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more example bug fixes

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This commit is contained in:
Steve Plimpton
2022-06-15 17:08:54 -06:00
parent a5745d925a
commit 12d6983c9b
49 changed files with 389 additions and 2175 deletions
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15
examples/mdi/in.series.driver
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@ -4,10 +4,9 @@ variable x index 5
variable y index 5
variable z index 5
variable ifile loop 3
variable rho index 0.7 0.8 0.9
mdi start
mdi connect
label LOOP
@ -25,24 +24,20 @@ label LOOP
neighbor 0.3 bin
neigh_modify delay 0 every 1 check yes
fix 1 all mdi/qm add no virial yes external yes
fix 1 all mdi/qm add no virial yes connect no
variable epress equal (f_1[1]+f_1[2]+f_1[3])/3
thermo_style custom step temp f_1 v_epress f_1[1] f_1[2] f_1[3]
run 0
write_dump all custom dump.series.driver.${ifile} &
id type x y z f_1[1] f_1[2] f_1[3] modify sort id
write_dump all custom dump.series.driver &
id type x y z f_1[1] f_1[2] f_1[3] modify sort id append yes
# cannot do "clear" b/c will shutdown MDI engine
# have to
clear
next ifile
next rho
jump SELF LOOP
mdi stop
mdi exit