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rebless unit test data for tersoff shift bugfix

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This commit is contained in:
Axel Kohlmeyer
2021-01-11 04:21:23 -05:00
parent c21ec5f7e8
commit 412d1c1b72
4 changed files with 528 additions and 528 deletions
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264
unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
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@ -1,6 +1,6 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 4 23:07:58 202
date_generated: Mon Jan 11 03:57:49 202
epsilon: 1e-12
prerequisites: ! |
pair tersoff/mod/c
@ -17,139 +17,139 @@ natoms: 64
init_vdwl: -270.144069879548
init_coul: 0
init_stress: ! |2-
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64 5.3278731334596312e+00 6.1332518638686553e+00 1.0855422408004880e+01
...

264
unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 4 23:07:58 202
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/mod
@ -17,139 +17,139 @@ natoms: 64
init_vdwl: -271.644724447578
init_coul: 0
init_stress: ! |2-
4.6467578218592493e+01 4.9672630049984235e+01 5.1076157076348913e+01 -9.5884521793840669e+00 3.2774051867427808e+01 3.8044767272856479e+00
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init_forces: ! |2
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64 3.5383039610065352e+00 3.8000319194623136e+00 5.8513232448940276e+00
run_vdwl: -271.634962994839
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run_vdwl: -271.634962995706
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

264
unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 4 23:07:58 202
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-13
prerequisites: ! |
pair tersoff
@ -17,139 +17,139 @@ natoms: 64
init_vdwl: -163.865146267879
init_coul: 0
init_stress: ! |-
-5.5024582002938848e+02 -5.4774409247921164e+02 -5.6246628111410462e+02 -1.4924154620676822e+01 -1.3705992691942624e+01 5.3802808263661234e+01
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init_forces: ! |2
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...

264
unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 4 23:07:58 202
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/zbl
@ -17,139 +17,139 @@ natoms: 64
init_vdwl: -155.022688586515
init_coul: 0
init_stress: ! |-
-5.4681450057218228e+02 -5.4765383548840146e+02 -5.5958816473918318e+02 -1.7937919765571383e+01 -7.4255269459431315e+00 5.3848489667060363e+01
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init_forces: ! |2
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run_vdwl: -155.089673420962
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run_vdwl: -155.089673421163
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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...