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add timestepping unit tests for atom style sphere

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This commit is contained in:
Axel Kohlmeyer
2021-08-22 14:16:50 -04:00
parent bf618b3128
commit bb5a11b330
8 changed files with 648 additions and 0 deletions
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82
unittest/force-styles/tests/fix-timestep-nph_sphere.yaml Normal file
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---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:13:03 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
input_file: in.dipole
natoms: 29
global_scalar: 2.6530736625996387
global_vector: ! |-
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run_pos: ! |2
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run_vel: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-npt_sphere_aniso.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:10:26 2021
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 aniso 1.0 1.0 100.0 drag 0.01 flip no
input_file: in.dipole
natoms: 29
global_scalar: 12.096663886115614
global_vector: ! |-
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run_pos: ! |2
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run_vel: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-npt_sphere_iso.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:07:35 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
input_file: in.dipole
natoms: 29
global_scalar: 9.042301471806704
global_vector: ! |-
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run_pos: ! |2
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run_vel: ! |2
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...

83
unittest/force-styles/tests/fix-timestep-npt_sphere_tri.yaml Normal file
View File

@ -0,0 +1,83 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:15:09 2021
epsilon: 2e-13
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute npt/sphere temp 50.0 ${t_target} 1.0 tri 1.0 1.0 100.0 nreset 2
input_file: in.dipole
natoms: 29
global_scalar: 12.427074202242965
global_vector: ! |-
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run_pos: ! |2
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...

79
unittest/force-styles/tests/fix-timestep-nve_sphere.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 12:41:14 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nve/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nve/sphere
input_file: in.dipole
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...

79
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 12:43:06 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nve/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nve/sphere update dipole
input_file: in.dipole
natoms: 29
run_pos: ! |2
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...

79
unittest/force-styles/tests/fix-timestep-nve_sphere_dipole_dlm.yaml Normal file
View File

@ -0,0 +1,79 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 12:43:20 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nve/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nve/sphere update dipole/dlm
input_file: in.dipole
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-nvt_sphere.yaml Normal file
View File

@ -0,0 +1,82 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:04:41 2021
epsilon: 5e-14
skip_tests:
prerequisites: ! |
atom full
atom dipole
atom sphere
fix nvt/sphere
pair lj/cut/dipole/cut
pre_commands: ! ""
post_commands: ! |
pair_style lj/cut/dipole/cut 8.0
pair_coeff * * 0.0 3.0
fix test solute nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
input_file: in.dipole
natoms: 29
global_scalar: 9.924697652139482
global_vector: ! |-
4 0.43730807201701893 0.3665139279582142 8.603313153695396 1.321384498444087
run_pos: ! |2
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2 3.0850115944710327e-01 2.9513142622511719e+00 -8.4681556480583575e-01
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+00
run_vel: ! |2
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...