From 2a6561e52af01c82106396b401ad6e19a761b31d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 10 Aug 2016 20:25:44 -0400 Subject: [PATCH] add run 0 to USER-TALLY examples to enforce shake constraints on step 0 (cherry picked from commit 433741564d166a5535bebf0e2487db6788d7871e) --- examples/USER/tally/in.force | 3 +++ examples/USER/tally/in.pe | 3 +++ examples/USER/tally/in.stress | 3 +++ 3 files changed, 9 insertions(+) diff --git a/examples/USER/tally/in.force b/examples/USER/tally/in.force index 29e0c6d4b7..bbe76a543e 100644 --- a/examples/USER/tally/in.force +++ b/examples/USER/tally/in.force @@ -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 diff --git a/examples/USER/tally/in.pe b/examples/USER/tally/in.pe index 37bd18dc58..c6228cebd0 100644 --- a/examples/USER/tally/in.pe +++ b/examples/USER/tally/in.pe @@ -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 diff --git a/examples/USER/tally/in.stress b/examples/USER/tally/in.stress index cf848a3737..03fd7142ae 100644 --- a/examples/USER/tally/in.stress +++ b/examples/USER/tally/in.stress @@ -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