Dear All,
I have the following loop:
dump 1 all xyz 1000 ani.xyz
label loopa
variable la loop 300
run 100
minimize 0.0 1.0e.8 10 10
displace_atoms gleadr move 0 0 1 units box
next la
jump SELF loopa
label breaka
variable la delete
I would expect that approximately it writes out 30 xyz frames, however
it seems, because of the minimize it dumps out 300. How can I avoid
the minimize to dump? Or is there an explicit way to print out xyz
without dump, after the run 100 line?.
thanks
David
There are easier ways but I usually do this. This way you will have 31 frames the first one and another 30 ones
dump 1 all xyz 1 ani.xyz
run 0
undump 1
label loopa
variable la loop 30
label loopb
variable lb loop 10
run 100
minimize 0.0 1.0e.8 10 10
displace_atoms gleadr move 0 0 1 units box
next lb
jump SELF loopb
variable lb delete
dump 1 all xyz 1000 ani.xyz
dump_modify 1 append yes
run 0
undump 1
next la
jump SELF loopa
label breaka
variable la delete
Dear All,
I have the following loop:
dump 1 all xyz 1000 ani.xyz
label loopa
variable la loop 300
run 100
minimize 0.0 1.0e.8 10 10
displace_atoms gleadr move 0 0 1 units box
next la
jump SELF loopa
label breaka
variable la delete
I would expect that approximately it writes out 30 xyz frames, however
it seems, because of the minimize it dumps out 300. How can I avoid
the minimize to dump?
you have to turn the dump off. but you also have
to reset the time step to disregard the steps added
to the time step counter due to the minimize command.
something like this should do what you ask for:
variable chunk equal 100
variable runstep equal v_la*v_chunk+1
label loopa
variable la loop 300
dump 1 all xyz 1000 melt.xyz
dump_modify 1 append yes first no
run ${chunk} post no
undump 1
minimize 0.0 1.0e.8 10 10
reset_timestep ${runstep}
displace_atoms gleadr move 0 0 1 units box
next la
jump SELF loopa
label breaka
variable la delete
Or is there an explicit way to print out xyz
without dump, after the run 100 line?.
no. you can emulate that with dump, dump_modify
and using run 0 statements.
axel.