From 0788a8ee4facbf2777273816ce1b94f7195ca60f Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Thu, 21 May 2020 11:06:11 -0400 Subject: [PATCH] only collect the per-atom data specific to this test to compare against total pe. --- unittest/force-styles/angle_style.cpp | 2 +- unittest/force-styles/bond_style.cpp | 2 +- unittest/force-styles/pair_style.cpp | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/unittest/force-styles/angle_style.cpp b/unittest/force-styles/angle_style.cpp index a8e8e523e4..59ca6a1c5a 100644 --- a/unittest/force-styles/angle_style.cpp +++ b/unittest/force-styles/angle_style.cpp @@ -143,7 +143,7 @@ void run_lammps(LAMMPS *lmp) }; command("fix 1 all nve"); - command("compute pe all pe/atom"); + command("compute pe all pe/atom angle"); command("compute sum all reduce sum c_pe"); command("thermo_style custom step temp pe press c_sum"); command("thermo 2"); diff --git a/unittest/force-styles/bond_style.cpp b/unittest/force-styles/bond_style.cpp index b1807eeef2..07e44a096e 100644 --- a/unittest/force-styles/bond_style.cpp +++ b/unittest/force-styles/bond_style.cpp @@ -143,7 +143,7 @@ void run_lammps(LAMMPS *lmp) }; command("fix 1 all nve"); - command("compute pe all pe/atom"); + command("compute pe all pe/atom bond"); command("compute sum all reduce sum c_pe"); command("thermo_style custom step temp pe press c_sum"); command("thermo 2"); diff --git a/unittest/force-styles/pair_style.cpp b/unittest/force-styles/pair_style.cpp index a111dfab79..e8da21e9fb 100644 --- a/unittest/force-styles/pair_style.cpp +++ b/unittest/force-styles/pair_style.cpp @@ -143,7 +143,7 @@ void run_lammps(LAMMPS *lmp) }; command("fix 1 all nve"); - command("compute pe all pe/atom"); + command("compute pe all pe/atom pair"); command("compute sum all reduce sum c_pe"); command("thermo_style custom step temp pe press c_sum"); command("thermo 2");