From 0aff26705cfd5b72496e0c63b4c6f73414218c7d Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 19 Jun 2024 10:40:19 -0400 Subject: [PATCH] correct force style input --- .../force-styles/tests/mol-pair-dpd_coul_slater_long.yaml | 8 ++++++-- 1 file changed, 6 insertions(+), 2 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml index ea6e026fe2..e75defbf16 100644 --- a/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml +++ b/unittest/force-styles/tests/mol-pair-dpd_coul_slater_long.yaml @@ -12,10 +12,10 @@ pre_commands: ! | variable newton_pair delete variable newton_pair index on comm_modify vel yes +post_commands: ! | kspace_style ewald 1.0e-6 kspace_modify gewald 0.3 kspace_modify compute no -post_commands: ! "" input_file: in.fourmol pair_style: dpd/coul/slater/long 100.0 8.0 11223344 1.0 8.0 pair_coeff: ! | @@ -26,7 +26,11 @@ pair_coeff: ! | 3 3 0.4 3.2 yes 4 4 0.3 3.1 yes 5 5 0.3 3.1 yes -extract: ! "" +extract: ! | + cut_coul 0 + lamda 0 + a0 2 + gamma 2 natoms: 29 init_vdwl: 50.81607024833933 init_coul: 246.30486150616926