Commit 2a6561e5 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

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

(cherry picked from commit 433741564d166a5535bebf0e2487db6788d7871e)
parent 2fff78a7

examples/USER/tally/in.force

+3 −0
Original line number Diff line number Diff line
@@ -25,6 +25,9 @@ neighbor 2.0 bin 
fix		1 all shake 0.0001 20 0 b 1 a 1

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



# the following section shows equivalences between using the force/tally compute and other computes and thermo keywords

examples/USER/tally/in.pe

+3 −0
Original line number Diff line number Diff line
@@ -25,6 +25,9 @@ neighbor 2.0 bin 
fix		1 all shake 0.0001 20 0 b 1 a 1

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		hyd type 2

examples/USER/tally/in.stress

+3 −0
Original line number Diff line number Diff line
@@ -25,6 +25,9 @@ neighbor 2.0 bin 
fix		1 all shake 0.0001 20 0 b 1 a 1

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



# the following section shows equivalences between using the stress/tally compute and other computes and thermo keywords

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