ICODE-ADC/lammps
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only collect the per-atom data specific to this test to compare against total pe.

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Axel Kohlmeyer
2020-05-21 11:06:11 -04:00
parent 799b676f89
commit 0788a8ee4f
3 changed files with 3 additions and 3 deletions
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2
unittest/force-styles/angle_style.cpp
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@ -143,7 +143,7 @@ void run_lammps(LAMMPS *lmp)
}; };
command("fix 1 all nve"); 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("compute sum all reduce sum c_pe");
command("thermo_style custom step temp pe press c_sum"); command("thermo_style custom step temp pe press c_sum");
command("thermo 2"); command("thermo 2");

2
unittest/force-styles/bond_style.cpp
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@ -143,7 +143,7 @@ void run_lammps(LAMMPS *lmp)
}; };
command("fix 1 all nve"); 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("compute sum all reduce sum c_pe");
command("thermo_style custom step temp pe press c_sum"); command("thermo_style custom step temp pe press c_sum");
command("thermo 2"); command("thermo 2");

2
unittest/force-styles/pair_style.cpp
View File

@ -143,7 +143,7 @@ void run_lammps(LAMMPS *lmp)
}; };
command("fix 1 all nve"); 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("compute sum all reduce sum c_pe");
command("thermo_style custom step temp pe press c_sum"); command("thermo_style custom step temp pe press c_sum");
command("thermo 2"); command("thermo 2");