forked from lijiext/lammps
add run 0 to USER-TALLY examples to enforce shake constraints on step 0
(cherry picked from commit 433741564d
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@ -25,6 +25,9 @@ neighbor 2.0 bin
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fix 1 all shake 0.0001 20 0 b 1 a 1
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fix 2 all nvt temp 300.0 300.0 100.0
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# make certain that shake constraints are satisfied
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run 0 post no
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group one molecule 1 2
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# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords
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@ -25,6 +25,9 @@ neighbor 2.0 bin
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fix 1 all shake 0.0001 20 0 b 1 a 1
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fix 2 all nvt temp 300.0 300.0 100.0
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# make certain that shake constraints are satisfied
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run 0 post no
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group oxy type 1
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group hyd type 2
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@ -25,6 +25,9 @@ neighbor 2.0 bin
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fix 1 all shake 0.0001 20 0 b 1 a 1
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fix 2 all nvt temp 300.0 300.0 100.0
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# make certain that shake constraints are satisfied
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run 0 post no
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group one molecule 1 2
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# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords
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