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Merge pull request #2514 from oywg11/tersoff-shift

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Add a shift option to most Tersoff potential variants
This commit is contained in:
Axel Kohlmeyer
2021-01-15 13:59:56 -05:00
committed by GitHub
parent 8060a750d4 84ca5b53e3
commit 5e6411ea5a
41 changed files with 5339 additions and 1179 deletions
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155
unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 1e-12
prerequisites: ! |
pair tersoff/mod/c
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod/c shift -0.001
pair_coeff: ! |
* * Si.tersoff.modc Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -270.144069879548
init_coul: 0
init_stress: ! |2-
3.9009683820158699e+01 4.1712442670553941e+01 4.6810691626449191e+01 -4.8650488078636389e+00 4.8866660639888494e+01 1.1391803040419603e+01
init_forces: ! |2
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64 5.1963330181467731e+00 6.0468262093154790e+00 1.0756287747499645e+01
run_vdwl: -270.147719451179
run_coul: 0
run_stress: ! |2-
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run_forces: ! |2
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...

155
unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/mod
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/mod shift -0.001
pair_coeff: ! |
* * Si.tersoff.mod Si Si Si Si Si Si Si Si
extract: ! ""
natoms: 64
init_vdwl: -271.644724447578
init_coul: 0
init_stress: ! |2-
4.6467578511150705e+01 4.9672630447521129e+01 5.1076156386253835e+01 -9.5884521777215621e+00 3.2774050937983333e+01 3.8044769072311828e+00
init_forces: ! |2
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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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64 3.6027960550152676e+00 3.8649252631032383e+00 5.8903421688741702e+00
...

155
unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-13
prerequisites: ! |
pair tersoff
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff shift -0.001
pair_coeff: ! |
* * SiC.tersoff Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -163.865146267879
init_coul: 0
init_stress: ! |-
-5.5024582031400666e+02 -5.4774409204093763e+02 -5.6246628126776079e+02 -1.4924154780208189e+01 -1.3705992344344143e+01 5.3802808177851460e+01
init_forces: ! |2
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64 5.0707719795244213e+00 5.2903461624479675e+00 -8.6920086960823717e+00
run_vdwl: -163.941878707801
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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64 5.1274485145500339e+00 5.3332641117895028e+00 -8.7191608652211308e+00
...

155
unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 24 Dec 2020
date_generated: Mon Jan 11 03:57:49 202
epsilon: 5e-11
prerequisites: ! |
pair tersoff/zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: tersoff/zbl shift -0.001
pair_coeff: ! |
* * SiC.tersoff.zbl Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -155.022688586515
init_coul: 0
init_stress: ! |-
-5.4681450061751207e+02 -5.4765383545405757e+02 -5.5958816472819717e+02 -1.7937919946334258e+01 -7.4255270557571622e+00 5.3848489658845857e+01
init_forces: ! |2
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58 -9.4061405146957870e+00 -3.1950355396682637e+00 5.4552065222975070e+00
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63 -5.7748251912125133e+00 -5.8348082998315114e+00 -4.9427609042011902e+00
64 5.1516801198779412e+00 5.3652063468862412e+00 -7.4260492325704002e+00
run_vdwl: -155.089673421163
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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...