||
|
create_atoms 1 single 39.5 40.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146866 secs
|
||||||
|
create_atoms 1 single 46 17 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 1.5 23.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154018 secs
|
||||||
|
create_atoms 1 single 28.5 23.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 10 28 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000159979 secs
|
||||||
|
create_atoms 1 single 19 47 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000148058 secs
|
||||||
|
create_atoms 1 single 10.5 16.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000147104 secs
|
||||||
|
create_atoms 1 single 38 45 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 42.5 41.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000161886 secs
|
||||||
|
create_atoms 1 single 47.5 42.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000147104 secs
|
||||||
|
create_atoms 1 single 38 7 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 10 44 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 29.5 27.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 45 30 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 3 9 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154018 secs
|
||||||
|
create_atoms 1 single 8.5 35.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 24 44 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 47 4 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 7.5 8.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 32.5 41.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000157833 secs
|
||||||
|
create_atoms 1 single 0.5 34.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 11 8 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000147104 secs
|
||||||
|
create_atoms 1 single 2 40 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 25 24 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 47.5 6.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000147104 secs
|
||||||
|
create_atoms 1 single 39.5 28.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 17 21 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000164032 secs
|
||||||
|
create_atoms 1 single 32 43 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 16.5 29.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 34 34 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 11.5 3.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154018 secs
|
||||||
|
create_atoms 1 single 39 22 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 24.5 36.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 33 31 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 35.5 35.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 14.5 34.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146866 secs
|
||||||
|
create_atoms 1 single 34 28 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000153065 secs
|
||||||
|
create_atoms 1 single 37 41 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 33 46 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 27.5 28.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145197 secs
|
||||||
|
create_atoms 1 single 40.5 22.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000150919 secs
|
||||||
|
create_atoms 1 single 27.5 1.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 12 2 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000151873 secs
|
||||||
|
create_atoms 1 single 36 43 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144005 secs
|
||||||
|
create_atoms 1 single 28.5 9.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 20.5 25.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 3 3 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144005 secs
|
||||||
|
create_atoms 1 single 38 33 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 3 20 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000154972 secs
|
||||||
|
create_atoms 1 single 35 11 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000145912 secs
|
||||||
|
create_atoms 1 single 5 25 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144005 secs
|
||||||
|
create_atoms 1 single 36.5 6.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144005 secs
|
||||||
|
create_atoms 1 single 19.5 24.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000236988 secs
|
||||||
|
create_atoms 1 single 27 41 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000169992 secs
|
||||||
|
create_atoms 1 single 39.5 11.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138998 secs
|
||||||
|
create_atoms 1 single 21.5 2.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000136852 secs
|
||||||
|
create_atoms 1 single 46.5 15.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138998 secs
|
||||||
|
create_atoms 1 single 13 24 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000137091 secs
|
||||||
|
create_atoms 1 single 11 37 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144005 secs
|
||||||
|
create_atoms 1 single 11.5 31.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000144958 secs
|
||||||
|
create_atoms 1 single 47 0 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138044 secs
|
||||||
|
create_atoms 1 single 25.5 17.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.00014019 secs
|
||||||
|
create_atoms 1 single 32 11 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138044 secs
|
||||||
|
create_atoms 1 single 8 17 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138044 secs
|
||||||
|
create_atoms 1 single 27.5 12.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000137806 secs
|
||||||
|
create_atoms 1 single 25 7 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000146151 secs
|
||||||
|
create_atoms 1 single 25.5 37.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000139952 secs
|
||||||
|
create_atoms 1 single 12 15 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138044 secs
|
||||||
|
create_atoms 1 single 1 7 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138998 secs
|
||||||
|
create_atoms 1 single 18.5 47.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138044 secs
|
||||||
|
create_atoms 1 single 5 38 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000136852 secs
|
||||||
|
create_atoms 1 single 42 19 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000149012 secs
|
||||||
|
create_atoms 1 single 30.5 7.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138044 secs
|
||||||
|
create_atoms 1 single 42.5 7.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000138998 secs
|
||||||
|
create_atoms 1 single 26.5 18.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000153065 secs
|
||||||
|
create_atoms 1 single 18.5 1.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000137091 secs
|
||||||
|
create_atoms 1 single 41.5 10.5 4
|
||||||
|
Created 1 atoms
|
||||||
|
Time spent = 0.000140905 secs
|
||||||
|
|
||||||
|
# define frozen substrate and mobile atoms
|
||||||
|
|
||||||
|
region base block INF INF INF INF 0 1.8
|
||||||
|
set region base type 2
|
||||||
|
18432 settings made for type
|
||||||
|
group base type 2
|
||||||
|
18432 atoms in group base
|
||||||
|
group mobile type 1
|
||||||
|
18616 atoms in group mobile
|
||||||
|
|
||||||
|
# pair style
|
||||||
|
|
||||||
|
pair_style eam/alloy
|
||||||
|
pair_coeff * * ptvoterlammps.eam Pt Pt
|
||||||
|
|
||||||
|
neighbor 0.5 bin
|
||||||
|
neigh_modify every 1 delay 5 check yes
|
||||||
|
|
||||||
|
fix 1 mobile nve
|
||||||
|
fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes
|
||||||
|
fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes
|
||||||
|
fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes
|
||||||
|
fix 2 mobile langevin 400.0 400.0 1.0 826626413 zero yes
|
||||||
|
|
||||||
|
timestep 0.005
|
||||||
|
|
||||||
|
compute tmobile mobile temp
|
||||||
|
|
||||||
|
thermo 100
|
||||||
|
thermo_modify temp tmobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488)
|
||||||
|
|
||||||
|
# thermal equilibration
|
||||||
|
|
||||||
|
run 1000
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 5 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.07583
|
||||||
|
ghost atom cutoff = 12
|
||||||
|
binsize = 3.03792, bins = 62 62 7
|
||||||
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
|
(1) pair eam/alloy, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d/newton
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 3.359 | 3.359 | 3.36 Mbytes
|
||||||
|
Step Temp E_pair E_mol TotEng Press
|
||||||
|
0 0 -206220.22 0 -206220.22 -52155.664
|
||||||
|
100 188.18127 -206044.43 0 -205591.63 -25068.83
|
||||||
|
200 274.34464 -205860.78 0 -205200.66 -40191.797
|
||||||
|
300 325.66286 -205750.01 0 -204966.4 -31510.222
|
||||||
|
400 352.48242 -205675.42 0 -204827.28 -35058.064
|
||||||
|
500 370.88571 -205619.66 0 -204727.25 -32735.022
|
||||||
|
600 388.62129 -205592.87 0 -204657.78 -33904.556
|
||||||
|
700 389.54874 -205579.73 0 -204642.4 -32769.852
|
||||||
|
800 395.56074 -205576.82 0 -204625.03 -33755.948
|
||||||
|
900 398.03458 -205564.48 0 -204606.74 -32777.103
|
||||||
|
1000 401.24089 -205562.85 0 -204597.4 -33785.341
|
||||||
|
Loop time of 4.3687 on 16 procs for 1000 steps with 37048 atoms
|
||||||
|
|
||||||
|
Performance: 98.885 ns/day, 0.243 hours/ns, 228.901 timesteps/s
|
||||||
|
98.4% CPU use with 16 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 3.2988 | 3.3828 | 3.4667 | 2.3 | 77.43
|
||||||
|
Neigh | 0.20856 | 0.23127 | 0.24382 | 1.9 | 5.29
|
||||||
|
Comm | 0.33313 | 0.45075 | 0.55485 | 9.2 | 10.32
|
||||||
|
Output | 0.00042987 | 0.00044042 | 0.00049591 | 0.0 | 0.01
|
||||||
|
Modify | 0.18811 | 0.28363 | 0.36798 | 9.7 | 6.49
|
||||||
|
Other | | 0.01983 | | | 0.45
|
||||||
|
|
||||||
|
Nlocal: 2315.5 ave 2332 max 2297 min
|
||||||
|
Histogram: 2 0 0 3 4 0 2 1 2 2
|
||||||
|
Nghost: 3186.31 ave 3205 max 3170 min
|
||||||
|
Histogram: 2 1 3 0 2 3 2 1 0 2
|
||||||
|
Neighs: 55590.9 ave 56174 max 55103 min
|
||||||
|
Histogram: 2 2 1 1 4 1 3 0 0 2
|
||||||
|
|
||||||
|
Total # of neighbors = 889454
|
||||||
|
Ave neighs/atom = 24.0082
|
||||||
|
Neighbor list builds = 105
|
||||||
|
Dangerous builds = 0
|
||||||
|
reset_timestep 0
|
||||||
|
|
||||||
|
# pin base so will not move during quenches
|
||||||
|
|
||||||
|
fix freeze base setforce 0.0 0.0 0.0
|
||||||
|
|
||||||
|
# event detection
|
||||||
|
|
||||||
|
compute event all event/displace ${cutevent}
|
||||||
|
compute event all event/displace 1.1
|
||||||
|
|
||||||
|
# hyper/local
|
||||||
|
|
||||||
|
fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost}
|
||||||
|
fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0
|
||||||
|
|
||||||
|
# thermo output
|
||||||
|
|
||||||
|
thermo_style custom step temp pe f_HL f_HL[*]
|
||||||
|
WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:705)
|
||||||
|
|
||||||
|
thermo_modify lost ignore
|
||||||
|
thermo_modify temp tmobile
|
||||||
|
WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488)
|
||||||
|
|
||||||
|
thermo ${nevent}
|
||||||
|
thermo 100
|
||||||
|
|
||||||
|
# dump
|
||||||
|
|
||||||
|
region substrate block INF INF INF INF 1.8 3.8
|
||||||
|
region adatoms block INF INF INF INF 3.8 INF
|
||||||
|
variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms)
|
||||||
|
|
||||||
|
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||||
|
dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01
|
||||||
|
dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green
|
||||||
|
|
||||||
|
# run
|
||||||
|
|
||||||
|
hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||||
|
hyper 1500 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||||
|
hyper 1500 100 HL event min ${tol} ${tol} 1000 1000 dump 1
|
||||||
|
hyper 1500 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1
|
||||||
|
hyper 1500 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1
|
||||||
|
WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:133)
|
||||||
|
Neighbor list info ...
|
||||||
|
update every 1 steps, delay 0 steps, check yes
|
||||||
|
max neighbors/atom: 2000, page size: 100000
|
||||||
|
master list distance cutoff = 6.07583
|
||||||
|
ghost atom cutoff = 12
|
||||||
|
binsize = 3.03792, bins = 62 62 7
|
||||||
|
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||||
|
(1) pair eam/alloy, perpetual
|
||||||
|
attributes: half, newton on
|
||||||
|
pair build: half/bin/atomonly/newton
|
||||||
|
stencil: half/bin/3d/newton
|
||||||
|
bin: standard
|
||||||
|
(2) fix hyper/local, occasional
|
||||||
|
attributes: full, newton on, cut 10
|
||||||
|
pair build: full/bin/atomonly
|
||||||
|
stencil: full/bin/3d
|
||||||
|
bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 7.566 | 7.567 | 7.567 Mbytes
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
0 401.24089 -205562.85 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 0 0 0 0 0 0 0 0 0 0
|
||||||
|
77 401.24089 -206534.96 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 0 0 0 0 0 0 1540 0 0 0
|
||||||
|
Loop time of 0.540347 on 16 procs for 77 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
0 401.24089 -205562.85 23.271302 74 0.18753621 1 6.0138739 703.62325 0 0.55802338 3.5350432 0 0 0 4e+19 10.115141 10.115141 0 0 0 0 0 0 0 0 0
|
||||||
|
100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
|
||||||
|
Loop time of 0.579085 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
|
||||||
|
184 399.15639 -206534.96 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 49.934783 0.21714886 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 3680 0 0 0
|
||||||
|
Loop time of 0.556056 on 16 procs for 84 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
100 399.15639 -205546.21 22.903938 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0
|
||||||
|
200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
|
||||||
|
Loop time of 0.581214 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
|
||||||
|
275 403.01717 -206534.96 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 66.145455 0.29040418 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 5500 0 0 0
|
||||||
|
Loop time of 0.481812 on 16 procs for 75 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
200 403.01717 -205543.17 21.115577 91 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0
|
||||||
|
300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
|
||||||
|
Loop time of 0.5757 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
|
||||||
|
377 399.01963 -206534.96 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 73.225464 0.31760598 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 7540 0 0 0
|
||||||
|
Loop time of 0.514907 on 16 procs for 77 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
300 399.01963 -205541.46 19.137003 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0
|
||||||
|
400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
|
||||||
|
Loop time of 0.577371 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
|
||||||
|
471 398.15351 -206534.96 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 78.163482 0.33881076 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 9420 0 0 0
|
||||||
|
Loop time of 0.465473 on 16 procs for 71 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
400 398.15351 -205544.87 20.470689 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0
|
||||||
|
500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
|
||||||
|
Loop time of 0.579188 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
|
||||||
|
577 400.29399 -206534.96 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 79.710572 0.3455768 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 11540 0 0 0
|
||||||
|
Loop time of 0.502193 on 16 procs for 77 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
500 400.29399 -205544.98 17.051107 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0
|
||||||
|
600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
|
||||||
|
Loop time of 0.694955 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
|
||||||
|
680 400.96099 -206534.96 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 81.188235 0.35174818 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 13600 0 0 0
|
||||||
|
Loop time of 0.529041 on 16 procs for 80 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
600 400.96099 -205544.56 20.904088 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0
|
||||||
|
700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.1853748 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0
|
||||||
|
Loop time of 0.590093 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.2139704 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0
|
||||||
|
790 397.78618 -206534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.1995704 81.625316 0.35310868 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 15800 0 0 0
|
||||||
|
Loop time of 0.594281 on 16 procs for 90 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
700 397.78618 -205534.96 20.236364 94 0.51088027 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.205089 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 1 2 6
|
||||||
|
800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6
|
||||||
|
Loop time of 0.583824 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6
|
||||||
|
872 399.66919 -206535.54 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 84.739679 0.36548679 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 17440 1 2 6
|
||||||
|
Loop time of 0.46886 on 16 procs for 72 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
800 399.66919 -205547.44 21.2852 94 0.44964213 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 2 4 13
|
||||||
|
900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
|
||||||
|
Loop time of 0.585137 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
|
||||||
|
975 401.5853 -206535.54 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 84.939487 0.36762438 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 19500 2 4 13
|
||||||
|
Loop time of 0.502012 on 16 procs for 75 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
900 401.5853 -205544.22 19.307938 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13
|
||||||
|
1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
|
||||||
|
Loop time of 0.588597 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
|
||||||
|
1083 395.06218 -206535.54 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 85.421053 0.36763584 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 21660 2 4 13
|
||||||
|
Loop time of 0.543222 on 16 procs for 83 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1000 395.06218 -205526.35 17.514191 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13
|
||||||
|
1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13
|
||||||
|
Loop time of 0.590075 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13
|
||||||
|
1177 400.04484 -206535.53 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 86.464741 0.37201529 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 23540 2 4 13
|
||||||
|
Loop time of 0.500839 on 16 procs for 77 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1100 400.04484 -205545.92 19.518413 89 0.429675 0.39705701 6.0137119 703.6043 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 3 6 19
|
||||||
|
1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
|
||||||
|
Loop time of 0.583971 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
|
||||||
|
1277 400.7462 -206535.53 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 86.806578 0.37396584 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 25540 3 6 19
|
||||||
|
Loop time of 0.509118 on 16 procs for 77 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1200 400.7462 -205543.2 21.169281 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19
|
||||||
|
1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
|
||||||
|
Loop time of 0.587306 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
|
||||||
|
1375 398.53702 -206535.53 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 87.455273 0.37616341 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 27500 3 6 19
|
||||||
|
Loop time of 0.483781 on 16 procs for 75 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1300 398.53702 -205539.33 21.35787 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19
|
||||||
|
1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
|
||||||
|
Loop time of 0.586411 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
|
||||||
|
1471 402.80537 -206535.53 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 88.193746 0.37856948 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 29420 3 6 19
|
||||||
|
Loop time of 0.473799 on 16 procs for 71 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1400 402.80537 -205549.3 19.481632 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19
|
||||||
|
1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19
|
||||||
|
Loop time of 0.587342 on 16 procs for 100 steps with 37048 atoms
|
||||||
|
|
||||||
|
Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23]
|
||||||
|
1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19
|
||||||
|
1574 402.0803 -206535.53 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 88.491741 0.37898213 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 31480 3 6 19
|
||||||
|
Loop time of 0.493982 on 16 procs for 74 steps with 37048 atoms
|
||||||
|
|
||||||
|
Final hyper stats ...
|
||||||
|
|
||||||
|
Cummulative quantities for fix hyper:
|
||||||
|
hyper time = 30000
|
||||||
|
event timesteps = 3
|
||||||
|
# of atoms in events = 6
|
||||||
|
Quantities for this hyper run:
|
||||||
|
event timesteps = 3
|
||||||
|
# of atoms in events = 6
|
||||||
|
max length of any bond = 4.4266
|
||||||
|
max drift distance of any atom = 2.31777
|
||||||
|
fraction of steps & bonds with zero bias = 0.0704091
|
||||||
|
Current quantities:
|
||||||
|
ave bonds/atom = 6.01371
|
||||||
|
Cummulative quantities specific tofix hyper/local:
|
||||||
|
# of new bonds formed = 19
|
||||||
|
max bonds/atom = 13
|
||||||
|
Quantities for this hyper run specific to fix hyper/local:
|
||||||
|
ave boosted bonds/step = 92.8573
|
||||||
|
ave boost coeff of all bonds = 0.397679
|
||||||
|
max boost coeff of any bond = 0.414894
|
||||||
|
min boost coeff of any bond = 0.383728
|
||||||
|
max dist from my box of any non-maxstrain bond ghost atom = 10.333
|
||||||
|
max dist from my box of any bond ghost atom = 10.3858
|
||||||
|
count of ghost bond neighbors not found on reneighbor steps = 0
|
||||||
|
lost bond partners = 0
|
||||||
|
ave bias coeff for lost bond partners = 0
|
||||||
|
bias overlaps = 0
|
||||||
|
non-matching bias coeffs = 0
|
||||||
|
CPU time for bond builds = 0.044807
|
||||||
|
Current quantities specific to fix hyper/local:
|
||||||
|
neighbor bonds/bond = 703.604
|
||||||
|
ave boost coeff for all bonds = 0.396356
|
||||||
|
|
||||||
|
Loop time of 17.9972 on 16 procs for 1500 steps with 37048 atoms
|
||||||
|
|
||||||
|
Performance: 36.006 ns/day, 0.667 hours/ns, 83.346 timesteps/s
|
||||||
|
120.7% CPU use with 16 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
Hyper stats:
|
||||||
|
Dynamics time (%) = 8.87027 (49.2869)
|
||||||
|
Quench time (%) = 8.15972 (45.3388)
|
||||||
|
Other time (%) = 1.2212 (6.78552)
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 11.6 | 11.848 | 12.043 | 3.9 | 65.83
|
||||||
|
Neigh | 0.50025 | 0.52638 | 0.55163 | 2.1 | 2.92
|
||||||
|
Comm | 0.34528 | 0.49905 | 0.66742 | 13.3 | 2.77
|
||||||
|
Output | 0.0021305 | 0.0021461 | 0.0022686 | 0.1 | 0.01
|
||||||
|
Modify | 3.7498 | 3.9009 | 3.9786 | 2.8 | 21.67
|
||||||
|
Other | | 1.221 | | | 6.79
|
||||||
|
|
||||||
|
Nlocal: 2315.5 ave 2361 max 2267 min
|
||||||
|
Histogram: 1 1 0 4 2 1 3 3 0 1
|
||||||
|
Nghost: 3187.88 ave 3236 max 3141 min
|
||||||
|
Histogram: 1 0 3 2 2 1 4 1 1 1
|
||||||
|
Neighs: 53950.6 ave 54989 max 53049 min
|
||||||
|
Histogram: 2 0 3 2 1 2 4 1 0 1
|
||||||
|
FullNghs: 542951 ave 554654 max 533224 min
|
||||||
|
Histogram: 1 2 3 1 2 2 2 2 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 8687214
|
||||||
|
Ave neighs/atom = 234.485
|
||||||
|
Neighbor list builds = 165
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:22
|
||||||
@ -98,6 +98,7 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
|
|
||||||
int iarg = 10;
|
int iarg = 10;
|
||||||
while (iarg < narg) {
|
while (iarg < narg) {
|
||||||
|
/*
|
||||||
if (strcmp(arg[iarg],"histo") == 0) {
|
if (strcmp(arg[iarg],"histo") == 0) {
|
||||||
if (iarg+5 > narg) error->all(FLERR,"Illegal fix hyper/local command");
|
if (iarg+5 > narg) error->all(FLERR,"Illegal fix hyper/local command");
|
||||||
histoflag = 1;
|
histoflag = 1;
|
||||||
@ -109,8 +110,9 @@ FixHyperLocal::FixHyperLocal(LAMMPS *lmp, int narg, char **arg) :
|
|||||||
histo_delta <= 0.0 || histo_print <= 0)
|
histo_delta <= 0.0 || histo_print <= 0)
|
||||||
error->all(FLERR,"Illegal fix hyper/local command");
|
error->all(FLERR,"Illegal fix hyper/local command");
|
||||||
iarg += 5;
|
iarg += 5;
|
||||||
|
*/
|
||||||
|
|
||||||
} else if (strcmp(arg[iarg],"lostbond") == 0) {
|
if (strcmp(arg[iarg],"lostbond") == 0) {
|
||||||
if (iarg+2 > narg) error->all(FLERR,"Illegal fix hyper/local command");
|
if (iarg+2 > narg) error->all(FLERR,"Illegal fix hyper/local command");
|
||||||
if (strcmp(arg[iarg+1],"error") == 0) lostbond = ERROR;
|
if (strcmp(arg[iarg+1],"error") == 0) lostbond = ERROR;
|
||||||
else if (strcmp(arg[iarg+1],"warn") == 0) lostbond = WARN;
|
else if (strcmp(arg[iarg+1],"warn") == 0) lostbond = WARN;
|
||||||
@ -272,7 +274,7 @@ void FixHyperLocal::init()
|
|||||||
if (cutghost < dcut)
|
if (cutghost < dcut)
|
||||||
error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - "
|
error->all(FLERR,"Fix hyper/local bond cutoff exceeds ghost atom range - "
|
||||||
"use comm_modify cutoff command");
|
"use comm_modify cutoff command");
|
||||||
if (cutghost < dcut+cutbond && me == 0)
|
if (cutghost < dcut+cutbond/2.0 && me == 0)
|
||||||
error->warning(FLERR,"Fix hyper/local ghost atom range "
|
error->warning(FLERR,"Fix hyper/local ghost atom range "
|
||||||
"may not allow for atom drift between events");
|
"may not allow for atom drift between events");
|
||||||
}
|
}
|
||||||
@ -655,6 +657,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag)
|
|||||||
|
|
||||||
// DEBUG info for Max and Min bias coeffs every step
|
// DEBUG info for Max and Min bias coeffs every step
|
||||||
|
|
||||||
|
/*
|
||||||
// if (update->ntimestep >= 300000) {
|
// if (update->ntimestep >= 300000) {
|
||||||
if (update->ntimestep >= 0) {
|
if (update->ntimestep >= 0) {
|
||||||
|
|
||||||
@ -795,6 +798,7 @@ void FixHyperLocal::pre_reverse(int eflag, int vflag)
|
|||||||
inbondi,inbondj,incoeff,inbias,instraddle,mbrmax);
|
inbondi,inbondj,incoeff,inbias,instraddle,mbrmax);
|
||||||
}
|
}
|
||||||
}
|
}
|
||||||
|
*/
|
||||||
|
|
||||||
// end of DEBUG
|
// end of DEBUG
|
||||||
|
|
||||||
|
|||||||
@ -178,7 +178,6 @@ void Hyper::command(int narg, char **arg)
|
|||||||
|
|
||||||
nbuild = ndanger = 0;
|
nbuild = ndanger = 0;
|
||||||
time_dynamics = time_quench = 0.0;
|
time_dynamics = time_quench = 0.0;
|
||||||
double clock = 0.0;
|
|
||||||
|
|
||||||
if (hyperenable) fix_hyper->init_hyper();
|
if (hyperenable) fix_hyper->init_hyper();
|
||||||
|
|
||||||
@ -227,14 +226,10 @@ void Hyper::command(int narg, char **arg)
|
|||||||
}
|
}
|
||||||
|
|
||||||
fix_event->restore_state_quench();
|
fix_event->restore_state_quench();
|
||||||
|
istep = update->ntimestep - update->beginstep;
|
||||||
// NOTE: replace clock with hypertime
|
|
||||||
//clock = clock + t_event*universe->nworlds;
|
|
||||||
if (stepmode == 0) istep = update->ntimestep - update->beginstep;
|
|
||||||
else istep = clock;
|
|
||||||
}
|
}
|
||||||
|
|
||||||
if (stepmode) nsteps = update->ntimestep - update->beginstep;
|
nsteps = update->ntimestep - update->beginstep;
|
||||||
|
|
||||||
// set total timers and counters so Finish() will process them
|
// set total timers and counters so Finish() will process them
|
||||||
|
|
||||||
@ -302,6 +297,7 @@ void Hyper::command(int narg, char **arg)
|
|||||||
if (screen) {
|
if (screen) {
|
||||||
fprintf(screen,"Cummulative quantities for fix hyper:\n");
|
fprintf(screen,"Cummulative quantities for fix hyper:\n");
|
||||||
fprintf(screen," hyper time = %g\n",t_hyper);
|
fprintf(screen," hyper time = %g\n",t_hyper);
|
||||||
|
fprintf(screen," time boost factor = %g\n",t_hyper/(nsteps*update->dt));
|
||||||
fprintf(screen," event timesteps = %d\n",nevent_running);
|
fprintf(screen," event timesteps = %d\n",nevent_running);
|
||||||
fprintf(screen," # of atoms in events = %d\n",nevent_atoms_running);
|
fprintf(screen," # of atoms in events = %d\n",nevent_atoms_running);
|
||||||
fprintf(screen,"Quantities for this hyper run:\n");
|
fprintf(screen,"Quantities for this hyper run:\n");
|
||||||
@ -504,7 +500,6 @@ void Hyper::options(int narg, char **arg)
|
|||||||
ftol = 1.0e-4;
|
ftol = 1.0e-4;
|
||||||
maxiter = 40;
|
maxiter = 40;
|
||||||
maxeval = 50;
|
maxeval = 50;
|
||||||
stepmode = 0;
|
|
||||||
dumpflag = 0;
|
dumpflag = 0;
|
||||||
ndump = 0;
|
ndump = 0;
|
||||||
dumplist = NULL;
|
dumplist = NULL;
|
||||||
@ -521,13 +516,6 @@ void Hyper::options(int narg, char **arg)
|
|||||||
if (maxiter < 0) error->all(FLERR,"Illegal hyper command");
|
if (maxiter < 0) error->all(FLERR,"Illegal hyper command");
|
||||||
iarg += 5;
|
iarg += 5;
|
||||||
|
|
||||||
} else if (strcmp(arg[iarg],"time") == 0) {
|
|
||||||
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
|
|
||||||
if (strcmp(arg[iarg+1],"steps") == 0) stepmode = 0;
|
|
||||||
else if (strcmp(arg[iarg+1],"clock") == 0) stepmode = 1;
|
|
||||||
else error->all(FLERR,"Illegal hyper command");
|
|
||||||
iarg += 2;
|
|
||||||
|
|
||||||
} else if (strcmp(arg[iarg],"dump") == 0) {
|
} else if (strcmp(arg[iarg],"dump") == 0) {
|
||||||
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
|
if (iarg+2 > narg) error->all(FLERR,"Illegal hyper command");
|
||||||
dumpflag = 1;
|
dumpflag = 1;
|
||||||
|
|||||||
Reference in New Issue
Block a user