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add run 0 to USER-TALLY examples to enforce shake constraints on step 0

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(cherry picked from commit 433741564d)
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Axel Kohlmeyer
2016-08-10 20:25:44 -04:00
parent 2fff78a78e
commit 2a6561e52a
3 changed files with 9 additions and 0 deletions
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3
examples/USER/tally/in.force
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@ -25,6 +25,9 @@ neighbor 2.0 bin
fix 1 all shake 0.0001 20 0 b 1 a 1 fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0 fix 2 all nvt temp 300.0 300.0 100.0
# make certain that shake constraints are satisfied
run 0 post no
group one molecule 1 2 group one molecule 1 2
# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords # the following section shows equivalences between using the force/tally compute and other computes and thermo keywords

3
examples/USER/tally/in.pe
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@ -25,6 +25,9 @@ neighbor 2.0 bin
fix 1 all shake 0.0001 20 0 b 1 a 1 fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0 fix 2 all nvt temp 300.0 300.0 100.0
# make certain that shake constraints are satisfied
run 0 post no
group oxy type 1 group oxy type 1
group hyd type 2 group hyd type 2

3
examples/USER/tally/in.stress
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@ -25,6 +25,9 @@ neighbor 2.0 bin
fix 1 all shake 0.0001 20 0 b 1 a 1 fix 1 all shake 0.0001 20 0 b 1 a 1
fix 2 all nvt temp 300.0 300.0 100.0 fix 2 all nvt temp 300.0 300.0 100.0
# make certain that shake constraints are satisfied
run 0 post no
group one molecule 1 2 group one molecule 1 2
# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords # the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords