From 7ec8d025c8a610b607c80f2fda2cf48fcdccf5c2 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 27 Apr 2021 08:29:21 -0400 Subject: [PATCH] tweak epsilon to adjust for numeric noise when using pair_modify nofdotr --- unittest/force-styles/tests/manybody-pair-edip_multi.yaml | 2 +- .../tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml | 2 +- unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml | 2 +- 4 files changed, 4 insertions(+), 4 deletions(-) diff --git a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml index ad2dc9018e..d86aa02b3f 100644 --- a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml +++ b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:09:15 2021 -epsilon: 5e-14 +epsilon: 7.5e-14 prerequisites: ! | pair edip/multi pre_commands: ! | diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml index 91a73b31e3..d9bd7786ba 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:45 2021 -epsilon: 2e-13 +epsilon: 2.5e-13 prerequisites: ! | atom full pair lj/charmm/coul/charmm/implicit diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml index c58a4849da..eaa7ca4fa5 100644 --- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:45 2021 -epsilon: 7.5e-14 +epsilon: 1e-13 prerequisites: ! | atom full pair lj/charmm/coul/long diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml index 863b41f597..0dc745ca26 100644 --- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml @@ -1,7 +1,7 @@ --- lammps_version: 10 Feb 2021 date_generated: Fri Feb 26 23:08:48 2021 -epsilon: 7.5e-14 +epsilon: 1e-13 prerequisites: ! | atom full pair lj/cut/coul/long/cs